Daily Papers

Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact optical, electronic, and magnetic characteristics through interactions between phonons and other quasiparticles and fields. In this study, we develop an automated first-principles workflow to calculate anharmonic phonon properties and build a comprehensive database encompassing more than 6,000 inorganic compounds. Utilizing this dataset, we train a graph neural network model to predict thermal conductivity values and spectra from structural parameters, demonstrating a scaling law in which prediction accuracy improves with increasing training data size. High-throughput screening with the model enables the identification of materials exhibiting extreme thermal conductivities -- both high and low. The resulting database offers valuable insights into the anharmonic behavior of phonons, thereby accelerating the design and development of advanced functional materials.

In the search for novel intermetallic ternary alloys, much of the effort goes into performing a large number of ab-initio calculations covering a wide range of compositions and structures. These are essential to build a reliable convex hull diagram. While density functional theory (DFT) provides accurate predictions for many systems, its computational overheads set a throughput limit on the number of hypothetical phases that can be probed. Here, we demonstrate how an ensemble of machine-learning spectral neighbor-analysis potentials (SNAPs) can be integrated into a workflow for the construction of accurate ternary convex hull diagrams, highlighting regions fertile for materials discovery. Our workflow relies on using available binary-alloy data both to train the SNAP models and to create prototypes for ternary phases. From the prototype structures, all unique ternary decorations are created and used to form a pool of candidate compounds. The SNAPs are then used to pre-relax the structures and screen the most favourable prototypes, before using DFT to build the final phase diagram. As constructed, the proposed workflow relies on no extra first-principles data to train the machine-learning surrogate model and yields a DFT-level accurate convex hull. We demonstrate its efficacy by investigating the Cu-Ag-Au and Mo-Ta-W ternary systems.

Traditional scientific discovery relies on an iterative hypothesise-experiment-refine cycle that has driven progress for centuries, but its intuitive, ad-hoc implementation often wastes resources, yields inefficient designs, and misses critical insights. This tutorial presents Bayesian Optimisation (BO), a principled probability-driven framework that formalises and automates this core scientific cycle. BO uses surrogate models (e.g., Gaussian processes) to model empirical observations as evolving hypotheses, and acquisition functions to guide experiment selection, balancing exploitation of known knowledge and exploration of uncharted domains to eliminate guesswork and manual trial-and-error. We first frame scientific discovery as an optimisation problem, then unpack BO's core components, end-to-end workflows, and real-world efficacy via case studies in catalysis, materials science, organic synthesis, and molecule discovery. We also cover critical technical extensions for scientific applications, including batched experimentation, heteroscedasticity, contextual optimisation, and human-in-the-loop integration. Tailored for a broad audience, this tutorial bridges AI advances in BO with practical natural science applications, offering tiered content to empower cross-disciplinary researchers to design more efficient experiments and accelerate principled scientific discovery.

Agentic AI marks a major shift in how autonomous systems reason, plan, and execute multi-step tasks. Unlike traditional single model prompting, agentic workflows integrate multiple specialized agents with different Large Language Models(LLMs), tool-augmented capabilities, orchestration logic, and external system interactions to form dynamic pipelines capable of autonomous decision-making and action. As adoption accelerates across industry and research, organizations face a central challenge: how to design, engineer, and operate production-grade agentic AI workflows that are reliable, observable, maintainable, and aligned with safety and governance requirements. This paper provides a practical, end-to-end guide for designing, developing, and deploying production-quality agentic AI systems. We introduce a structured engineering lifecycle encompassing workflow decomposition, multi-agent design patterns, Model Context Protocol(MCP), and tool integration, deterministic orchestration, Responsible-AI considerations, and environment-aware deployment strategies. We then present nine core best practices for engineering production-grade agentic AI workflows, including tool-first design over MCP, pure-function invocation, single-tool and single-responsibility agents, externalized prompt management, Responsible-AI-aligned model-consortium design, clean separation between workflow logic and MCP servers, containerized deployment for scalable operations, and adherence to the Keep it Simple, Stupid (KISS) principle to maintain simplicity and robustness. To demonstrate these principles in practice, we present a comprehensive case study: a multimodal news-analysis and media-generation workflow. By combining architectural guidance, operational patterns, and practical implementation insights, this paper offers a foundational reference to build robust, extensible, and production-ready agentic AI workflows.

This paper introduces Opus, a novel framework for generating and optimizing Workflows tailored to complex Business Process Outsourcing (BPO) use cases, focusing on cost reduction and quality enhancement while adhering to established industry processes and operational constraints. Our approach generates executable Workflows from Intention, defined as the alignment of Client Input, Client Output, and Process Context. These Workflows are represented as Directed Acyclic Graphs (DAGs), with nodes as Tasks consisting of sequences of executable Instructions, including tools and human expert reviews. We adopt a two-phase methodology: Workflow Generation and Workflow Optimization. In the Generation phase, Workflows are generated using a Large Work Model (LWM) informed by a Work Knowledge Graph (WKG) that encodes domain-specific procedural and operational knowledge. In the Optimization phase, Workflows are transformed into Workflow Graphs (WFGs), where optimal Workflows are determined through path optimization. Our experiments demonstrate that state-of-the-art Large Language Models (LLMs) face challenges in reliably retrieving detailed process data as well as generating industry-compliant workflows. The key contributions of this paper include: - The integration of a Work Knowledge Graph (WKG) into a Large Work Model (LWM), enabling the generation of context-aware, semantically aligned, structured and auditable Workflows. - A two-phase approach that combines Workflow Generation from Intention with graph-based Workflow Optimization. - Opus Alpha 1 Large and Opus Alpha 1 Small, models that outperform state-of-the-art LLMs by 38\% and 29\% respectively in Workflow Generation for a Medical Coding use case.

Recent studies have shown that carefully designed workflows coordinating large language models(LLMs) significantly enhance task-solving capabilities compared to using a single model. While an increasing number of works focus on autonomous workflow construction, most existing approaches rely solely on historical experience, leading to limitations in efficiency and adaptability. We argue that while historical experience is valuable, workflow construction should also flexibly respond to the unique characteristics of each task. To this end, we propose an a priori dynamic framework for automated workflow construction. Our framework first leverages Q-table learning to optimize the decision space, guiding agent decisions and enabling effective use of historical experience. At the same time, agents evaluate the current task progress and make a priori decisions regarding the next executing agent, allowing the system to proactively select the more suitable workflow structure for each given task. Additionally, we incorporate mechanisms such as cold-start initialization, early stopping, and pruning to further improve system efficiency. Experimental evaluations on four benchmark datasets demonstrate the feasibility and effectiveness of our approach. Compared to state-of-the-art baselines, our method achieves an average improvement of 4.05%, while reducing workflow construction and inference costs to only 30.68%-48.31% of those required by existing methods.

Automatic workflow generation is the process of automatically synthesizing sequences of LLM calls, tool invocations, and post-processing steps for complex end-to-end tasks. Most prior methods cast this task as an optimization problem with limited theoretical grounding. We propose to cast workflow generation as Bayesian inference over a posterior distribution on workflows, and introduce Bayesian Workflow Generation (BWG), a sampling framework that builds workflows step-by-step using parallel look-ahead rollouts for importance weighting and a sequential in-loop refiner for pool-wide improvements. We prove that, without the refiner, the weighted empirical distribution converges to the target posterior. We instantiate BWG as BayesFlow, a training-free algorithm for workflow construction. Across six benchmark datasets, BayesFlow improves accuracy by up to 9 percentage points over SOTA workflow generation baselines and by up to 65 percentage points over zero-shot prompting, establishing BWG as a principled upgrade to search-based workflow design. Code will be available on https://github.com/BoYuanVisionary/BayesFlow.

Workflows are a fundamental component of automation in enterprise platforms, enabling the orchestration of tasks, data processing, and system integrations. Despite being widely used, building workflows can be complex, often requiring manual configuration through low-code platforms or visual programming tools. To simplify this process, we explore the use of generative foundation models, particularly vision-language models (VLMs), to automatically generate structured workflows from visual inputs. Translating hand-drawn sketches or computer-generated diagrams into executable workflows is challenging due to the ambiguity of free-form drawings, variations in diagram styles, and the difficulty of inferring execution logic from visual elements. To address this, we introduce StarFlow, a framework for generating structured workflow outputs from sketches using vision-language models. We curate a diverse dataset of workflow diagrams -- including synthetic, manually annotated, and real-world samples -- to enable robust training and evaluation. We finetune and benchmark multiple vision-language models, conducting a series of ablation studies to analyze the strengths and limitations of our approach. Our results show that finetuning significantly enhances structured workflow generation, outperforming large vision-language models on this task.

At present, executable visual workflows have emerged as a mainstream paradigm in real-world industrial deployments, offering strong reliability and controllability. However, in current practice, such workflows are almost entirely constructed through manual engineering: developers must carefully design workflows, write prompts for each step, and repeatedly revise the logic as requirements evolve-making development costly, time-consuming, and error-prone. To study whether large language models can automate this multi-round interaction process, we introduce Chat2Workflow, a benchmark for generating executable visual workflows directly from natural language, and propose a robust agentic framework to mitigate recurrent execution errors. Chat2Workflow is built from a large collection of real-world business workflows, with each instance designed so that the generated workflow can be transformed and directly deployed to practical workflow platforms such as Dify and Coze. Experimental results show that while state-of-the-art language models can often capture high-level intent, they struggle to generate correct, stable, and executable workflows, especially under complex or changing requirements. Although our agentic framework yields up to 5.34% resolve rate gains, the remaining real-world gap positions Chat2Workflow as a foundation for advancing industrial-grade automation. Code is available at https://github.com/zjunlp/Chat2Workflow.

Large language models (LLMs) have demonstrated remarkable potential in solving complex tasks across diverse domains, typically by employing agentic workflows that follow detailed instructions and operational sequences. However, constructing these workflows requires significant human effort, limiting scalability and generalizability. Recent research has sought to automate the generation and optimization of these workflows, but existing methods still rely on initial manual setup and fall short of achieving fully automated and effective workflow generation. To address this challenge, we reformulate workflow optimization as a search problem over code-represented workflows, where LLM-invoking nodes are connected by edges. We introduce AFlow, an automated framework that efficiently explores this space using Monte Carlo Tree Search, iteratively refining workflows through code modification, tree-structured experience, and execution feedback. Empirical evaluations across six benchmark datasets demonstrate AFlow's efficacy, yielding a 5.7% average improvement over state-of-the-art baselines. Furthermore, AFlow enables smaller models to outperform GPT-4o on specific tasks at 4.55% of its inference cost in dollars. The code will be available at https://github.com/geekan/MetaGPT.

Recent advancements in large language models (LLMs) have driven a revolutionary paradigm shift in process automation from Robotic Process Automation to Agentic Process Automation by automating the workflow orchestration procedure based on LLMs. However, existing LLMs (even the advanced OpenAI GPT-4o) are confined to achieving satisfactory capability in workflow orchestration. To address this limitation, we present WorkflowLLM, a data-centric framework elaborately designed to enhance the capability of LLMs in workflow orchestration. It first constructs a large-scale fine-tuning dataset WorkflowBench with 106,763 samples, covering 1,503 APIs from 83 applications across 28 categories. Specifically, the construction process can be divided into three phases: (1) Data Collection: we collect real-world workflow data from Apple Shortcuts and RoutineHub, transcribing them into Python-style code. We further equip them with generated hierarchical thought via ChatGPT. (2) Query Expansion: we prompt ChatGPT to generate more task queries to enrich the diversity and complexity of workflows. (3) Workflow Generation: we leverage an annotator model trained on collected data to generate workflows for synthesized queries. Finally, we merge the synthetic samples that pass quality confirmation with the collected samples to obtain the WorkflowBench. Based on WorkflowBench, we fine-tune Llama-3.1-8B to obtain WorkflowLlama. Our experiments show that WorkflowLlama demonstrates a strong capacity to orchestrate complex workflows, while also achieving notable generalization performance on previously unseen APIs. Additionally, WorkflowBench exhibits robust zero-shot generalization capabilities on an out-of-distribution task planning dataset, T-Eval. Our data and code are available at https://github.com/OpenBMB/WorkflowLLM.

LLM-based agents have emerged as promising tools, which are crafted to fulfill complex tasks by iterative planning and action. However, these agents are susceptible to undesired planning hallucinations when lacking specific knowledge for expertise-intensive tasks. To address this, preliminary attempts are made to enhance planning reliability by incorporating external workflow-related knowledge. Despite the promise, such infused knowledge is mostly disorganized and diverse in formats, lacking rigorous formalization and comprehensive comparisons. Motivated by this, we formalize different formats of workflow knowledge and present FlowBench, the first benchmark for workflow-guided planning. FlowBench covers 51 different scenarios from 6 domains, with knowledge presented in diverse formats. To assess different LLMs on FlowBench, we design a multi-tiered evaluation framework. We evaluate the efficacy of workflow knowledge across multiple formats, and the results indicate that current LLM agents need considerable improvements for satisfactory planning. We hope that our challenging benchmark can pave the way for future agent planning research.

Agentic frameworks powered by Large Language Models (LLMs) can be useful tools in scientific workflows by enabling human-AI co-creation. A key challenge is recommending the next steps during workflow creation without relying solely on LLMs, which risk hallucination and require fine-tuning with scarce proprietary data. We propose an episodic memory architecture that stores and retrieves past workflows to guide agents in suggesting plausible next tasks. By matching current workflows with historical sequences, agents can recommend steps based on prior patterns.

Large language model (LLM)-based systems are becoming increasingly popular for solving tasks by constructing executable workflows that interleave LLM calls, information retrieval, tool use, code execution, memory updates, and verification. This survey reviews recent methods for designing and optimizing such workflows, which we treat as agentic computation graphs (ACGs). We organize the literature based on when workflow structure is determined, where structure refers to which components or agents are present, how they depend on each other, and how information flows between them. This lens distinguishes static methods, which fix a reusable workflow scaffold before deployment, from dynamic methods, which select, generate, or revise the workflow for a particular run before or during execution. We further organize prior work along three dimensions: when structure is determined, what part of the workflow is optimized, and which evaluation signals guide optimization (e.g., task metrics, verifier signals, preferences, or trace-derived feedback). We also distinguish reusable workflow templates, run-specific realized graphs, and execution traces, separating reusable design choices from the structures actually deployed in a given run and from realized runtime behavior. Finally, we outline a structure-aware evaluation perspective that complements downstream task metrics with graph-level properties, execution cost, robustness, and structural variation across inputs. Our goal is to provide a clear vocabulary, a unified framework for positioning new methods, a more comparable view of existing body of literature, and a more reproducible evaluation standard for future work in workflow optimizations for LLM agents.

Multi-agent frameworks powered by large language models (LLMs) have demonstrated great success in automated planning and task execution. However, the effective adjustment of Agentic workflows during execution has not been well-studied. A effective workflow adjustment is crucial, as in many real-world scenarios, the initial plan must adjust to unforeseen challenges and changing conditions in real-time to ensure the efficient execution of complex tasks. In this paper, we define workflows as an activity-on-vertex (AOV) graphs. We continuously refine the workflow by dynamically adjusting task allocations based on historical performance and previous AOV with LLM agents. To further enhance system performance, we emphasize modularity in workflow design based on measuring parallelism and dependence complexity. Our proposed multi-agent framework achieved efficient sub-task concurrent execution, goal achievement, and error tolerance. Empirical results across different practical tasks demonstrate dramatic improvements in the efficiency of multi-agent frameworks through dynamic workflow updating and modularization.

Large Language Models (LLMs), with their exceptional ability to handle a wide range of tasks, have driven significant advancements in tackling reasoning and planning tasks, wherein decomposing complex problems into executable workflows is a crucial step in this process. Existing workflow evaluation frameworks either focus solely on holistic performance or suffer from limitations such as restricted scenario coverage, simplistic workflow structures, and lax evaluation standards. To this end, we introduce WorFBench, a unified workflow generation benchmark with multi-faceted scenarios and intricate graph workflow structures. Additionally, we present WorFEval, a systemic evaluation protocol utilizing subsequence and subgraph matching algorithms to accurately quantify the LLM agent's workflow generation capabilities. Through comprehensive evaluations across different types of LLMs, we discover distinct gaps between the sequence planning capabilities and graph planning capabilities of LLM agents, with even GPT-4 exhibiting a gap of around 15%. We also train two open-source models and evaluate their generalization abilities on held-out tasks. Furthermore, we observe that the generated workflows can enhance downstream tasks, enabling them to achieve superior performance with less time during inference. Code and dataset will be available at https://github.com/zjunlp/WorFBench.

