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Sep 3

Molecular LLM Agents: From Architectural Design to Scientific Autonomy

Molecular science represents an important frontier for LLM-based agents. Unlike general agents that mainly operate over natural language, code, or web environments, molecular LLM agents must perceive, reason about, and act upon chemical objects across symbolic strings, molecular graphs, 3D conformations, spectra, simulations, and wet-lab measurements. Their capabilities depend on chemically faithful molecular perception, an LLM-centered agent framework, domain-specific tool grounding, and computational or experimental feedback, in addition to planning and tool use. This work develops a conceptual framework for molecular LLM agents from two complementary perspectives. First, we introduce an architectural view of molecular-agent design, covering molecular representation and perception, the agent framework, domain-specific toolboxes, and learning and optimization. Second, we propose a scientific autonomy ladder inspired by staged autonomy in engineering systems, categorizing agents into four levels: L1 assistive or fixed workflows, L2 adaptive computational agents, L3 feedback-aware physical experiment agents, and L4 scientific-agenda agents. Together, these two perspectives establish a comprehensive framework for comparing existing molecular LLM agents, identifying missing capabilities and deployment risks, and guiding the design, evaluation, and deployment of future agents in molecular discovery workflows.

  • 11 authors
·
Aug 24

RefTool: Enhancing Model Reasoning with Reference-Guided Tool Creation

Tools enhance the reasoning capabilities of large language models (LLMs) in complex problem-solving tasks, but not all tasks have available tools. In the absence of predefined tools, prior works have explored instructing LLMs to generate tools on their own. However, such approaches rely heavily on the models' internal knowledge and would fail in domains beyond the LLMs' knowledge scope. To address this limitation, we propose RefTool, a reference-guided framework for automatic tool creation that leverages structured external materials such as textbooks. RefTool consists of two modules: (1) tool creation, where LLMs generate executable tools from reference content, validate them using illustrative examples, and organize them hierarchically into a toolbox; and (2) tool utilization, where LLMs navigate the toolbox structure to select and apply the appropriate tools to solve problems. Experiments on causality, physics, and chemistry benchmarks demonstrate that RefTool outperforms existing tool-creation and domain-specific reasoning methods by 11.3% on average accuracy, while being cost-efficient and broadly generalizable. Analyses reveal that grounding tool creation in references produces accurate and faithful tools, and that the hierarchical structure facilitates effective tool selection. RefTool enables LLMs to overcome knowledge limitations, demonstrating the value of grounding tool creation in external references for enhanced and generalizable reasoning.

  • 4 authors
·
May 27, 2025

VenusBench-GD: A Comprehensive Multi-Platform GUI Benchmark for Diverse Grounding Tasks

GUI grounding is a critical component in building capable GUI agents. However, existing grounding benchmarks suffer from significant limitations: they either provide insufficient data volume and narrow domain coverage, or focus excessively on a single platform and require highly specialized domain knowledge. In this work, we present VenusBench-GD, a comprehensive, bilingual benchmark for GUI grounding that spans multiple platforms, enabling hierarchical evaluation for real-word applications. VenusBench-GD contributes as follows: (i) we introduce a large-scale, cross-platform benchmark with extensive coverage of applications, diverse UI elements, and rich annotated data, (ii) we establish a high-quality data construction pipeline for grounding tasks, achieving higher annotation accuracy than existing benchmarks, and (iii) we extend the scope of element grounding by proposing a hierarchical task taxonomy that divides grounding into basic and advanced categories, encompassing six distinct subtasks designed to evaluate models from complementary perspectives. Our experimental findings reveal critical insights: general-purpose multimodal models now match or even surpass specialized GUI models on basic grounding tasks. In contrast, advanced tasks, still favor GUI-specialized models, though they exhibit significant overfitting and poor robustness. These results underscore the necessity of comprehensive, multi-tiered evaluation frameworks.

inclusionAI inclusionAI
·
Dec 18, 2025 2

Scaling Computer-Use Grounding via User Interface Decomposition and Synthesis

Graphical user interface (GUI) grounding, the ability to map natural language instructions to specific actions on graphical user interfaces, remains a critical bottleneck in computer use agent development. Current benchmarks oversimplify grounding tasks as short referring expressions, failing to capture the complexity of real-world interactions that require software commonsense, layout understanding, and fine-grained manipulation capabilities. To address these limitations, we introduce OSWorld-G, a comprehensive benchmark comprising 564 finely annotated samples across diverse task types including text matching, element recognition, layout understanding, and precise manipulation. Additionally, we synthesize and release the largest computer use grounding dataset Jedi, which contains 4 million examples through multi-perspective decoupling of tasks. Our multi-scale models trained on Jedi demonstrate its effectiveness by outperforming existing approaches on ScreenSpot-v2, ScreenSpot-Pro, and our OSWorld-G. Furthermore, we demonstrate that improved grounding with Jedi directly enhances agentic capabilities of general foundation models on complex computer tasks, improving from 5% to 27% on OSWorld. Through detailed ablation studies, we identify key factors contributing to grounding performance and verify that combining specialized data for different interface elements enables compositional generalization to novel interfaces. All benchmark, data, checkpoints, and code are open-sourced and available at https://osworld-grounding.github.io.

  • 15 authors
·
May 19, 2025 2

GUIDE: Resolving Domain Bias in GUI Agents through Real-Time Web