This paper introduces the Opus Workflow Evaluation Framework, a probabilistic-normative formulation for quantifying Workflow quality and efficiency. It integrates notions of correctness, reliability, and cost into a coherent mathematical model that enables direct comparison, scoring, and optimization of Workflows. The framework combines the Opus Workflow Reward, a probabilistic function estimating expected performance through success likelihood, resource usage, and output gain, with the Opus Workflow Normative Penalties, a set of measurable functions capturing structural and informational quality across Cohesion, Coupling, Observability, and Information Hygiene. It supports automated Workflow assessment, ranking, and optimization within modern automation systems such as Opus and can be integrated into Reinforcement Learning loops to guide Workflow discovery and refinement. In this paper, we introduce the Opus Workflow Reward model that formalizes Workflow success as a probabilistic expectation over costs and outcomes. We define measurable Opus Workflow Normative Penalties capturing structural, semantic, and signal-related properties of Workflows. Finally, we propose a unified optimization formulation for identifying and ranking optimal Workflows under joint Reward-Penalty trade-offs.

Recent advances in LLM-based multi-agent systems (MAS) show that workflows composed of multiple LLM agents with distinct roles, tools, and communication patterns can outperform single-LLM baselines on complex tasks. However, most frameworks are homogeneous, where all agents share the same base LLM and differ only in prompts, tools, and positions in the workflow. This raises the question of whether such workflows can be simulated by a single agent through multi-turn conversations. We investigate this across seven benchmarks spanning coding, mathematics, general question answering, domain-specific reasoning, and real-world planning and tool use. Our results show that a single agent can reach the performance of homogeneous workflows with an efficiency advantage from KV cache reuse, and can even match the performance of an automatically optimized heterogeneous workflow. Building on this finding, we propose OneFlow, an algorithm that automatically tailors workflows for single-agent execution, reducing inference costs compared to existing automatic multi-agent design frameworks without trading off accuracy. These results position the single-LLM implementation of multi-agent workflows as a strong baseline for MAS research. We also note that single-LLM methods cannot capture heterogeneous workflows due to the lack of KV cache sharing across different LLMs, highlighting future opportunities in developing truly heterogeneous multi-agent systems.

Automating enterprise workflows could unlock $4 trillion/year in productivity gains. Despite being of interest to the data management community for decades, the ultimate vision of end-to-end workflow automation has remained elusive. Current solutions rely on process mining and robotic process automation (RPA), in which a bot is hard-coded to follow a set of predefined rules for completing a workflow. Through case studies of a hospital and large B2B enterprise, we find that the adoption of RPA has been inhibited by high set-up costs (12-18 months), unreliable execution (60% initial accuracy), and burdensome maintenance (requiring multiple FTEs). Multimodal foundation models (FMs) such as GPT-4 offer a promising new approach for end-to-end workflow automation given their generalized reasoning and planning abilities. To study these capabilities we propose ECLAIR, a system to automate enterprise workflows with minimal human supervision. We conduct initial experiments showing that multimodal FMs can address the limitations of traditional RPA with (1) near-human-level understanding of workflows (93% accuracy on a workflow understanding task) and (2) instant set-up with minimal technical barrier (based solely on a natural language description of a workflow, ECLAIR achieves end-to-end completion rates of 40%). We identify human-AI collaboration, validation, and self-improvement as open challenges, and suggest ways they can be solved with data management techniques. Code is available at: https://github.com/HazyResearch/eclair-agents

Large language model (LLM)-based agents are widely deployed in user-facing services but remain error-prone in new tasks, tend to repeat the same failure patterns, and show substantial run-to-run variability. Fixing failures via environment-specific training or manual patching is costly and hard to scale. To enable self-evolving agents in user-facing service environments, we propose WISE-Flow, a workflow-centric framework that converts historical service interactions into reusable procedural experience by inducing workflows with prerequisite-augmented action blocks. At deployment, WISE-Flow aligns the agent's execution trajectory to retrieved workflows and performs prerequisite-aware feasibility reasoning to achieve state-grounded next actions. Experiments on ToolSandbox and τ^2-bench show consistent improvement across base models.

AI-generated content has evolved from monolithic models to modular workflows, particularly on platforms like ComfyUI, enabling customization in creative pipelines. However, crafting effective workflows requires great expertise to orchestrate numerous specialized components, presenting a steep learning curve for users. To address this challenge, we introduce ComfyUI-R1, the first large reasoning model for automated workflow generation. Starting with our curated dataset of 4K workflows, we construct long chain-of-thought (CoT) reasoning data, including node selection, workflow planning, and code-level workflow representation. ComfyUI-R1 is trained through a two-stage framework: (1) CoT fine-tuning for cold start, adapting models to the ComfyUI domain; (2) reinforcement learning for incentivizing reasoning capability, guided by a fine-grained rule-metric hybrid reward, ensuring format validity, structural integrity, and node-level fidelity. Experiments show that our 7B-parameter model achieves a 97\% format validity rate, along with high pass rate, node-level and graph-level F1 scores, significantly surpassing prior state-of-the-art methods that employ leading closed-source models such as GPT-4o and Claude series. Further analysis highlights the critical role of the reasoning process and the advantage of transforming workflows into code. Qualitative comparison reveals our strength in synthesizing intricate workflows with diverse nodes, underscoring the potential of long CoT reasoning in AI art creation.

We introduce a finance & accounting benchmark (Finch) for evaluating AI agents on real-world, enterprise-grade professional workflows -- interleaving data entry, structuring, formatting, web search, cross-file retrieval, calculation, modeling, validation, translation, visualization, and reporting. Finch is sourced from authentic enterprise workspaces at Enron (15,000 spreadsheets and 500,000 emails from 150 employees) and other financial institutions, preserving in-the-wild messiness across multimodal artifacts (text, tables, formulas, charts, code, and images) and spanning diverse domains such as budgeting, trading, and asset management. We propose a workflow construction process that combines LLM-assisted discovery with expert annotation: (1) LLM-assisted, expert-verified derivation of workflows from real-world email threads and version histories of spreadsheet files, and (2) meticulous expert annotation for workflows, requiring over 700 hours of domain-expert effort. This yields 172 composite workflows with 384 tasks, involving 1,710 spreadsheets with 27 million cells, along with PDFs and other artifacts, capturing the intrinsically messy, long-horizon, knowledge-intensive, and collaborative nature of real-world enterprise work. We conduct both human and automated evaluations of frontier AI systems including GPT 5.1, Claude Sonnet 4.5, Gemini 3 Pro, Grok 4, and Qwen 3 Max, and GPT 5.1 Pro spends 16.8 minutes per workflow yet passes only 38.4% of workflows, while Claude Sonnet 4.5 passes just 25.0%. Comprehensive case studies further surface the challenges that real-world enterprise workflows pose for AI agents.

We introduce QualityFlow, a dynamic agentic workflow for program synthesis. Given the English description of a programming problem and a set of unit tests, the model's goal is to synthesize the correct program that solves the problem and passes the tests. QualityFlow includes large language model (LLM) agents resembling a software development team, including code generation, testing, and self-debugging. We propose the LLM Quality Checker, which explicitly "imagines" whether the synthesized programs' execution would conform to the unit tests. The Quality Checks dynamically control the workflow, including actions to submit the final answer, clarify the problem statement, and revert previous workflow steps. Our experiments show that the Quality Checker can precisely accept any correct program, mitigate faulty synthesized tests, and prevent potential workflow deviation. QualityFlow establishes the state-of-the-art results on four program synthesis benchmarks: MBPP, HumanEval, and stricter evaluations from MBPP-EvalPlus and HumanEval-EvalPlus.

Large Language Models (LLMs) have demonstrated effectiveness in code generation tasks. To enable LLMs to address more complex coding challenges, existing research has focused on crafting multi-agent systems with agentic workflows, where complex coding tasks are decomposed into sub-tasks, assigned to specialized agents. Despite their effectiveness, current approaches heavily rely on hand-crafted agentic workflows, with both agent topologies and prompts manually designed, which limits their ability to automatically adapt to different types of coding problems. To address these limitations and enable automated workflow design, we propose Self-Evolving Workflow (SEW), a novel self-evolving framework that automatically generates and optimises multi-agent workflows. Extensive experiments on three coding benchmark datasets, including the challenging LiveCodeBench, demonstrate that our SEW can automatically design agentic workflows and optimise them through self-evolution, bringing up to 33\% improvement on LiveCodeBench compared to using the backbone LLM only. Furthermore, by investigating different representation schemes of workflow, we provide insights into the optimal way to encode workflow information with text.

Critical peer review of scientific manuscripts presents a significant challenge for Large Language Models (LLMs), partly due to data limitations and the complexity of expert reasoning. This report introduces Persistent Workflow Prompting (PWP), a potentially broadly applicable prompt engineering methodology designed to bridge this gap using standard LLM chat interfaces (zero-code, no APIs). We present a proof-of-concept PWP prompt for the critical analysis of experimental chemistry manuscripts, featuring a hierarchical, modular architecture (structured via Markdown) that defines detailed analysis workflows. We develop this PWP prompt through iterative application of meta-prompting techniques and meta-reasoning aimed at systematically codifying expert review workflows, including tacit knowledge. Submitted once at the start of a session, this PWP prompt equips the LLM with persistent workflows triggered by subsequent queries, guiding modern reasoning LLMs through systematic, multimodal evaluations. Demonstrations show the PWP-guided LLM identifying major methodological flaws in a test case while mitigating LLM input bias and performing complex tasks, including distinguishing claims from evidence, integrating text/photo/figure analysis to infer parameters, executing quantitative feasibility checks, comparing estimates against claims, and assessing a priori plausibility. To ensure transparency and facilitate replication, we provide full prompts, detailed demonstration analyses, and logs of interactive chats as supplementary resources. Beyond the specific application, this work offers insights into the meta-development process itself, highlighting the potential of PWP, informed by detailed workflow formalization, to enable sophisticated analysis using readily available LLMs for complex scientific tasks.

Autonomous research systems increasingly make the scientific workflow executable: agents can propose ideas, run code, inspect results, and draft papers. But executable workflows do not by themselves produce research judgment. We analyze where current systems lose trial experience: weak evidence becomes prose, pilot signals become broad claims, memory remains textual, and recurring process failures do not change later behavior. We introduce Sibyl-AutoResearch, a self-evolving AutoResearch framework built around Scientific Trial-and-Error Harnesses. A harness lets agents run bounded trials, preserve positive and negative outcomes, and route lessons into later planning, validation, claim scope, scheduling, critique, writing, and harness repair. We formalize this through two auditable conversion units: trial-to-behavior conversion, which links trial signals to later research actions, and trial-to-harness-behavior conversion, which links recurring process failures to system updates. We implement the framework in SIBYL, a file-backed autonomous research system that exposes the state, roles, memory, gates, and artifact traces needed to inspect these conversion paths. A retrospective audit identifies eight high-confidence conversion events, with a median latency of one iteration and a maximum latency of three iterations. A recovered-failure registry further shows how five naturally occurring failure classes, including duplicate results, stale numbers, and unsupported statistics, were blocked, downgraded, or routed into later repair. These traces do not establish a comparative performance claim; they show that the proposed conversion units are recoverable from realistic autonomous-research workspaces. The SIBYL framework and system are available at https://github.com/Sibyl-Research-Team/AutoResearch-SibylSystem.

This paper introduces the Opus Prompt Intention Framework, designed to improve complex Workflow Generation with instruction-tuned Large Language Models (LLMs). We propose an intermediate Intention Capture layer between user queries and Workflow Generation, implementing the Opus Workflow Intention Framework, which consists of extracting Workflow Signals from user queries, interpreting them into structured Workflow Intention objects, and generating Workflows based on these Intentions. Our results show that this layer enables LLMs to produce logical and meaningful outputs that scale reliably as query complexity increases. On a synthetic benchmark of 1,000 multi-intent query-Workflow(s) pairs, applying the Opus Prompt Intention Framework to Workflow Generation yields consistent improvements in semantic Workflow similarity metrics. In this paper, we introduce the Opus Prompt Intention Framework by applying the concepts of Workflow Signal and Workflow Intention to LLM-driven Workflow Generation. We present a reproducible, customizable LLM-based Intention Capture system to extract Workflow Signals and Workflow Intentions from user queries. Finally, we provide empirical evidence that the proposed system significantly improves Workflow Generation quality compared to direct generation from user queries, particularly in cases of Mixed Intention Elicitation.

ComfyUI provides a widely-adopted, workflow-based interface that enables users to customize various image generation tasks through an intuitive node-based architecture. However, the intricate connections between nodes and diverse modules often present a steep learning curve for users. In this paper, we introduce ComfyGPT, the first self-optimizing multi-agent system designed to generate ComfyUI workflows based on task descriptions automatically. ComfyGPT comprises four specialized agents: ReformatAgent, FlowAgent, RefineAgent, and ExecuteAgent. The core innovation of ComfyGPT lies in two key aspects. First, it focuses on generating individual node links rather than entire workflows, significantly improving generation precision. Second, we proposed FlowAgent, a LLM-based workflow generation agent that uses both supervised fine-tuning (SFT) and reinforcement learning (RL) to improve workflow generation accuracy. Moreover, we introduce FlowDataset, a large-scale dataset containing 13,571 workflow-description pairs, and FlowBench, a comprehensive benchmark for evaluating workflow generation systems. We also propose four novel evaluation metrics: Format Validation (FV), Pass Accuracy (PA), Pass Instruct Alignment (PIA), and Pass Node Diversity (PND). Experimental results demonstrate that ComfyGPT significantly outperforms existing LLM-based methods in workflow generation.

While powerful, the inherent non-determinism of large language model (LLM) agents limits their application in structured operational environments where procedural fidelity and predictable execution are strict requirements. This limitation stems from current architectures that conflate probabilistic, high-level planning with low-level action execution within a single generative process. To address this, we introduce the Source Code Agent framework, a new paradigm built on the "Blueprint First, Model Second" philosophy. Our framework decouples the workflow logic from the generative model. An expert-defined operational procedure is first codified into a source code-based Execution Blueprint, which is then executed by a deterministic engine. The LLM is strategically invoked as a specialized tool to handle bounded, complex sub-tasks within the workflow, but never to decide the workflow's path. We conduct a comprehensive evaluation on the challenging tau-bench benchmark, designed for complex user-tool-rule scenarios. Our results demonstrate that the Source Code Agent establishes a new state-of-the-art, outperforming the strongest baseline by 10.1 percentage points on the average Pass^1 score while dramatically improving execution efficiency. Our work enables the verifiable and reliable deployment of autonomous agents in applications governed by strict procedural logic.

Recent advancements in Large Language Models (LLMs) have shown significant progress in understanding complex natural language. One important application of LLM is LLM-based AI Agent, which leverages the ability of LLM as well as external tools for complex-task solving. To make sure LLM Agents follow an effective and reliable procedure to solve the given task, manually designed workflows are usually used to guide the working mechanism of agents. However, manually designing the workflows requires considerable efforts and domain knowledge, making it difficult to develop and deploy agents on massive scales. To address these issues, we propose AutoFlow, a framework designed to automatically generate workflows for agents to solve complex tasks. AutoFlow takes natural language program as the format of agent workflow and employs a workflow optimization procedure to iteratively optimize the workflow quality. Besides, this work offers two workflow generation methods: fine-tuning-based and in-context-based methods, making the AutoFlow framework applicable to both open-source and closed-source LLMs. Experimental results show that our framework can produce robust and reliable agent workflows. We believe that the automatic generation and interpretation of workflows in natural language represent a promising paradigm for solving complex tasks, particularly with the rapid development of LLMs. The source code of this work is available at https://github.com/agiresearch/AutoFlow.

LLM agents are expected to complete end-to-end units of work across software tools, business services, and local workspaces. Yet many agent benchmarks freeze a curated task set at release time and grade mainly the final response, making it difficult to evaluate agents against evolving workflow demand or verify whether a task was executed. We introduce Claw-Eval-Live, a live benchmark for workflow agents that separates a refreshable signal layer, updated across releases from public workflow-demand signals, from a reproducible, time-stamped release snapshot. Each release is constructed from public workflow-demand signals, with ClawHub Top-500 skills used in the current release, and materialized as controlled tasks with fixed fixtures, services, workspaces, and graders. For grading, Claw-Eval-Live records execution traces, audit logs, service state, and post-run workspace artifacts, using deterministic checks when evidence is sufficient and structured LLM judging only for semantic dimensions. The release contains 105 tasks spanning controlled business services and local workspace repair, and evaluates 13 frontier models under a shared public pass rule. Experiments reveal that reliable workflow automation remains far from solved: the leading model passes only 66.7% of tasks and no model reaches 70%. Failures are structured by task family and execution surface, with HR, management, and multi-system business workflows as persistent bottlenecks and local workspace repair comparatively easier but unsaturated. Leaderboard rank alone is insufficient because models with similar pass rates can diverge in overall completion, and task-level discrimination concentrates in a middle band of tasks. Claw-Eval-Live suggests that workflow-agent evaluation should be grounded twice, in fresh external demand and in verifiable agent action.

Scientific innovation relies on detailed workflows, which include critical steps such as analyzing literature, generating ideas, validating these ideas, interpreting results, and inspiring follow-up research. However, scientific publications that document these workflows are extensive and unstructured. This makes it difficult for both human researchers and AI systems to effectively navigate and explore the space of scientific innovation. To address this issue, we introduce MASSW, a comprehensive text dataset on Multi-Aspect Summarization of Scientific Workflows. MASSW includes more than 152,000 peer-reviewed publications from 17 leading computer science conferences spanning the past 50 years. Using Large Language Models (LLMs), we automatically extract five core aspects from these publications -- context, key idea, method, outcome, and projected impact -- which correspond to five key steps in the research workflow. These structured summaries facilitate a variety of downstream tasks and analyses. The quality of the LLM-extracted summaries is validated by comparing them with human annotations. We demonstrate the utility of MASSW through multiple novel machine-learning tasks that can be benchmarked using this new dataset, which make various types of predictions and recommendations along the scientific workflow. MASSW holds significant potential for researchers to create and benchmark new AI methods for optimizing scientific workflows and fostering scientific innovation in the field. Our dataset is openly available at https://github.com/xingjian-zhang/massw.

AI technologies are moving rapidly from research to production. With the popularity of Foundation Models (FMs) that generate text, images, and video, AI-based systems are increasing their complexity. Compared to traditional AI-based software, systems employing FMs, or GenAI-based systems, are more difficult to design due to their scale and versatility. This makes it necessary to document best practices, known as design patterns in software engineering, that can be used across GenAI applications. Our first contribution is to formalize two techniques, Task Decomposition and Retrieval-Augmented Generation (RAG), as design patterns for GenAI-based systems. We discuss their trade-offs in terms of software quality attributes and comment on alternative approaches. We recommend to AI practitioners to consider these techniques not only from a scientific perspective but also from the standpoint of desired engineering properties such as flexibility, maintainability, safety, and security. As a second contribution, we describe our industry experience applying Task Decomposition and RAG to build a complex real-world GenAI application for enterprise users: Workflow Generation. The task of generating workflows entails generating a specific plan using data from the system environment, taking as input a user requirement. As these two patterns affect the entire AI development cycle, we explain how they impacted the dataset creation, model training, model evaluation, and deployment phases.

Open data repositories hold potential for evidence-based decision-making, yet are inaccessible to non-experts lacking expertise in dataset discovery, schema mapping, and statistical analysis. Large language models show promise for individual tasks, but end-to-end analytical workflows expose fundamental limitations: attention dilutes across growing contexts, specialized reasoning patterns interfere, and errors propagate undetected. We present PublicAgent, a multi-agent framework that addresses these limitations through decomposition into specialized agents for intent clarification, dataset discovery, analysis, and reporting. This architecture maintains focused attention within agent contexts and enables validation at each stage. Evaluation across five models and 50 queries derives five design principles for multi-agent LLM systems. First, specialization provides value independent of model strength--even the strongest model shows 97.5% agent win rates, with benefits orthogonal to model scale. Second, agents divide into universal (discovery, analysis) and conditional (report, intent) categories. Universal agents show consistent effectiveness (std dev 12.4%) while conditional agents vary by model (std dev 20.5%). Third, agents mitigate distinct failure modes--removing discovery or analysis causes catastrophic failures (243-280 instances), while removing report or intent causes quality degradation. Fourth, architectural benefits persist across task complexity with stable win rates (86-92% analysis, 84-94% discovery), indicating workflow management value rather than reasoning enhancement. Fifth, wide variance in agent effectiveness across models (42-96% for analysis) requires model-aware architecture design. These principles guide when and why specialization is necessary for complex analytical workflows while enabling broader access to public data through natural language interfaces.

Agentic AI represents a significant shift in how intelligence is applied within organizations, moving beyond AI-assisted tools toward autonomous systems capable of reasoning, decision-making, and coordinated action across workflows. As these systems mature, they have the potential to automate a substantial share of manual organizational processes, fundamentally reshaping how work is designed, executed, and governed. Although many organizations have adopted AI to improve productivity, most implementations remain limited to isolated use cases and human-centered, tool-driven workflows. Despite increasing awareness of agentic AI's strategic importance, engineering teams and organizational leaders often lack clear guidance on how to operationalize it effectively. Key challenges include an overreliance on traditional software engineering practices, limited integration of business-domain knowledge, unclear ownership of AI-driven workflows, and the absence of sustainable human-AI collaboration models. Consequently, organizations struggle to move beyond experimentation, scale agentic systems, and align them with tangible business value. Drawing on practical experience in designing and deploying agentic AI workflows across multiple organizations and business domains, this paper proposes a pragmatic framework for transitioning organizational functions from manual processes to automated agentic AI systems. The framework emphasizes domain-driven use case identification, systematic delegation of tasks to AI agents, AI-assisted construction of agentic workflows, and small, AI-augmented teams working closely with business stakeholders. Central to the approach is a human-in-the-loop operating model in which individuals act as orchestrators of multiple AI agents, enabling scalable automation while maintaining oversight, adaptability, and organizational control.

Existing AI benchmarks for software automation rarely combine cross-application coordination, autonomous API discovery, and policy adherence. Real business workflows demand all three: a single task may span a CRM, inbox, calendar, and messaging platform - requiring the agent to find the right endpoints, follow a policy document, and write correct data to each system. To address this gap, we introduce AutomationBench, a benchmark for evaluating AI agents on cross-application workflow orchestration via REST APIs. Drawing on real workflow patterns from Zapier's platform, tasks span Sales, Marketing, Operations, Support, Finance, and HR domains. Agents must discover relevant endpoints themselves, follow layered business rules, and navigate environments with irrelevant and sometimes misleading records. Grading is programmatic and end-state only: whether the correct data ended up in the right systems. Even the best frontier models currently score below 10%. AutomationBench provides a challenging, realistic measure of where current models stand relative to the agentic capabilities businesses actually need.

Multi-Agent Systems (MAS) built on large language models typically solve complex tasks by coordinating multiple agents through workflows. Existing approaches generates workflows either at task level or query level, but their relative costs and benefits remain unclear. After rethinking and empirical analyses, we show that query-level workflow generation is not always necessary, since a small set of top-K best task-level workflows together already covers equivalent or even more queries. We further find that exhaustive execution-based task-level evaluation is both extremely token-costly and frequently unreliable. Inspired by the idea of self-evolution and generative reward modeling, we propose a low-cost task-level generation framework SCALE, which means \textbf{S}elf prediction of the optimizer with few shot \textbf{CAL}ibration for \textbf{E}valuation instead of full validation execution. Extensive experiments demonstrate that SCALE maintains competitive performance, with an average degradation of just 0.61\% compared to existing approach across multiple datasets, while cutting overall token usage by up to 83\%.

Agentic systems increasingly solve complex user requests by executing orchestrated workflows, where subtasks are assigned to specialized models or tools and coordinated according to their dependencies. While recent work improves agent efficiency by optimizing the performance--cost--latency frontier, real deployments often impose concrete requirements: a workflow must be completed within a specified budget and before a specified deadline. This shifts the goal from average efficiency optimization to maximizing the probability that the entire workflow completes successfully under explicit budget and deadline constraints. We study constraint-driven online resource allocation for agentic workflows. Given a dependency-structured workflow and estimates of success rates and generation lengths for each subtask--model pair, the executor allocates models and parallel samples across simultaneously executable subtasks while managing the remaining budget and time. We formulate this setting as a finite-horizon stochastic online allocation problem and propose Monte Carlo Portfolio Planning (MCPP), a lightweight closed-loop planner that directly estimates constrained completion probability through simulated workflow executions and replans after observed outcomes. Experiments on CodeFlow and ProofFlow demonstrate that MCPP consistently improves constrained completion probability over strong baselines across a wide range of budget--deadline constraints.

Large Language Models (LLMs) and other foundation models are increasingly used as the core of AI agents. In agentic workflows, these agents plan tasks, interact with humans and peers, and influence scientific outcomes across federated and heterogeneous environments. However, agents can hallucinate or reason incorrectly, propagating errors when one agent's output becomes another's input. Thus, assuring that agents' actions are transparent, traceable, reproducible, and reliable is critical to assess hallucination risks and mitigate their workflow impacts. While provenance techniques have long supported these principles, existing methods fail to capture and relate agent-centric metadata such as prompts, responses, and decisions with the broader workflow context and downstream outcomes. In this paper, we introduce PROV-AGENT, a provenance model that extends W3C PROV and leverages the Model Context Protocol (MCP) and data observability to integrate agent interactions into end-to-end workflow provenance. Our contributions include: (1) a provenance model tailored for agentic workflows, (2) a near real-time, open-source system for capturing agentic provenance, and (3) a cross-facility evaluation spanning edge, cloud, and HPC environments, demonstrating support for critical provenance queries and agent reliability analysis.

The development of general-purpose agents requires a shift from executing simple instructions to completing complex, real-world productivity workflows. However, current tool-use benchmarks remain misaligned with real-world requirements, relying on AI-generated queries, dummy tools, and limited system-level coordination. To address this, we propose GTA-2, a hierarchical benchmark for General Tool Agents (GTA) spanning atomic tool use and open-ended workflows. Built on real-world authenticity, it leverages real user queries, deployed tools, and multimodal contexts. (i) GTA-Atomic, inherited from our prior GTA benchmark, evaluates short-horizon, closed-ended tool-use precision. (ii) GTA-Workflow introduces long-horizon, open-ended tasks for realistic end-to-end completion. To evaluate open-ended deliverables, we propose a recursive checkpoint-based evaluation mechanism that decomposes objectives into verifiable sub-goals, enabling unified evaluation of both model capabilities and agent execution frameworks (i.e., execution harnesses). Experiments reveal a pronounced capability cliff: while frontier models already struggle on atomic tasks (below 50%), they largely fail on workflows, with top models achieving only 14.39% success. Further analysis shows that checkpoint-guided feedback improves performance, while advanced frameworks such as Manus and OpenClaw substantially enhance workflow completion, highlighting the importance of execution harness design beyond the underlying model capacity. These findings provide guidance for developing reliable personal and professional assistants. Dataset and code will be available at https://github.com/open-compass/GTA.

Data science and engineering workflows often span multiple stages, from warehousing to orchestration, using tools like BigQuery, dbt, and Airbyte. As vision language models (VLMs) advance in multimodal understanding and code generation, VLM-based agents could potentially automate these workflows by generating SQL queries, Python code, and GUI operations. This automation can improve the productivity of experts while democratizing access to large-scale data analysis. In this paper, we introduce Spider2-V, the first multimodal agent benchmark focusing on professional data science and engineering workflows, featuring 494 real-world tasks in authentic computer environments and incorporating 20 enterprise-level professional applications. These tasks, derived from real-world use cases, evaluate the ability of a multimodal agent to perform data-related tasks by writing code and managing the GUI in enterprise data software systems. To balance realistic simulation with evaluation simplicity, we devote significant effort to developing automatic configurations for task setup and carefully crafting evaluation metrics for each task. Furthermore, we supplement multimodal agents with comprehensive documents of these enterprise data software systems. Our empirical evaluation reveals that existing state-of-the-art LLM/VLM-based agents do not reliably automate full data workflows (14.0% success). Even with step-by-step guidance, these agents still underperform in tasks that require fine-grained, knowledge-intensive GUI actions (16.2%) and involve remote cloud-hosted workspaces (10.6%). We hope that Spider2-V paves the way for autonomous multimodal agents to transform the automation of data science and engineering workflow. Our code and data are available at https://spider2-v.github.io.

Agentic LLM frameworks that rely on prompted orchestration, where the model itself determines workflow transitions, often suffer from hallucinated routing, infinite loops, and non-reproducible execution. We introduce GraphBit, an engine-orchestrated framework that defines workflows explicitly and deterministically as a directed acyclic graph (DAG). Unlike prompted orchestration, agents in GraphBit operate as typed functions, while a Rust-based engine governs routing, state transitions, and tool invocation, ensuring reproducibility and auditability. The engine supports parallel branch execution, conditional control flow over structured state predicates, and configurable error recovery. A three-tier memory architecture consisting of ephemeral scratch space, structured state, and external connectors isolates context across stages, preventing cascading context bloat that degrades reasoning in long-running pipelines. Across GAIA benchmark tasks spanning zero-tool, document-augmented, and web-enabled workflows, GraphBit outperforms six existing frameworks, achieving the highest accuracy (67.6 percent), zero framework-induced hallucinations, the lowest latency (11.9 ms overhead), and the highest throughput. Ablation studies demonstrate that each memory tier contributes measurably to performance, with deterministic execution providing the greatest gains on tool-intensive tasks representative of real-world deployments.

From ancient water wheels to robotic process automation (RPA), automation technology has evolved throughout history to liberate human beings from arduous tasks. Yet, RPA struggles with tasks needing human-like intelligence, especially in elaborate design of workflow construction and dynamic decision-making in workflow execution. As Large Language Models (LLMs) have emerged human-like intelligence, this paper introduces Agentic Process Automation (APA), a groundbreaking automation paradigm using LLM-based agents for advanced automation by offloading the human labor to agents associated with construction and execution. We then instantiate ProAgent, an LLM-based agent designed to craft workflows from human instructions and make intricate decisions by coordinating specialized agents. Empirical experiments are conducted to detail its construction and execution procedure of workflow, showcasing the feasibility of APA, unveiling the possibility of a new paradigm of automation driven by agents. Our code is public at https://github.com/OpenBMB/ProAgent.

The integration of Large Language Models (LLMs) into the scientific ecosystem raises fundamental questions about the creativity and originality of AI-generated research. Recent work has identified ``smart plagiarism'' as a concern in single-step prompting approaches, where models reproduce existing ideas with terminological shifts. This paper investigates whether agentic workflows -- multi-step systems employing iterative reasoning, evolutionary search, and recursive decomposition -- can generate more novel and feasible research plans. We benchmark five reasoning architectures: Reflection-based iterative refinement, Sakana AI v2 evolutionary algorithms, Google Co-Scientist multi-agent framework, GPT Deep Research (GPT-5.1) recursive decomposition, and Gemini~3 Pro multimodal long-context pipeline. Using evaluations from thirty proposals each on novelty, feasibility, and impact, we find that decomposition-based and long-context workflows achieve mean novelty of 4.17/5, while reflection-based approaches score significantly lower (2.33/5). Results reveal varied performance across research domains, with high-performing workflows maintaining feasibility without sacrificing creativity. These findings support the view that carefully designed multi-stage agentic workflows can advance AI-assisted research ideation.

Structured LLM workflows, where specialized LLM sub-agents execute according to a predefined graph, have become a powerful abstraction for solving complex tasks. Optimizing such workflows, i.e., selecting configurations for each sub-agent to balance accuracy and latency, is challenging due to the combinatorial design space over model choices, reasoning budgets, and workflow structures. Existing cost-aware methods largely treat workflow optimization as a routing problem, selecting a configuration at inference time for each query according to the accuracy-latency objective used during training. We argue that structured LLM workflows can also be optimized from a compilation perspective: before deployment, the system can globally explore the workflow design space and construct a reusable set of workflow-level configurations spanning diverse accuracy-latency trade-offs. Drawing inspiration from machine learning compilers, we introduce FlowCompile, a structured LLM workflow compiler that performs compile-time design space exploration to identify a high-quality, reusable trade-off set. FlowCompile decomposes a workflow into sub-agents, profiles each sub-agent under diverse configurations, and composes these measurements through a structure-aware proxy to estimate workflow-level accuracy and latency. It then identifies diverse high-quality configurations in a single compile-time pass, without retraining or online adaptation. Experiments across diverse workflows and challenging benchmarks show that FlowCompile consistently outperforms heuristically optimized workflow configurations and routing-based baselines, delivering up to 6.4x speedup. The compiled configuration set further serves as a reusable optimization artifact, enabling flexible deployment under varying runtime preferences and supporting downstream selection or routing.

The recent advent of autonomous laboratories, coupled with algorithms for high-throughput screening and active learning, promises to accelerate materials discovery and innovation. As these autonomous systems grow in complexity, the demand for robust and efficient workflow management software becomes increasingly critical. In this paper, we introduce AlabOS, a general-purpose software framework for orchestrating experiments and managing resources, with an emphasis on automated laboratories for materials synthesis and characterization. AlabOS features a reconfigurable experiment workflow model and a resource reservation mechanism, enabling the simultaneous execution of varied workflows composed of modular tasks while eliminating conflicts between tasks. To showcase its capability, we demonstrate the implementation of AlabOS in a prototype autonomous materials laboratory, A-Lab, with around 3,500 samples synthesized over 1.5 years.

In task-oriented dialogue, a system often needs to follow a sequence of actions, called a workflow, that complies with a set of guidelines in order to complete a task. In this paper, we propose the novel problem of multi-step workflow action prediction, in which the system predicts multiple future workflow actions. Accurate prediction of multiple steps allows for multi-turn automation, which can free up time to focus on more complex tasks. We propose three modeling approaches that are simple to implement yet lead to more action automation: 1) fine-tuning on a training dataset, 2) few-shot in-context learning leveraging retrieval and large language model prompting, and 3) zero-shot graph traversal, which aggregates historical action sequences into a graph for prediction. We show that multi-step action prediction produces features that improve accuracy on downstream dialogue tasks like predicting task success, and can increase automation of steps by 20% without requiring as much feedback from a human overseeing the system.

Building deployment-ready LLM agents requires complex orchestration of tools, data sources, and control flow logic, yet existing systems tightly couple agent logic to specific programming languages and deployment models. We present a declarative system that separates agent workflow specification from implementation, enabling the same pipeline definition to execute across multiple backend languages (Java, Python, Go) and deployment environments (cloud-native, on-premises). Our key insight is that most agent workflows consist of common patterns -- data serialization, filtering, RAG retrieval, API orchestration -- that can be expressed through a unified DSL rather than imperative code. This approach transforms agent development from application programming to configuration, where adding new tools or fine-tuning agent behaviors requires only pipeline specification changes, not code deployment. Our system natively supports A/B testing of agent strategies, allowing multiple pipeline variants to run on the same backend infrastructure with automatic metric collection and comparison. We evaluate our approach on real-world e-commerce workflows at PayPal, processing millions of daily interactions. Our results demonstrate 60% reduction in development time, and 3x improvement in deployment velocity compared to imperative implementations. The language's declarative approach enables non-engineers to modify agent behaviors safely, while maintaining sub-100ms orchestration overhead. We show that complex workflows involving product search, personalization, and cart management can be expressed in under 50 lines of DSL compared to 500+ lines of imperative code.

Recent advances in AI-assisted programming have empowered agents to execute complex workflows via command-line interfaces, however, existing benchmarks are limited by short task horizons, data contamination from GitHub scraping, and a lack of fine-grained evaluation metrics, fail to rigorously evaluate the long-horizon planning and execution capabilities essential for realistic software engineering. To address these gaps, we introduce LongCLI-Bench, a comprehensive benchmark designed to evaluate agentic capabilities across long-horizon, realistic tasks. We curated 20 high-quality, long-horizon tasks from over 1,000 computer science assignments and real-world workflows, covering four engineering categories: from scratch, feature addition, bug fixing, and refactoring. We propose a dual-set testing protocol for LongCLI-Bench, which measures requirement fulfillment (fail-to-pass) and regression avoidance (pass-to-pass), and incorporates step-level scoring to pinpoint execution failures. Extensive experiments reveal that even state-of-the-art agents achieve pass rates below 20% in LongCLI-Bench. Step-level analysis further indicates that the majority of tasks stall at less than 30% completion, highlighting that critical failures often occur in the early stages. Although self-correction offers marginal gains, human-agent collaboration through plan injection and interactive guidance yields significantly higher improvements. These results highlight that future research must emphasize the development of synergistic human-agent workflows alongside advances in agents' planning and execution capabilities to overcome key challenges in long-horizon task performance.

Large language model (LLM) agents are increasingly used to assist with operations research (OR) modeling, yet existing OR-oriented benchmarks often reduce evaluation to one-shot translation from a self-contained problem statement into a mathematical formulation or solver program. Such settings abstract away two characteristics of real industrial OR workflows: persistent multi-artifact workspaces and multi-stage task lifecycles. We introduce OR-Space, a full-lifecycle workspace benchmark for evaluating industrial optimization agents across model construction, model revision, and grounded explanation. Each instance is an executable workspace containing business documents, structured data, optional code artifacts, solver outputs, and task-specific evaluators distributed across interdependent files. OR-Space defines three task modes: Build, where agents construct solver-ready optimization models from heterogeneous artifacts; Revise, where agents modify existing models under changing requirements or solver feedback while preserving valid prior logic; and Explain, where agents answer grounded questions about solutions, constraints, and business implications using evidence spread across workspace artifacts. By combining persistent workspaces with lifecycle-oriented tasks, OR-Space evaluates whether agents can perform reliable optimization work beyond end-to-end text generation. We describe the benchmark design, evaluation protocol, and quality-control pipeline, and position OR-Space as a benchmark for studying the reliability, failure modes, and practical readiness of LLM agents in industrial OR workflows.

Most existing Large Language Model (LLM)-based Multi-Agent Systems (MAS) rely on predefined workflows, where human engineers enumerate task states in advance and specify routing rules and contextual injections accordingly. Such workflow-driven designs are essentially rule-based decision trees, which suffer from two fundamental limitations: they require substantial manual effort to anticipate and encode possible task states, and they cannot exhaustively cover the state space of complex real-world tasks. To address these issues, we propose an Information-Flow-Orchestrated Multi-Agent Paradigm via Agent-to-Agent (A2A) Communication from CORAL, in which a dedicated information flow orchestrator continuously monitors task progress and dynamically coordinates other agents through the A2A toolkit using natural language, without relying on predefined workflows. We evaluate our approach on the general-purpose benchmark GAIA, using the representative workflow-based MAS OWL as the baseline while controlling for agent roles and underlying models. Under the pass@1 setting, our method achieves 63.64% accuracy, outperforming OWL's 55.15% by 8.49 percentage points with comparable token consumption. Further case-level analysis shows that our paradigm enables more flexible task monitoring and more robust handling of edge cases. Our implementation is publicly available at: https://github.com/Coral-Protocol/Beyond-Rule-Based-Workflows

Effective incident management in large-scale IT systems relies on troubleshooting guides (TSGs), but their manual execution is slow and error-prone. While recent advances in LLMs offer promise for automating incident management tasks, existing LLM-based solutions lack specialized support for several key challenges, including managing TSG quality issues, interpreting complex control flow, handling data-intensive queries, and exploiting execution parallelism. We first conducted an empirical study on 92 real-world TSGs, and, guided by our findings, we present StepFly, a novel end-to-end agentic framework for troubleshooting guide automation. Our approach features a three-stage workflow: the first stage provides a comprehensive guide together with a tool, TSG Mentor, to assist SREs in improving TSG quality; the second stage performs offline preprocessing using LLMs to extract structured execution DAGs from unstructured TSGs and to create dedicated Query Preparation Plugins (QPPs); and the third stage executes online using a DAG-guided scheduler-executor framework with a memory system to guarantee correct workflow and support parallel execution of independent steps. Our empirical evaluation on a collection of real-world TSGs and incidents demonstrates that StepFly achieves a ~94% success rate on GPT-4.1, outperforming baselines with less time and token consumption. Furthermore, it achieves a remarkable execution time reduction of 32.9% to 70.4% for parallelizable TSGs.

The practical use of text-to-image generation has evolved from simple, monolithic models to complex workflows that combine multiple specialized components. While workflow-based approaches can lead to improved image quality, crafting effective workflows requires significant expertise, owing to the large number of available components, their complex inter-dependence, and their dependence on the generation prompt. Here, we introduce the novel task of prompt-adaptive workflow generation, where the goal is to automatically tailor a workflow to each user prompt. We propose two LLM-based approaches to tackle this task: a tuning-based method that learns from user-preference data, and a training-free method that uses the LLM to select existing flows. Both approaches lead to improved image quality when compared to monolithic models or generic, prompt-independent workflows. Our work shows that prompt-dependent flow prediction offers a new pathway to improving text-to-image generation quality, complementing existing research directions in the field.

This position paper argues that AI-assisted software engineering requires explicit mechanisms for tracking the epistemic status and temporal validity of architectural decisions. LLM coding assistants generate decisions faster than teams can validate them, yet no widely-adopted framework distinguishes conjecture from verified knowledge, prevents trust inflation through conservative aggregation, or detects when evidence expires. We propose three requirements for responsible AI-assisted engineering: (1) epistemic layers that separate unverified hypotheses from empirically validated claims, (2) conservative assurance aggregation grounded in the Gödel t-norm that prevents weak evidence from inflating confidence, and (3) automated evidence decay tracking that surfaces stale assumptions before they cause failures. We formalize these requirements as the First Principles Framework (FPF), ground its aggregation semantics in fuzzy logic, and define a quintet of invariants that any valid aggregation operator must satisfy. Our retrospective audit applying FPF criteria to two internal projects found that 20-25% of architectural decisions had stale evidence within two months, validating the need for temporal accountability. We outline research directions including learnable aggregation operators, federated evidence sharing, and SMT-based claim validation.

Large Language Model (LLM)-based multi-agent systems (MAS) demonstrate remarkable potential for scientific discovery. Existing approaches, however, often automate scientific discovery using predefined workflows that lack rationality constraints. This often leads to aimless hypothesizing and a failure to consistently link hypotheses with evidence, thereby hindering systematic uncertainty reduction. Overcoming these limitations fundamentally requires systematic uncertainty reduction. We introduce PiFlow, an information-theoretical framework, treating automated scientific discovery as a structured uncertainty reduction problem guided by principles (e.g., scientific laws). In evaluations across three distinct scientific domains -- discovering nanomaterial structures, bio-molecules, and superconductor candidates with targeted properties -- our method significantly improves discovery efficiency, reflected by a 73.55\% increase in the Area Under the Curve (AUC) of property values versus exploration steps, and enhances solution quality by 94.06\% compared to a vanilla agent system. Overall, PiFlow serves as a Plug-and-Play method, establishing a novel paradigm shift in highly efficient automated scientific discovery, paving the way for more robust and accelerated AI-driven research. Code is publicly available at our https://github.com/amair-lab/PiFlow{GitHub}.

Text-to-SQL has recently achieved impressive progress, yet remains difficult to apply effectively in real-world scenarios. This gap stems from the reliance on single static workflows, fundamentally limiting scalability to out-of-distribution and long-tail scenarios. Instead of requiring users to select suitable methods through extensive experimentation, we attempt to enable systems to adaptively construct workflows at inference time. Through theoretical and empirical analysis, we demonstrate that optimal dynamic policies consistently outperform the best static workflow, with performance gains fundamentally driven by heterogeneity across candidate workflows. Motivated by this, we propose SquRL, a reinforcement learning framework that enhances LLMs' reasoning capability in adaptive workflow construction. We design a rule-based reward function and introduce two effective training mechanisms: dynamic actor masking to encourage broader exploration, and pseudo rewards to improve training efficiency. Experiments on widely-used Text-to-SQL benchmarks demonstrate that dynamic workflow construction consistently outperforms the best static workflow methods, with especially pronounced gains on complex and out-of-distribution queries. The codes are available at https://github.com/Satissss/SquRL

We introduce the Series-Parallel Workflow Decomposition (SP\-WD) heuristic algorithm for the Workflow Scheduling Problem (WSP) decomposition. We demonstrate that the SPWD algorithm facilitates the scheduling of large WSP instances with the hybrid D-Wave Constrained Quadratic Model solver, enabling the scheduling of instances that would otherwise exceed its capacity limitations. We also describe the accompanying execution environment used to obtain the results of the experiments with real-life workflow instances available in the WfCommons standardization initiative repository.

Modern front-end (FE) development, especially when leveraging the unique features of frameworks like React and Vue, presents distinctive challenges. These include managing modular architectures, ensuring synchronization between data and visual outputs for declarative rendering, and adapting reusable components to various scenarios. Such complexities make it particularly difficult for state-of-the-art large vision-language models (VLMs) to generate accurate and functional code directly from design images. To address these challenges, we propose a reflective agentic workflow that synthesizes high-quality image-text data to capture the diverse characteristics of FE development. This workflow automates the extraction of self-containedA \textbf{self-contained code snippet is one that encapsulates all necessary logic, styling, and dependencies, ensuring it functions independently without requiring external imports or context.} code snippets from real-world projects, renders the corresponding visual outputs, and generates detailed descriptions that link design elements to functional code. To further expand the scope and utility of the synthesis, we introduce three data synthesis strategies: Evolution-based synthesis, which enables scalable and diverse dataset expansion; Waterfall-Model-based synthesis, which generates logically coherent code derived from system requirements; and Additive Development synthesis, which iteratively increases the complexity of human-authored components. We build a large vision-language model, Flame, trained on the synthesized datasets and demonstrate its effectiveness in generating React code via the pass@k metric. Our results suggest that a code VLM trained to interpret images before code generation may achieve better performance.

LLM-based workflows compose specialized agents to execute complex tasks, and these agents usually share substantial context, allowing KV-Cache reuse to save computation. Existing approaches either manage KV-Cache at agent level and fail to exploit the reuse opportunities within workflows, or manage cache at the workflow level but assume that each workflow calls a static sequence of agents. However, practical workflows are typically dynamic, where the sequence of invoked agents and thus induced cache reuse opportunities depend on the context of each task. To serve such dynamic workflows efficiently, we build a system dubbed PBKV (Prediction-Based KV-Cache Management). For each workflow, PBKV predicts the agent invocations in several future steps by fusing the guidance from historical workflows and context of the target workflow. Based on the predictions, PBKV estimates the reuse potential of cache entries and keeps the high-potential entries in GPU memory. To be robust to prediction errors, PBKV utilizes the predictions conservatively during both cache eviction and prefetching. Experiments on three workflow benchmarks show that PBKV achieves up to 1.85times speedup over LRU on dynamic workflows, and up to 1.26times speedup over the SOTA baseline KVFlow on the static workflow.

Despite the potential of language model-based agents to solve real-world tasks such as web navigation, current methods still struggle with long-horizon tasks with complex action trajectories. In contrast, humans can flexibly solve complex tasks by learning reusable task workflows from past experiences and using them to guide future actions. To build agents that can similarly benefit from this process, we introduce Agent Workflow Memory (AWM), a method for inducing commonly reused routines, i.e., workflows, and selectively providing workflows to the agent to guide subsequent generations. AWM flexibly applies to both offline and online scenarios, where agents induce workflows from training examples beforehand or from test queries on the fly. We experiment on two major web navigation benchmarks -- Mind2Web and WebArena -- that collectively cover 1000+ tasks from 200+ domains across travel, shopping, and social media, among others. AWM substantially improves the baseline results by 24.6% and 51.1% relative success rate on Mind2Web and WebArena while reducing the number of steps taken to solve WebArena tasks successfully. Furthermore, online AWM robustly generalizes in cross-task, website, and domain evaluations, surpassing baselines from 8.9 to 14.0 absolute points as train-test task distribution gaps widen.

Much previous AI research has focused on developing monolithic models to maximize their intelligence and capability, with the primary goal of enhancing performance on specific tasks. In contrast, this paper explores an alternative approach: collaborative AI systems that use workflows to integrate models, data sources, and pipelines to solve complex and diverse tasks. We introduce GenAgent, an LLM-based framework that automatically generates complex workflows, offering greater flexibility and scalability compared to monolithic models. The core innovation of GenAgent lies in representing workflows with code, alongside constructing workflows with collaborative agents in a step-by-step manner. We implement GenAgent on the ComfyUI platform and propose a new benchmark, OpenComfy. The results demonstrate that GenAgent outperforms baseline approaches in both run-level and task-level evaluations, showing its capability to generate complex workflows with superior effectiveness and stability.

Language-model agents are increasingly used as persistent coworkers that assist users across multiple working days. During such workflows, the surrounding environment may change independently of the agent: new emails arrive, calendar entries shift, knowledge-base records are updated, and evidence appears across images, scanned PDFs, audio, video, and spreadsheets. Existing benchmarks do not adequately evaluate this setting because they typically run within a single static episode and remain largely text-centric. We introduce , a benchmark for coworker agents built around multi-turn multi-day tasks, a stateful sandboxed service environment whose state evolves between turns, and rule-based verification. The current release contains 100 tasks across 13 professional scenarios, executed against five stateful sandboxed services (filesystem, email, calendar, knowledge base, spreadsheet) and scored by 1537 deterministic Python checkers over post-execution service state; no LLM-as-judge is invoked during scoring. We benchmark seven frontier agent systems. The strongest model reaches 75.8 weighted score, but the best strict Task Success is only 20.0\%, indicating that partial progress is common while complete end-to-end workflow completion remains rare. Turn-level analysis shows that performance drops after the first exogenous environment update, highlighting adaptation to changing state as a key open challenge. We release the benchmark, evaluation harness, and construction pipeline to support reproducible coworker-agent evaluation.

Recent multi-agent frameworks built upon large language models (LLMs) have demonstrated remarkable capabilities in complex task planning. However, in real-world enterprise environments, business workflows are typically composed through modularization and reuse of numerous subprocesses, resulting in intricate workflows characterized by lengthy and deeply nested execution paths. Such complexity poses significant challenges for LLM-driven orchestration, as extended reasoning chains and state-space explosions severely impact planning effectiveness and the proper sequencing of tool invocations. Therefore, developing an orchestration method with controllable structures capable of handling multi-layer nesting becomes a critical issue. To address this, we propose a novel structure-driven orchestration framework Self-Organizing Agent Network (SOAN). SOAN incrementally builds a formalized agent network by identifying and encapsulating structural units as independent agents, enhancing modularity and clarity in orchestration. Extensive evaluations were performed using multiple benchmarks as well as a real-world enterprise workflow dataset. Experimental results demonstrate that SOAN significantly outperforms state-of-the-art methods in terms of adaptability, fault tolerance, and execution efficiency.

We introduce the AI co-mathematician, a workbench for mathematicians to interactively leverage AI agents to pursue open-ended research. The AI co-mathematician is optimized to provide holistic support for the exploratory and iterative reality of mathematical workflows, including ideation, literature search, computational exploration, theorem proving and theory building. By providing an asynchronous, stateful workspace that manages uncertainty, refines user intent, tracks failed hypotheses, and outputs native mathematical artifacts, the system mirrors human collaborative workflows. In early tests, the AI co-mathematician helped researchers solve open problems, identify new research directions, and uncover overlooked literature references. Besides demonstrating a highly interactive paradigm for AI-assisted mathematical discovery, the AI co-mathematician also achieves state of the art results on hard problem-solving benchmarks, including scoring 48% on FrontierMath Tier 4, a new high score among all AI systems evaluated.

LLM-based multi-agent systems decompose complex tasks into interacting roles, but most remain manually orchestrated by prompts, tools, and control rules, while agents are rarely optimized through a unified reinforcement learning interface. Existing RL post-training frameworks mainly target single-policy optimization and lack abstractions for user-defined multi-agent workflows, structured interaction, role-specific credit assignment, and configurable parameter sharing. We present UnityMAS-O, a general RL optimization framework for LLM-based multi-agent systems. UnityMAS-O treats the complete workflow as the optimization unit, rather than a single response or policy trajectory. It represents workflows through four first-class objects: logical agent roles, graph trajectories, user-defined rewards, and agent--model mappings. This decouples logical agents from physical model parameters, supporting full sharing, full separation, and partial sharing, with rewards assigned at role, turn, and trajectory levels. UnityMAS-O extends verl with a Ray-based star-topology runtime. A central controller executes workflows, invokes tools, records structured trajectories, and assembles rewards; model-local worker groups handle rollout, buffering, advantage computation, and distributed PPO-style updates. Users can define agents, workflows, model mappings, and rewards without rewriting the optimization infrastructure. We instantiate UnityMAS-O on retrieval-augmented QA, iterative agentic search, and reflective code generation. Across Natural Questions, HotpotQA, and held-out code tasks, multi-agent RL improves manually specified workflows after optimization, with especially large gains for smaller models and strict code all-passed metrics. These results show that UnityMAS-O can serve as a reusable substrate for converting diverse LLM-based multi-agent workflows into trainable multi-agent RL systems.

This paper introduces Workflow Intention, a novel framework for identifying and encoding process objectives within complex business environments. Workflow Intention is the alignment of Input, Process and Output elements defining a Workflow's transformation objective interpreted from Workflow Signal inside Business Artefacts. It specifies how Input is processed to achieve desired Output, incorporating quality standards, business rules, compliance requirements and constraints. We adopt an end-to-end Business Artefact Encoder and Workflow Signal interpretation methodology involving four steps: Modality-Specific Encoding, Intra-Modality Attention, Inter-Modality Fusion Attention then Intention Decoding. We provide training procedures and critical loss function definitions. In this paper we introduce the concepts of Workflow Signal and Workflow Intention, where Workflow Signal decomposed into Input, Process and Output elements is interpreted from Business Artefacts, and Workflow Intention is a complete triple of these elements. We introduce a mathematical framework for representing Workflow Signal as a vector and Workflow Intention as a tensor, formalizing properties of these objects. Finally, we propose a modular, scalable, trainable, attention-based multimodal generative system to resolve Workflow Intention from Business Artefacts.

Agentic AI enables LLM to dynamically reason, plan, and interact with tools to solve complex tasks. However, agentic workflows often require many iterative reasoning steps and tool invocations, leading to significant operational expense, end-to-end latency and failures due to hallucinations. This work introduces Agent Workflow Optimization (AWO), a framework that identifies and optimizes redundant tool execution patterns to improve the efficiency and robustness of agentic workflows. AWO analyzes existing workflow traces to discover recurring sequences of tool calls and transforms them into meta-tools, which are deterministic, composite tools that bundle multiple agent actions into a single invocation. Meta-tools bypass unnecessary intermediate LLM reasoning steps and reduce operational cost while also shortening execution paths, leading to fewer failures. Experiments on two agentic AI benchmarks show that AWO reduces the number of LLM calls up to 11.9% while also increasing the task success rate by up to 4.2 percent points.

The integration of Large Language Models (LLMs) into software engineering has driven a transition from traditional rule-based systems to autonomous agentic systems capable of solving complex problems. However, systematic progress is hindered by a lack of comprehensive understanding of how benchmarks and solutions interconnect. This survey addresses this gap by providing the first holistic analysis of LLM-powered software engineering, offering insights into evaluation methodologies and solution paradigms. We review over 150 recent papers and propose a taxonomy along two key dimensions: (1) Solutions, categorized into prompt-based, fine-tuning-based, and agent-based paradigms, and (2) Benchmarks, including tasks such as code generation, translation, and repair. Our analysis highlights the evolution from simple prompt engineering to sophisticated agentic systems incorporating capabilities like planning, reasoning, memory mechanisms, and tool augmentation. To contextualize this progress, we present a unified pipeline illustrating the workflow from task specification to deliverables, detailing how different solution paradigms address various complexity levels. Unlike prior surveys that focus narrowly on specific aspects, this work connects 50+ benchmarks to their corresponding solution strategies, enabling researchers to identify optimal approaches for diverse evaluation criteria. We also identify critical research gaps and propose future directions, including multi-agent collaboration, self-evolving systems, and formal verification integration. This survey serves as a foundational guide for advancing LLM-driven software engineering. We maintain a GitHub repository that continuously updates the reviewed and related papers at https://github.com/lisaGuojl/LLM-Agent-SE-Survey.

Enterprise Resource Planning (ERP) systems serve as the digital backbone of modern financial institutions, yet they continue to rely on static, rule-based workflows that limit adaptability, scalability, and intelligence. As business operations grow more complex and data-rich, conventional ERP platforms struggle to integrate structured and unstructured data in real time and to accommodate dynamic, cross-functional workflows. In this paper, we present the first AI-native, agent-based framework for ERP systems, introducing a novel architecture of Generative Business Process AI Agents (GBPAs) that bring autonomy, reasoning, and dynamic optimization to enterprise workflows. The proposed system integrates generative AI with business process modeling and multi-agent orchestration, enabling end-to-end automation of complex tasks such as budget planning, financial reporting, and wire transfer processing. Unlike traditional workflow engines, GBPAs interpret user intent, synthesize workflows in real time, and coordinate specialized sub-agents for modular task execution. We validate the framework through case studies in bank wire transfers and employee reimbursements, two representative financial workflows with distinct complexity and data modalities. Results show that GBPAs achieve up to 40% reduction in processing time, 94% drop in error rate, and improved regulatory compliance by enabling parallelism, risk control insertion, and semantic reasoning. These findings highlight the potential of GBPAs to bridge the gap between generative AI capabilities and enterprise-grade automation, laying the groundwork for the next generation of intelligent ERP systems.

Computational high-throughput virtual screening is essential for identifying redox-active molecules for sustainable applications such as electrochemical carbon capture. A primary challenge in this approach is the high computational cost associated with accurate quantum chemistry calculations. Machine learning foundation potentials (FPs) trained on extensive density functional theory (DFT) calculations offer a computationally efficient alternative. Here, we benchmark the MACE-OMol-0 and UMA FPs against a hierarchy of DFT functionals for predicting experimental molecular redox potentials for both electron transfer (ET) and proton-coupled electron transfer (PCET) reactions. We find that these FPs achieve exceptional accuracy for PCET processes, rivaling their target DFT method. However, the performance is diminished for ET reactions, particularly for multi-electron transfers involving reactive ions that are underrepresented in the OMol25 training data, revealing a key out-of-distribution limitation. To overcome this, we propose an optimal hybrid workflow that uses the FPs for efficient geometry optimization and thermochemical analysis, followed by a crucial single-point DFT energy refinement and an implicit solvation correction. This pragmatic approach provides a robust and scalable strategy for accelerating high-throughput virtual screening in sustainable chemistry.

The high cost of agentic workflows in formal mathematics hinders large-scale data synthesis, exacerbating the scarcity of open-source corpora. To address this, we introduce TheoremForge, a cost-effective formal data synthesis pipeline that decomposes the formalization process into five sub-tasks, which are statement formalization, proof generation, premise selection, proof correction and proof sketching. By implementing a Decoupled Extraction Strategy, the workflow recovers valid training signals from globally failed trajectories, effectively utilizing wasted computation. Experiments on a 2,000-problem benchmark demonstrate that TheoremForge achieves a Verified Rate of 12.6\%, surpassing the 8.6\% baseline, at an average cost of only \0.481 per successful trajectory using Gemini-3-Flash. Crucially, our strategy increases data yield by 1.6\times$ for proof generation compared to standard filtering. These results establish TheoremForge as a scalable framework for constructing a data flywheel to train future expert models. Our code is available https://github.com/timechess/TheoremForge{here}.

Scientific reasoning inherently demands integrating sophisticated toolkits to navigate domain-specific knowledge. Yet, current benchmarks largely overlook agents' ability to orchestrate tools for such rigorous workflows. To bridge this gap, we introduce SciAgentGym, a scalable interactive environment featuring 1,780 domain-specific tools across four natural science disciplines, supported by a robust execution infrastructure. Complementing this, we present SciAgentBench, a tiered evaluation suite designed to stress-test agentic capabilities from elementary actions to long-horizon workflows. Our evaluation identifies a critical bottleneck: state-of-the-art models struggle with complex scientific tool-use. Even for a leading model like GPT-5, success rates drop sharply from 60.6% to 30.9% as interaction horizons extend, primarily due to failures in multi-step workflow execution. To address this, we propose SciForge, a data synthesis method that models the tool action space as a dependency graph to generate logic-aware training trajectories. By fine-tuning on these trajectories, our SciAgent-8B outperforms the significantly larger Qwen3-VL-235B-Instruct while exhibiting positive cross-domain transfer of scientific tool-use capabilities. These results underscore the promising potential of next-generation autonomous scientific agents.

In this work, we propose MetaAgent, an agentic paradigm inspired by the principle of learning-by-doing, where expertise is developed through hands-on practice and continual self-improvement. MetaAgent starts with a minimal workflow, equipped only with basic reasoning and adaptive help-seeking abilities. When a knowledge gap is encountered, MetaAgent generates natural language help requests, which are routed to the most suitable external tool by a dedicated tool router. As MetaAgent solves tasks, it continually conducts self-reflection and answer verification, distilling actionable experience into concise texts that are dynamically incorporated into future task contexts. Besides, MetaAgent autonomously builds in-house tools and a persistent knowledge base by organizing its tool-use history, further enhancing its ability to retrieve and integrate relevant information We term this continual, data-driven process as meta tool learning, through which MetaAgent incrementally refines its reasoning and tool-use strategies, without changing model parameters or requiring further post-training. Evaluated on challenging knowledge discovery benchmarks, including GAIA, WebWalkerQA, and BrowseCamp, MetaAgent consistently outperforms workflow-based baselines and matches or exceeds end-to-end trained agents, demonstrating the promise of self-evolving agentic systems for robust, general-purpose knowledge discovery. We provide our source codes in https://github.com/qhjqhj00/MetaAgent.

Modern scientific research relies on large-scale data, complex workflows, and specialized tools, which existing LLMs and tool-based agents struggle to handle due to limitations in long-horizon planning, robust goal maintenance, and continual learning from execution. To address these issues, in this work, we propose S1-NexusAgent, a self-evolving agent framework designed for multidisciplinary scientific research. S1-NexusAgent adopts a hierarchical Plan-and-CodeAct execution paradigm, decoupling global scientific planning from subtask-level tool execution through a dual-loop architecture, thereby enabling stable modeling of complex research workflows. The system natively supports the Model Context Protocol (MCP), integrates up to thousands of cross-disciplinary scientific tools, and achieves efficient orchestration of heterogeneous research tools via intention-aware dynamic tool retrieval and hot-plug mechanisms. To address long-context and large-scale data challenges in scientific settings, S1-NexusAgent introduces object-reference-based sparse context management, which enables sub-task context isolation and intermediate result compression. Building on this, a Critic Agent automatically evaluates complete execution trajectories and distills high-quality research paths into reusable Scientific Skills, forming a closed loop for continuous self-evolution, which is valuable for sustainable and long-horizon scientific research. Experiments on authoritative scientific benchmarks involving long-horizon planning and complex specialized tool orchestration, including biomini-eval (biology), ChemBench (chemistry), and MatSciBench (material science), demonstrate that S1-NexusAgent achieves state-of-the-art performance, validating its effectiveness and generalization capability in complex scientific tasks.

LLM agents are rapidly evolving from coding assistants into autonomous software engineering systems. However, existing evaluation methodologies remain largely centered on static, isolated, and short-horizon benchmarks that fail to capture the dynamic complexity of real-world production workflows. As a result, benchmark performance may poorly reflect practical capability under realistic runtime environments involving long execution chains, tool interactions, dependency management, and iterative feedback loops. We thus present RAMP, a production-grounded infrastructure for assessing long-horizon software engineering agents. Built upon the YatCC integrated platform, RAMP provides a unified runtime assessment architecture through standardized orchestration and execution interfaces. RAMP introduces realistic compiler-construction workloads with serial dependencies and complex toolchain interactions, together with a staged recovery mechanism for analyzing execution behavior under partial workflow failure. The framework further incorporates utility-oriented multi-dimensional metrics that jointly evaluate outcome quality and process efficiency. We conduct runtime assessments across 15 mainstream models and observe substantial capability degradation that remains largely invisible to conventional isolated benchmarks. Task completion rates progressively collapse across serial workflows, dropping from 100% in the initial stage to only 20% in the final stage, while none of the evaluated models successfully completes the entire pipeline. Runtime analysis reveals systematic failure propagation and significant resource inefficiencies, with computational costs differing by up to three orders of magnitude among comparable models. These findings suggest RAMP advances agentic model evaluation toward continuous, runtime-observable, and production-grounded assessment.

Autonomous agents driven by Large Language Models (LLMs) offer enormous potential for automation. Early proof of this technology can be found in various demonstrations of agents solving complex tasks, interacting with external systems to augment their knowledge, and triggering actions. In particular, workflows involving multiple agents solving complex tasks in a collaborative fashion exemplify their capacity to operate in less strict and less well-defined environments. Thus, a multi-agent approach has great potential for serving as a backbone in many industrial applications, ranging from complex knowledge retrieval systems to next generation robotic process automation. Given the reasoning abilities within the current generation of LLMs, complex processes require a multi-step approach that includes a plan of well-defined and modular tasks. Depending on the level of complexity, these tasks can be executed either by a single agent or a group of agents. In this work, we focus on designing a flexible agent engineering framework with careful attention to planning and execution, capable of handling complex use case applications across various domains. The proposed framework provides reliability in industrial applications and presents techniques to ensure a scalable, flexible, and collaborative workflow for multiple autonomous agents working together towards solving tasks.

Agentic workflows have emerged as a powerful paradigm for solving complex, multi-stage tasks, but serving them at scale is computationally expensive given the many LLM inferences that each request must pass through. Configuration selection, or the cost-aware assignment of workflow agents to specific LLMs, can reduce these costs, but existing approaches bind configuration decisions before request execution, making them ill-suited for the heterogeneous and lengthy execution of workflows. Specifically, system loads can fluctuate rapidly and substantially during a request's lifetime, causing fixed configurations to quickly become suboptimal. We present Aragog, a system that progressively adapts a request's configuration throughout its execution to match runtime dynamics. To make this practical despite the massive space of workflow configurations, Aragog decouples the problem into two core elements -- a one-time routing step that identifies all accuracy-preserving configurations, and a cheap per-stage scheduler that selects among them using up-to-date system observations -- and introduces novel strategies to accelerate each. Across diverse workflows and model families, Aragog increases maximum serving throughput by 50.0--217.0\% and reduces median latency by 32.5--78.9\% at peak request rates, while maintaining accuracy comparable to the most expensive configurations.

Long-horizon workflow agents that operate effectively over extended periods are essential for truly autonomous systems. Their reliable execution critically depends on the ability to reason through ambiguous situations in which clarification seeking is necessary to ensure correct task execution. However, progress is limited by the lack of scalable, task-agnostic frameworks for systematically curating and measuring the impact of ambiguity across custom workflows. We address this gap by introducing LHAW (Long-Horizon Augmented Workflows), a modular, dataset-agnostic synthetic pipeline that transforms any well-specified task into controllable underspecified variants by systematically removing information across four dimensions - Goals, Constraints, Inputs, and Context - at configurable severity levels. Unlike approaches that rely on LLM predictions of ambiguity, LHAW validates variants through empirical agent trials, classifying them as outcome-critical, divergent, or benign based on observed terminal state divergence. We release 285 task variants from TheAgentCompany, SWE-Bench Pro and MCP-Atlas according to our taxonomy alongside formal analysis measuring how current agents detect, reason about, and resolve underspecification across ambiguous settings. LHAW provides the first systematic framework for cost-sensitive evaluation of agent clarification behavior in long-horizon settings, enabling development of reliable autonomous systems.

Interactive agent benchmarks face a tension between scalable construction and realistic workflow evaluation. Hand-authored tasks are expensive to extend and revise, while static prompt evaluation misses failures that only appear when agents operate over persistent state. Existing interactive benchmarks have advanced agent evaluation significantly, but most initialize tasks from clean state and do not systematically test how agents handle pre-existing partial, stale, or conflicting artifacts. We present ClawForge, a generator-backed benchmark framework for executable command-line workflows under state conflict. The framework compiles scenario templates, grounded slots, initialized state, reference trajectories, and validators into reproducible task specifications, and evaluates agents step by step over persistent workflow surfaces using normalized end state and observable side effects rather than exact trajectory matching. We instantiate this framework as the ClawForge-Bench (17 scenarios, 6 ability categories). Results across seven frontier models show that the best model reaches only 45.3% strict accuracy, wrong-state replacement remains below 17\% for all models, and the widest model separation (17% to 90%) is driven by whether agents inspect existing state before acting. Partial-credit and step-efficiency analyses further reveal that many failures are near-miss closures rather than early breakdowns, and that models exhibit qualitatively different failure styles under state conflict.

The rapidly evolving field of Robotic Process Automation (RPA) has made significant strides in automating repetitive processes, yet its effectiveness diminishes in scenarios requiring spontaneous or unpredictable tasks demanded by users. This paper introduces a novel approach, FlowMind, leveraging the capabilities of Large Language Models (LLMs) such as Generative Pretrained Transformer (GPT), to address this limitation and create an automatic workflow generation system. In FlowMind, we propose a generic prompt recipe for a lecture that helps ground LLM reasoning with reliable Application Programming Interfaces (APIs). With this, FlowMind not only mitigates the common issue of hallucinations in LLMs, but also eliminates direct interaction between LLMs and proprietary data or code, thus ensuring the integrity and confidentiality of information - a cornerstone in financial services. FlowMind further simplifies user interaction by presenting high-level descriptions of auto-generated workflows, enabling users to inspect and provide feedback effectively. We also introduce NCEN-QA, a new dataset in finance for benchmarking question-answering tasks from N-CEN reports on funds. We used NCEN-QA to evaluate the performance of workflows generated by FlowMind against baseline and ablation variants of FlowMind. We demonstrate the success of FlowMind, the importance of each component in the proposed lecture recipe, and the effectiveness of user interaction and feedback in FlowMind.

The rapid advancement of Large Language Models (LLMs) and their integration into autonomous agent systems has created unprecedented opportunities for document analysis, decision support, and knowledge retrieval. However, the complexity of developing, evaluating, and iterating on LLM-based agent workflows presents significant barriers to researchers, particularly those without extensive software engineering expertise. We present FROAV (Framework for RAG Observation and Agent Verification), an open-source research platform that democratizes LLM agent research by providing a plug-and-play architecture combining visual workflow orchestration, a comprehensive evaluation framework, and extensible Python integration. FROAV implements a multi-stage Retrieval-Augmented Generation (RAG) pipeline coupled with a rigorous "LLM-as-a-Judge" evaluation system, all accessible through intuitive graphical interfaces. Our framework integrates n8n for no-code workflow design, PostgreSQL for granular data management, FastAPI for flexible backend logic, and Streamlit for human-in-the-loop interaction. Through this integrated ecosystem, researchers can rapidly prototype RAG strategies, conduct prompt engineering experiments, validate agent performance against human judgments, and collect structured feedback-all without writing infrastructure code. We demonstrate the framework's utility through its application to financial document analysis, while emphasizing its material-agnostic architecture that adapts to any domain requiring semantic analysis. FROAV represents a significant step toward making LLM agent research accessible to a broader scientific community, enabling researchers to focus on hypothesis testing and algorithmic innovation rather than system integration challenges.

Large Language Models (LLMs) are increasingly applied to software engineering (SWE), with SWE-bench as a key benchmark. Solutions are split into SWE-Agent frameworks with multi-turn interactions and workflow-based Agentless methods with single-turn verifiable steps. We argue these paradigms are not mutually exclusive: reasoning-intensive Agentless training induces skill priors, including localization, code edit, and self-reflection that enable efficient and effective SWE-Agent adaptation. In this work, we first curate the Agentless training recipe and present Kimi-Dev, an open-source SWE LLM achieving 60.4\% on SWE-bench Verified, the best among workflow approaches. With additional SFT adaptation on 5k publicly-available trajectories, Kimi-Dev powers SWE-Agents to 48.6\% pass@1, on par with that of Claude 3.5 Sonnet (241022 version). These results show that structured skill priors from Agentless training can bridge workflow and agentic frameworks for transferable coding agents.

The proliferation of Large Language Models (LLMs) has created a significant integration challenge in the AI agent ecosystem, often called the "N times M problem," where N models require custom integrations for M tools. This fragmentation stifles innovation and creates substantial development overhead. While the Model Context Protocol (MCP) has emerged as a standard to resolve this, its adoption is hindered by the manual effort required to convert the vast universe of existing software into MCP-compliant services. This is especially true for the millions of open-source repositories on GitHub, the world's largest collection of functional code. This paper introduces Code2MCP, a highly automated, agentic framework designed to transform any GitHub repository into a functional MCP service with minimal human intervention. Our system employs a multi-stage workflow that automates the entire process, from code analysis and environment configuration to service generation and deployment. A key innovation of our framework is an LLM-driven, closed-loop "Run--Review--Fix" cycle, which enables the system to autonomously debug and repair the code it generates. Code2MCP produces not only deployable services but also comprehensive technical documentation, acting as a catalyst to accelerate the MCP ecosystem by systematically unlocking the world's largest open-source code repository and automating the critical last mile of tool integration. The code is open-sourced at https://github.com/DEFENSE-SEU/MCP-Github-Agent.

Large language models (LLMs) have demonstrated strong potential and impressive performance in automating the generation and optimization of workflows. However, existing approaches are marked by limited reasoning capabilities, high computational demands, and significant resource requirements. To address these issues, we propose DebFlow, a framework that employs a debate mechanism to optimize workflows and integrates reflexion to improve based on previous experiences. We evaluated our method across six benchmark datasets, including HotpotQA, MATH, and ALFWorld. Our approach achieved a 3\% average performance improvement over the latest baselines, demonstrating its effectiveness in diverse problem domains. In particular, during training, our framework reduces resource consumption by 37\% compared to the state-of-the-art baselines. Additionally, we performed ablation studies. Removing the Debate component resulted in a 4\% performance drop across two benchmark datasets, significantly greater than the 2\% drop observed when the Reflection component was removed. These findings strongly demonstrate the critical role of Debate in enhancing framework performance, while also highlighting the auxiliary contribution of reflexion to overall optimization.

Despite recent advancements in large language models (LLMs), their performance on complex reasoning problems requiring multi-step thinking and combining various skills is still limited. To address this, we propose a novel framework HDFlow for complex reasoning with LLMs that combines fast and slow thinking modes in an adaptive manner. Our approach consists of two key components: 1) a new approach for slow, deliberate reasoning called Dynamic Workflow, which automatically decomposes complex problems into more manageable sub-tasks and dynamically designs a workflow to assemble specialized LLM or symbolic reasoning tools to solve sub-tasks; 2) Hybrid Thinking, a general framework that dynamically combines fast and slow thinking based on problem complexity. Finally, we propose an easy-to-scale method for automatically synthesizing a large-scale dataset of 27K challenging reasoning problems for complex reasoning and a hybrid thinking tuning method that trains smaller LLMs on this dataset to internalize the fast/slow hybrid reasoning strategies. Experiments on four reasoning benchmark datasets demonstrate that our slow thinking with dynamic workflows significantly outperforms Chain-of-Thought, and hybrid thinking achieves the highest accuracy while providing an effective balance between computational efficiency and performance. Fine-tuning using our hybrid thinking approach also significantly boosts the complex reasoning capabilities of open-source language models. The results showcase the promise of slow thinking, dynamic workflows, and hybrid thinking in expanding the frontier of complex problem-solving with LLMsCode and data will be released at \url{https://github.com/wenlinyao/HDFlow.}.

Scientific research is being reshaped by AI systems that move beyond isolated assistance toward longer-horizon workflows spanning literature grounding, hypothesis generation, experimentation, validation, reporting, and revision. This shift marks a transition from task-level AI for science to workflow-level research automation. Yet current systems remain fragmented, differing in autonomy, domain scope, execution environment, validation mechanism, and human oversight, while still struggling with evidence preservation, reproducibility, weak-direction rejection, provenance tracking, cross-domain robustness, and accountable scientific closure. This survey examines these developments through AutoResearch, defined as the developmental spectrum of AI-powered scientific workflow automation. Within it, Vibe Research denotes the human-steered region of prompt-based assistance and human-verified execution, whereas emerging AI-led systems coordinate larger portions of the discovery loop without achieving robust autonomy. We analyze how research systems redistribute control, evidence, execution, validation, and accountability across workflows and organize the field around five workflow conditions: literature and research grounding; hypothesis formation and planning; experimentation and tool use; feedback, validation, and review; and reporting and knowledge communication. We further synthesize AI scientist systems, mixed-initiative co-research frameworks, benchmarks, domain deployments, and open-source infrastructures. Finally, we propose five evaluation dimensions--novelty, validity, impact, reliability, and provenance--and show that AutoResearch autonomy is domain-conditioned, being more credible in structured, executable, and rapidly verifiable settings but limited in embodied, delayed, heterogeneous, ethical, or institutionally accountable contexts.

Language-model agent systems commonly rely on reactive prompting, in which a single instruction guides the model through an open-ended sequence of reasoning and tool-use steps, leaving control flow and intermediate state implicit and making agent behavior potentially difficult to control. Orchestration frameworks such as LangGraph, DSPy, and CrewAI impose greater structure through explicit workflow definitions, but tightly couple workflow logic with Python, making agents difficult to maintain and modify. In this paper, we introduce AgentSPEX, an Agent SPecification and EXecution Language for specifying LLM-agent workflows with explicit control flow and modular structure, along with a customizable agent harness. AgentSPEX supports typed steps, branching and loops, parallel execution, reusable submodules, and explicit state management, and these workflows execute within an agent harness that provides tool access, a sandboxed virtual environment, and support for checkpointing, verification, and logging. Furthermore, we provide a visual editor with synchronized graph and workflow views for authoring and inspection. We include ready-to-use agents for deep research and scientific research, and we evaluate AgentSPEX on 7 benchmarks. Finally, we show through a user study that AgentSPEX provides a more interpretable and accessible workflow-authoring paradigm than a popular existing agent framework.

Large language models (LLMs) have demonstrated remarkable capabilities in complex reasoning tasks when equipped with external tools. However, current frameworks predominantly rely on sequential processing, leading to inefficient execution particularly for tasks requiring extensive tool interaction. This paper introduces Flash-Searcher, a novel parallel agent reasoning framework that fundamentally reimagines the execution paradigm from sequential chains to directed acyclic graphs (DAGs). Flash-Searcher decomposes complex tasks into subtasks with explicit dependencies, enabling concurrent execution of independent reasoning paths while maintaining logical constraints. Through dynamic workflow optimization, our framework continuously refines the execution graph based on intermediate results, effectively integrating summary module. Comprehensive evaluations across multiple benchmarks demonstrate that Flash-Searcher consistently outperforms existing approaches. Specifically, it achieves 67.7% accuracy on BrowseComp and 83% on xbench-DeepSearch, while reducing agent execution steps by up to 35% compared to current frameworks. Furthermore, when distilling this parallel reasoning pipeline into single models, we observe substantial performance gains across diverse backbone architectures, underscoring the generalizability of our methodology. Our work thus represents a significant advance in agent architecture design, offering a more scalable and efficient paradigm for complex reasoning tasks.

Large language models(LLMs) are now used to power complex multi-turn agentic workflows. Existing systems run agentic inference by loosely assembling isolated components: an LLM inference engine (e.g., vLLM) and a tool orchestrator (e.g., Kubernetes). Although agentic workflows involve multiple LLM and tool requests, these systems schedule and allocate resources separately on a per-request basis, without end-to-end knowledge of the workflow. This leads to sub-optimal management of KV cache and tool execution environments. To address the challenges, we propose ThunderAgent, a fast, simple, and program-aware agentic inference system. We first abstract agentic workflows as LLM Programs, enabling a unified view of heterogeneous resources, including KV caches, system states, and external tool assets such as disk memory and network ports. Built upon this abstraction, ThunderAgent introduces a program-aware scheduler and a tool resource manager designed to maximize KV cache hit rates, mitigate memory imbalances, and enable asynchronous environment preparation. Evaluations across coding, routing, and scientific discovery agents demonstrate that ThunderAgent achieves 1.5-3.6x throughput improvements in serving, 1.8-3.9x in RL rollout, and up to 4.2x disk memory savings compared to state-of-the-art inference systems. To facilitate reproducibility and support future development, we open-source the system implementations of the whole ThunderAgent at: https://github.com/Agentic-Kinetics/ThunderAgent.

We present Agent-Diff, a novel benchmarking framework for evaluating agentic Large Language Models (LLMs) on real-world tasks that execute code via external APIs. Agentic LLM performance varies due to differences in models, external tool access, prompt structures, and agentic frameworks. Benchmarks must make fundamental trade-offs between a sandboxed approach that controls for variation in software environments and more ecologically valid approaches employing real services. Agent-Diff attempts to capture the desirable features of both of these approaches by including access to the real API interfaces for software services while sandboxing the environment in which calls are made, processed, and evaluated. This approach relies on two key innovations. The first is a novel state-diff contract, which separates process from outcome - rather than fuzzy trace or parameter matching, we define task success as whether the expected change in environment state was achieved. The second is a novel sandbox that provides a standardized scripting layer that all models use to execute code against external APIs (Slack, Box, Linear, Google Calendar). Thus, we can evaluate different agentic LLMs against a standardized set of contracts using a unified sandbox while still evaluating their performance on real-world service interfaces. Using the Agent-Diff framework, we provide benchmarks for nine LLMs across 224 tasks utilizing enterprise software workflows. In addition, we evaluate the robustness of the framework with ablation experiments to assess the contribution of access to API documentation on benchmark performance. Code and data: https://github.com/agent-diff-bench/agent-diff.

Automatic research with Large Language Models (LLMs) is rapidly gaining importance, driving the development of increasingly complex workflows involving multi-agent systems, planning, tool usage, code execution, and human-agent interaction to accelerate research processes. However, as more researchers and developers begin to use and build upon these tools and platforms, the complexity and difficulty of extending and maintaining such agentic workflows have become a significant challenge, particularly as algorithms and architectures continue to advance. To address this growing complexity, TinyScientist identifies the essential components of the automatic research workflow and proposes an interactive, extensible, and controllable framework that easily adapts to new tools and supports iterative growth. We provide an open-source codebase, an interactive web demonstration, and a PyPI Python package to make state-of-the-art auto-research pipelines broadly accessible to every researcher and developer.

Advances in AI-assisted research have introduced powerful tools for literature retrieval, hypothesis generation, experimentation, and manuscript preparation. However, systems remain fragmented and lack human-centred workflows. To address these gaps, we introduce AIssistant, an agentic, open-source Human-AI collaborative framework designed to simplify the end-to-end creation of scientific workflows. Since our development is still in an early stage, we present here the first experiments with AIssistant for perspective and review research papers in machine learning. Our system integrates modular tools and agents for literature synthesis, section-wise experimentation, citation management, and automatic LaTeX paper text generation, while maintaining human oversight at every stage to ensure accuracy, coherence, and scholarly rigour. We conducted a comprehensive evaluation across three layers: (1) Independent Human Review, following NeurIPS double-blind standards; (2) Automated LLM Review, using GPT-5 as a scalable human review proxy; and (3) Program Chair Oversight, where the chair monitors the entire review process and makes final validation and acceptance decisions. The results demonstrate that AIssistant improves drafting efficiency and thematic consistency. Nonetheless, Human-AI collaboration remains essential for maintaining factual correctness, methodological soundness, and ethical compliance. Despite its effectiveness, we identify key limitations, including hallucinated citations, difficulty adapting to dynamic paper structures, and incomplete integration of multimodal content.

Reproducibility is central to research credibility, yet large-scale reanalysis of empricial data remains costly because replication packages vary widely in structure, software environment, and documentation. We develop and evaluate an agentic AI workflow that addresses this execution bottleneck while preserving scientific rigor. The system separates scientific reasoning from computational execution: researchers design fixed diagnostic templates, and the workflow automates the acquisition, harmonization, and execution of replication materials using pre-specified, version-controlled code. A structured knowledge layer records resolved failure patterns, enabling adaptation across heterogeneous studies while keeping each pipeline version transparent and stable. We evaluate this workflow on 92 instrumental variable (IV) studies, including 67 with manually verified reproducible 2SLS estimates and 25 newly published IV studies under identical criteria. For each paper, we analyze up to three two-stage least squares (2SLS) specifications, totaling 215. Across the 92 papers, the system achieves 87% end-to-end success overall. Conditional on accessible data and code, reproducibility is 100% at both the paper and specification levels. The framework substantially lowers the cost of executing established empirical protocols and can be adapted in empirical settings where analytic templates and norms of transparency are well established.

Traditional data processing pipelines are typically static and handcrafted for specific tasks, limiting their adaptability to evolving requirements. While general-purpose agents and coding assistants can generate code for well-understood data pipelines, they lack the ability to autonomously monitor, manage, and optimize an end-to-end pipeline once deployed. We present Autonomous Data Processing using Meta-agents (ADP-MA), a framework that dynamically constructs, executes, and iteratively refines data processing pipelines through hierarchical agent orchestration. At its core, meta-agents analyze input data and task specifications to design a multi-phase plan, instantiate specialized ground-level agents, and continuously evaluate pipeline performance. The architecture comprises three key components: a planning module for strategy generation, an orchestration layer for agent coordination and tool integration, and a monitoring loop for iterative evaluation and backtracking. Unlike conventional approaches, ADP-MA emphasizes context-aware optimization, adaptive workload partitioning, and progressive sampling for scalability. Additionally, the framework leverages a diverse set of external tools and can reuse previously designed agents, reducing redundancy and accelerating pipeline construction. We demonstrate ADP-MA through an interactive demo that showcases pipeline construction, execution monitoring, and adaptive refinement across representative data processing tasks.

Large Action Models (LAMs) extend large language models by enabling autonomous decision-making and tool execution, making them promising for automating scientific workflows. However, scientific workflows impose strict requirements on reproducibility, auditability, and deterministic execution, which are not satisfied by generic LLM-based agents. Unconstrained action generation can lead to silent state changes, non-deterministic executions, and irreproducible experimental results, limiting the applicability of LAMs in scientific settings. In this paper, we propose R-LAM, a reproducibility-constrained framework for applying Large Action Models to scientific workflow automation. R-LAM introduces structured action schemas, deterministic execution policies, and explicit provenance tracking to ensure that every action and intermediate artifact is auditable and replayable. The framework supports failure-aware execution loops and controlled workflow forking, enabling iterative experimentation without compromising reproducibility. We implement R-LAM as a lightweight Python framework and release it as an open-source PyPI package to facilitate reproducible research. An experimental evaluation of representative scientific workflows demonstrates that R-LAM improves reproducibility success rates and execution reliability compared to unconstrained LLM-based agents, while retaining adaptive control over workflow execution.

The Materials Genome Initiative catalyzed the proliferation of centralized platforms--SaaS, PaaS, and IaaS--that aggregate computational and experimental resources for accelerated materials discovery. In parallel, breakthroughs in large language models (LLMs) and autonomous agents have created powerful new reasoning capabilities for scientific research. Yet a critical "last mile" problem remains: while we possess world-class models and vast repositories of materials data, we lack the organizational infrastructure to compose these capabilities securely across institutional boundaries. The development of structural and functional materials for harsh service environments--high-temperature alloys, radiation resistant steels, corrosion-resistant coatings--remains characterized by long-term iteration, mechanistic complexity, and high domain expertise--demands that exceed both monolithic agent systems and traditional centralized platforms. To address this gap we propose OpenAaaS, an open-source hierarchical and distributed Agent-as-a-Service framework that enables organized multi-agent collaboration for intelligent materials design. OpenAaaS is built on a single foundational principle: code flows, data stays still. A Master Agent plans and decomposes complex research tasks without requiring direct access to subordinate agents' managed data and computational resources. Sub-agents, deployed as near-data execution nodes, retain full sovereignty over local datasets, proprietary algorithms, and specialized hardware. This architecture guarantees that raw data never leaves its domain of origin while enabling cross-scale, cross-domain secure integration of previously isolated materials intelligence silos. We validate the framework through two representative case studies: (i) AlphaAgent, an evidence-grounded materials literature analysis executor that achieves 4.66/5.0 on deep analytical questions against single-pass RAG baselines; and (ii) an ultra-large-scale hexa-high-entropy alloy descriptor database service that demonstrates secure near-data execution and domain-specific scientific workflows under strict data-sovereignty constraints. OpenAaaS establishes a principled pathway toward "organized research" via agent collectives, offering a scalable foundation for next-generation materials intelligent design platforms. All source code is available at https://github.com/Wolido/OpenAaaS.

The foundational pretraining phase determines a model's capability ceiling, as post-training struggles to overcome capability foundations established during pretraining, yet it remains critically under-explored. This stems from a structural paradox: organizations with computational resources operate under commercial pressures that inhibit transparent disclosure, while academic institutions possess research freedom but lack pretraining-scale computational resources. daVinci-LLM occupies this unexplored intersection, combining industrial-scale resources with full research freedom to advance the science of pretraining. We adopt a fully-open paradigm that treats openness as scientific methodology, releasing complete data processing pipelines, full training processes, and systematic exploration results. Recognizing that the field lacks systematic methodology for data processing, we employ the Data Darwinism framework, a principled L0-L9 taxonomy from filtering to synthesis. We train a 3B-parameter model from random initialization across 8T tokens using a two-stage adaptive curriculum that progressively shifts from foundational capabilities to reasoning-intensive enhancement. Through 200+ controlled ablations, we establish that: processing depth systematically enhances capabilities, establishing it as a critical dimension alongside volume scaling; different domains exhibit distinct saturation dynamics, necessitating adaptive strategies from proportion adjustments to format shifts; compositional balance enables targeted intensification while preventing performance collapse; how evaluation protocol choices shape our understanding of pretraining progress. By releasing the complete exploration process, we enable the community to build upon our findings and systematic methodologies to form accumulative scientific knowledge in pretraining.

Scaling laws are used to plan multi-million-dollar training runs, but fitting those laws can itself cost millions. In modern large-scale workflows, assembling a sufficiently informative set of pilot experiments is already a major budget-allocation problem rather than a routine preprocessing step. We formulate scaling-law fitting as budget-aware sequential experimental design: given a finite pool of runnable experiments with heterogeneous costs, choose which runs to execute so as to maximize extrapolation accuracy in a high-cost target region. We then propose an uncertainty-aware method for sequentially allocating experimental budget toward the runs most useful for target-region extrapolation. Across a diverse benchmark of scaling-law tasks, our method consistently outperforms classical design-based baselines, and often approaches the performance of fitting on the full experimental set while using only about 10% of the total training budget. Our code is available at https://github.com/PlanarG/active-sl.

Point defects play a central role in driving the properties of materials. First-principles methods are widely used to compute defect energetics and structures, including at scale for high-throughput defect databases. However, these methods are computationally expensive, making machine-learning force fields (MLFFs) an attractive alternative for accelerating structural relaxations. Most existing MLFFs are based on graph neural networks (GNNs), which can suffer from oversmoothing and poor representation of long-range interactions. Both of these issues are especially of concern when modeling point defects. To address these challenges, we introduce the Accelerated Deep Atomic Potential Transformer (ADAPT), an MLFF that replaces graph representations with a direct coordinates-in-space formulation and explicitly considers all pairwise atomic interactions. Atoms are treated as tokens, with a Transformer encoder modeling their interactions. Applied to a dataset of silicon point defects, ADAPT achieves a roughly 33 percent reduction in both force and energy prediction errors relative to a state-of-the-art GNN-based model, while requiring only a fraction of the computational cost.

Large Language Model (LLM)-powered agents have unlocked new possibilities for automating human tasks. While prior work has focused on well-defined tasks with specified goals, the capabilities of agents in creative design tasks with open-ended goals remain underexplored. We introduce GraphicBench, a new planning benchmark for graphic design that covers 1,079 user queries and input images across four design types. We further present GraphicTown, an LLM agent framework with three design experts and 46 actions (tools) to choose from for executing each step of the planned workflows in web environments. Experiments with six LLMs demonstrate their ability to generate workflows that integrate both explicit design constraints from user queries and implicit commonsense constraints. However, these workflows often do not lead to successful execution outcomes, primarily due to challenges in: (1) reasoning about spatial relationships, (2) coordinating global dependencies across experts, and (3) retrieving the most appropriate action per step. We envision GraphicBench as a challenging yet valuable testbed for advancing LLM-agent planning and execution in creative design tasks.

Large language model (LLM)-powered agents are increasingly used to plan and execute scientific workflows, yet most research cyberinfrastructure (CI) exposes heterogeneous APIs and implements security models that present barriers for use by agents. We report on our experience using the Model Context Protocol (MCP) as a unifying interface that makes research capabilities discoverable, invokable, and composable. Our approach is pragmatic: we implement thin MCP servers over mature services, including Globus Transfer, Compute, and Search; status APIs exposed by computing facilities; Octopus event fabric; and domain-specific tools such as Garden and Galaxy. We use case studies in computational chemistry, bioinformatics, quantum chemistry, and filesystem monitoring to illustrate how this MCP-oriented architecture can be used in practice. We distill lessons learned and outline open challenges in evaluation and trust for agent-led science.

Agentic workflows, where multiple AI agents collaborate to accomplish complex tasks like reasoning or planning, are becoming increasingly prevalent. However, these workflows often suffer from error propagation and sub-optimal performance, largely due to poorly designed prompts that fail to effectively guide individual agents. This is a critical problem because it limits the reliability and scalability of these powerful systems. We introduce ProRefine, an innovative inference-time prompt optimization method that leverages textual feedback from large language models (LLMs) to address this challenge. ProRefine dynamically refines prompts for multi-step reasoning tasks without additional training or ground truth labels. Evaluated on five benchmark mathematical reasoning datasets, ProRefine significantly surpasses zero-shot Chain-of-Thought baselines by 3 to 37 percentage points. This approach not only boosts accuracy but also allows smaller models to match the performance of larger ones, highlighting its potential for efficient and scalable AI deployment, and democratizing access to high-performing AI.

Large Language Model (LLM) agents are increasingly deployed in complex, multi-step workflows involving planning, tool use, reflection, and interaction with external knowledge systems. These workflows generate rapidly expanding contexts that must be curated, transformed, and compressed to maintain fidelity, avoid attention dilution, and reduce inference cost. Prior work on summarization and query-aware compression largely ignores the multi-step, plan-aware nature of agentic reasoning. In this work, we introduce PAACE (Plan-Aware Automated Context Engineering), a unified framework for optimizing the evolving state of LLM agents through next-k-task relevance modeling, plan-structure analysis, instruction co-refinement, and function-preserving compression. PAACE comprises (1) PAACE-Syn, a large-scale generator of synthetic agent workflows annotated with stepwise compression supervision, and (2) PAACE-FT, a family of distilled, plan-aware compressors trained from successful teacher demonstrations. Experiments on long-horizon benchmarks (AppWorld, OfficeBench, and 8-Objective QA) demonstrate that PAACE consistently improves agent correctness while substantially reducing context load. On AppWorld, PAACE achieves higher accuracy than all baselines while lowering peak context and cumulative dependency. On OfficeBench and multi-hop QA, PAACE improves both accuracy and F1, achieving fewer steps, lower peak tokens, and reduced attention dependency. Distilled PAACE-FT retains 97 percent of the teacher's performance while reducing inference cost by over an order of magnitude, enabling practical deployment of plan-aware compression with compact models.

We present a learning-based system for rapid mass-scale material synthesis that is useful for novice and expert users alike. The user preferences are learned via Gaussian Process Regression and can be easily sampled for new recommendations. Typically, each recommendation takes 40-60 seconds to render with global illumination, which makes this process impracticable for real-world workflows. Our neural network eliminates this bottleneck by providing high-quality image predictions in real time, after which it is possible to pick the desired materials from a gallery and assign them to a scene in an intuitive manner. Workflow timings against Disney's "principled" shader reveal that our system scales well with the number of sought materials, thus empowering even novice users to generate hundreds of high-quality material models without any expertise in material modeling. Similarly, expert users experience a significant decrease in the total modeling time when populating a scene with materials. Furthermore, our proposed solution also offers controllable recommendations and a novel latent space variant generation step to enable the real-time fine-tuning of materials without requiring any domain expertise.

For a full-stack web or app development, it requires a software firm or more specifically a team of experienced developers to contribute a large portion of their time and resources to design the website and then convert it to code. As a result, the efficiency of the development team is significantly reduced when it comes to converting UI wireframes and database schemas into an actual working system. It would save valuable resources and fasten the overall workflow if the clients or developers can automate this process of converting the pre-made full-stack website design to get a partially working if not fully working code. In this paper, we present a novel approach of generating the skeleton code from sketched images using Deep Learning and Computer Vision approaches. The dataset for training are first-hand sketched images of low fidelity wireframes, database schemas and class diagrams. The approach consists of three parts. First, the front-end or UI elements detection and extraction from custom-made UI wireframes. Second, individual database table creation from schema designs and lastly, creating a class file from class diagrams.

Large language models are increasingly deployed as autonomous coding agents and have achieved remarkably strong performance on software engineering benchmarks. However, it is unclear whether such success transfers to computational scientific workflows, where tasks require not only strong coding ability, but also the ability to navigate complex, domain-specific procedures and to interpret results in the context of scientific claims. To address this question, we present AutoMat, a benchmark for evaluating LLM-based agents' ability to reproduce claims from computational materials science. AutoMat poses three interrelated challenges: recovering underspecified computational procedures, navigating specialized toolchains, and determining whether the resulting evidence supports a claim. By working closely with subject matter experts, we curate a set of claims from real materials science papers to test whether coding agents can recover and execute the end-to-end workflow needed to support (or undermine) such claims. We then evaluate multiple representative coding agent settings across several foundation models. Our results show that current LLM-based agents obtain low overall success rates on AutoMat, with the best-performing setting achieving a success rate of only 54.1%. Error analysis further reveals that agents perform worst when workflows must be reconstructed from paper text alone and that they fail primarily due to incomplete procedures, methodological deviations, and execution fragility. Taken together, these findings position AutoMat as both a benchmark for computational scientific reproducibility and a tool for diagnosing the current limitations of agentic systems in AI-for-science settings.

Analyzing Open Source Intelligence (OSINT) from large volumes of data is critical for drafting and publishing comprehensive CTI reports. This process usually follows a three-stage workflow -- triage, deep search and TI drafting. While Large Language Models (LLMs) offer a promising route toward automation, existing benchmarks still have limitations. These benchmarks often consist of tasks that do not reflect real-world analyst workflows. For example, human analysts rarely receive tasks in the form of multiple-choice questions. Also, existing benchmarks often rely on model-centric metrics that emphasize lexical overlap rather than actionable, detailed insights essential for security analysts. Moreover, they typically fail to cover the complete three-stage workflow. To address these issues, we introduce CyberThreat-Eval, which is collected from the daily CTI workflow of a world-leading company. This expert-annotated benchmark assesses LLMs on practical tasks across all three stages as mentioned above. It utilizes analyst-centric metrics that measure factual accuracy, content quality, and operational costs. Our evaluation using this benchmark reveals important insights into the limitations of current LLMs. For example, LLMs often lack the nuanced expertise required to handle complex details and struggle to distinguish between correct and incorrect information. To address these challenges, the CTI workflow incorporates both external ground-truth databases and human expert knowledge. TRA allows human experts to iteratively provide feedback for continuous improvement. The code is available at https://github.com/xschen-beb/CyberThreat-Eval{GitHub} and https://huggingface.co/datasets/xse/CyberThreat-Eval{HuggingFace}.

This paper introduces Galactic Bioware's Life Support System, a semi-closed-circuit breathing apparatus designed for integration into a positive-pressure firefighting suit and governed by an AI control system. The breathing loop incorporates a soda lime CO2 scrubber, a silica gel dehumidifier, and pure O2 replenishment with finite consumables. One-way exhaust valves maintain positive pressure while creating a semi-closed system in which outward venting gradually depletes the gas inventory. Part I develops the physicochemical foundations from first principles, including state-consistent thermochemistry, stoichiometric capacity limits, adsorption isotherms, and oxygen-management constraints arising from both fire safety and toxicity. Part II introduces an AI control architecture that fuses three sensor tiers, external environmental sensing, internal suit atmosphere sensing (with triple-redundant O2 cells and median voting), and firefighter biometrics. The controller combines receding-horizon model-predictive control (MPC) with a learned metabolic model and a reinforcement learning (RL) policy advisor, with all candidate actuator commands passing through a final control-barrier-function safety filter before reaching the hardware. This architecture is intended to optimize performance under unknown mission duration and exertion profiles. In this paper we introduce an 18-state, 3-control nonlinear state-space formulation using only sensors viable in structural firefighting, with triple-redundant O2 sensing and median voting. Finally, we introduce an MPC framework with a dynamic resource scarcity multiplier, an RL policy advisor for warm-starting, and a final control-barrier-function safety filter through which all actuator commands must pass, demonstrating 18-34% endurance improvement in simulation over PID baselines while maintaining tighter physiological and fire-safety margins.

LLM-based reasoning models have enabled the development of agentic systems that act as co-scientists, assisting in multi-step scientific analysis. However, evaluating these systems is challenging, as it requires realistic, end-to-end research scenarios that integrate data analysis, interpretation, and the generation of new insights from the experimental data. To address this limitation, we introduce HeurekaBench, a framework to create benchmarks with exploratory, open-ended research questions for experimental datasets. Each such question is grounded in a scientific study and its corresponding code repository, and is created using a semi-automated pipeline that leverages multiple LLMs to extract insights and generate candidate workflows, which are then verified against reported findings. We instantiate the framework in single-cell biology to obtain sc-HeurekaBench benchmark and use it to compare state-of-the-art single-cell agents. We further showcase the benefits of our benchmark for quantitatively analyzing current design choices in agentic systems. We find that the addition of a critic module can improve ill-formed responses for open-source LLM-based agents by up to 22% and close the gap with their closed-source counterparts. Overall, HeurekaBench sets a path toward rigorous, end-to-end evaluation of scientific agents, grounding benchmark construction in real scientific workflows.

Reinforcement learning (RL) agents improve through trial-and-error, but when reward is sparse and the agent cannot discover successful action sequences, learning stagnates. This has been a notable problem in training deep RL agents to perform web-based tasks, such as booking flights or replying to emails, where a single mistake can ruin the entire sequence of actions. A common remedy is to "warm-start" the agent by pre-training it to mimic expert demonstrations, but this is prone to overfitting. Instead, we propose to constrain exploration using demonstrations. From each demonstration, we induce high-level "workflows" which constrain the allowable actions at each time step to be similar to those in the demonstration (e.g., "Step 1: click on a textbox; Step 2: enter some text"). Our exploration policy then learns to identify successful workflows and samples actions that satisfy these workflows. Workflows prune out bad exploration directions and accelerate the agent's ability to discover rewards. We use our approach to train a novel neural policy designed to handle the semi-structured nature of websites, and evaluate on a suite of web tasks, including the recent World of Bits benchmark. We achieve new state-of-the-art results, and show that workflow-guided exploration improves sample efficiency over behavioral cloning by more than 100x.

Augmenting large language models (LLMs) with external tools has emerged as a promising approach to extend their utility, empowering them to solve practical tasks. Existing work typically empowers LLMs as tool users with a manually designed workflow, where the LLM plans a series of tools in a step-by-step manner, and sequentially executes each tool to obtain intermediate results until deriving the final answer. However, they suffer from two challenges in realistic scenarios: (1) The handcrafted control flow is often ad-hoc and constraints the LLM to local planning; (2) The LLM is instructed to use only manually demonstrated tools or well-trained Python functions, which limits its generalization to new tools. In this work, we first propose Automatic Tool Chain (ATC), a framework that enables the LLM to act as a multi-tool user, which directly utilizes a chain of tools through programming. To scale up the scope of the tools, we next propose a black-box probing method. This further empowers the LLM as a tool learner that can actively discover and document tool usages, teaching themselves to properly master new tools. For a comprehensive evaluation, we build a challenging benchmark named ToolFlow, which diverges from previous benchmarks by its long-term planning scenarios and complex toolset. Experiments on both existing datasets and ToolFlow illustrate the superiority of our framework. Analysis on different settings also validates the effectiveness and the utility of our black-box probing algorithm.

Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort to identify emerging patterns in how these systems can be used across the scientific research lifecycle. We organize the projects into two complementary categories: Knowledge Infrastructure, systems that structure, retrieve, synthesize, and validate scientific information; and Action Systems, systems that execute, coordinate, or automate scientific work across computational and experimental environments. The submissions reveal a shift from single-purpose LLM tools toward integrated, multi-agent workflows that combine retrieval, reasoning, tool use, and domain-specific validation. Prominent themes include retrieval-augmented generation as grounding infrastructure, persistent structured knowledge representations, multimodal and multilingual scientific inputs, and early progress toward laboratory-integrated closed-loop systems. Together, these results suggest that LLMs are evolving from general-purpose assistants into composable infrastructure for scientific reasoning and action. This work provides a community snapshot of that transition and a practical taxonomy for understanding emerging LLM-enabled workflows in materials science and chemistry.

The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan, act, and learn across the full discovery loop. This survey advances a unique pipeline-centric view that spans from corpus curation and pretraining, through domain adaptation and instruction tuning, to goal-conditioned agents interfacing with simulation and experimental platforms. Unlike prior reviews, we treat the entire process as an end-to-end system to be optimized for tangible discovery outcomes rather than proxy benchmarks. This perspective allows us to trace how upstream design choices-such as data curation and training objectives-can be aligned with downstream experimental success through effective credit assignment. To bridge communities and establish a shared frame of reference, we first present an integrated lens that aligns terminology, evaluation, and workflow stages across AI and materials science. We then analyze the field through two focused lenses: From the AI perspective, the survey details LLM strengths in pattern recognition, predictive analytics, and natural language processing for literature mining, materials characterization, and property prediction; from the materials science perspective, it highlights applications in materials design, process optimization, and the acceleration of computational workflows via integration with external tools (e.g., DFT, robotic labs). Finally, we contrast passive, reactive approaches with agentic design, cataloging current contributions while motivating systems that pursue long-horizon goals with autonomy, memory, and tool use. This survey charts a practical roadmap towards autonomous, safety-aware LLM agents aimed at discovering novel and useful materials.

Large Language Model (LLM)-empowered multi-agent systems extend the cognitive boundaries of individual agents through disciplined collaboration and interaction, while constructing these systems often requires labor-intensive manual designs. Despite the availability of methods to automate the design of agentic workflows, they typically seek to identify a static, complex, one-size-fits-all system, which, however, fails to dynamically allocate inference resources based on the difficulty and domain of each query. To address this challenge, we shift away from the pursuit of a monolithic agentic system, instead optimizing the agentic supernet, a probabilistic and continuous distribution of agentic architectures. We introduce MaAS, an automated framework that samples query-dependent agentic systems from the supernet, delivering high-quality solutions and tailored resource allocation (e.g., LLM calls, tool calls, token cost). Comprehensive evaluation across six benchmarks demonstrates that MaAS (I) requires only 6sim45% of the inference costs of existing handcrafted or automated multi-agent systems, (II) surpasses them by 0.54%sim11.82%, and (III) enjoys superior cross-dataset and cross-LLM-backbone transferability.

Foundation models (FM), such as large language models (LLMs), which are large-scale machine learning (ML) models, have demonstrated remarkable adaptability in various downstream software engineering (SE) tasks, such as code completion, code understanding, and software development. As a result, FM leaderboards, especially those hosted on cloud platforms, have become essential tools for SE teams to compare and select the best third-party FMs for their specific products and purposes. However, the lack of standardized guidelines for FM evaluation and comparison threatens the transparency of FM leaderboards and limits stakeholders' ability to perform effective FM selection. As a first step towards addressing this challenge, our research focuses on understanding how these FM leaderboards operate in real-world scenarios ("leaderboard operations") and identifying potential leaderboard pitfalls and areas for improvement ("leaderboard smells"). In this regard, we perform a multivocal literature review to collect up to 721 FM leaderboards, after which we examine their documentation and engage in direct communication with leaderboard operators to understand their workflow patterns. Using card sorting and negotiated agreement, we identify 5 unique workflow patterns and develop a domain model that outlines the essential components and their interaction within FM leaderboards. We then identify 8 unique types of leaderboard smells in LBOps. By mitigating these smells, SE teams can improve transparency, accountability, and collaboration in current LBOps practices, fostering a more robust and responsible ecosystem for FM comparison and selection.

Tool-augmented large language models have advanced from single-turn question answering to deep research workflows that iteratively plan queries, invoke external tools, and synthesize information to address complex information needs. Evaluating such workflows presents a fundamental challenge: reliance on live APIs introduces non-determinism, as tool invocations may yield different results across runs due to temporal drift, rate limiting, and evolving backend states. This variance undermines reproducibility and invalidates cross-system comparisons. We present ScholarGym, a simulation environment for reproducible evaluation of deep research workflows on academic literature. The environment decouples workflow components into query planning, tool invocation, and relevance assessment, enabling fine-grained analysis of each stage under controlled conditions. Built on a static corpus of 570K papers with deterministic retrieval, ScholarGym provides 2,536 queries with expert-annotated ground truth. Experiments across diverse backbone models reveal how reasoning capabilities, planning strategies, and selection mechanisms interact over iterative refinement.

Large language models (LLMs) have shown promise in complex reasoning and tool-based decision making, motivating their application to real-world supply chain management. However, supply chain workflows require reliable long-horizon, multi-step orchestration grounded in domain-specific procedures, which remains challenging for current models. To systematically evaluate LLM performance in this setting, we introduce SupChain-Bench, a unified real-world benchmark that assesses both supply chain domain knowledge and long-horizon tool-based orchestration grounded in standard operating procedures (SOPs). Our experiments reveal substantial gaps in execution reliability across models. We further propose SupChain-ReAct, an SOP-free framework that autonomously synthesizes executable procedures for tool use, achieving the strongest and most consistent tool-calling performance. Our work establishes a principled benchmark for studying reliable long-horizon orchestration in real-world operational settings and highlights significant room for improvement in LLM-based supply chain agents.

Autonomous agents powered by large language models (LLMs) are increasingly deployed in real-world applications requiring complex, long-horizon workflows. However, existing benchmarks predominantly focus on atomic tasks that are self-contained and independent, failing to capture the long-term contextual dependencies and multi-interaction coordination required in realistic scenarios. To address this gap, we introduce OdysseyBench, a comprehensive benchmark for evaluating LLM agents on long-horizon workflows across diverse office applications including Word, Excel, PDF, Email, and Calendar. Our benchmark comprises two complementary splits: OdysseyBench+ with 300 tasks derived from real-world use cases, and OdysseyBench-Neo with 302 newly synthesized complex tasks. Each task requires agent to identify essential information from long-horizon interaction histories and perform multi-step reasoning across various applications. To enable scalable benchmark creation, we propose HomerAgents, a multi-agent framework that automates the generation of long-horizon workflow benchmarks through systematic environment exploration, task generation, and dialogue synthesis. Our extensive evaluation demonstrates that OdysseyBench effectively challenges state-of-the-art LLM agents, providing more accurate assessment of their capabilities in complex, real-world contexts compared to existing atomic task benchmarks. We believe that OdysseyBench will serve as a valuable resource for advancing the development and evaluation of LLM agents in real-world productivity scenarios. In addition, we release OdysseyBench and HomerAgents to foster research along this line.

As large language models (LLMs) advance, the ultimate vision for their role in science is emerging: we could build an AI collaborator to effectively assist human beings throughout the entire scientific research process. We refer to this envisioned system as ResearchGPT. Given that scientific research progresses through multiple interdependent phases, achieving this vision requires rigorous benchmarks that evaluate the end-to-end workflow rather than isolated sub-tasks. To this end, we contribute CS-54k, a high-quality corpus of scientific Q&A pairs in computer science, built from 14k CC-licensed papers. It is constructed through a scalable, paper-grounded pipeline that combines retrieval-augmented generation (RAG) with multi-stage quality control to ensure factual grounding. From this unified corpus, we derive two complementary subsets: CS-4k, a carefully curated benchmark for evaluating AI's ability to assist scientific research, and CS-50k, a large-scale training dataset. Extensive experiments demonstrate that CS-4k stratifies state-of-the-art LLMs into distinct capability tiers. Open models trained on CS-50k with supervised training and reinforcement learning demonstrate substantial improvements. Even 7B-scale models, when properly trained, outperform many larger proprietary systems, such as GPT-4.1, GPT-4o, and Gemini 2.5 Pro. This indicates that making AI models better research assistants relies more on domain-aligned training with high-quality data than on pretraining scale or general benchmark performance. We release CS-4k and CS-50k in the hope of fostering AI systems as reliable collaborators in CS research.

Rigorous performance evaluation is essential for developing robust algorithms for high-throughput computational chemistry. Traditional benchmarking, however, often struggles to account for system-specific variability, making it difficult to form actionable conclusions. We present a Bayesian hierarchical modeling framework that rigorously quantifies performance metrics and their uncertainty, enabling a nuanced comparison of algorithmic strategies. We apply this framework to analyze the Dimer method, comparing Conjugate Gradient (CG) and L-BFGS rotation optimizers, with and without the removal of external rotations, across a benchmark of 500 molecular systems. Our analysis confirms that CG offers higher overall robustness than L-BFGS in this context. While the theoretically-motivated removal of external rotations led to higher computational cost (>40% more energy and force calls) for most systems in this set, our models also reveal a subtle interplay, hinting that this feature may improve the reliability of the L-BFGS optimizer. Rather than identifying a single superior method, our findings support the design of adaptive "chain of methods" workflows. This work showcases how a robust statistical paradigm can move beyond simple performance rankings to inform the intelligent, context-dependent application of computational chemistry methods.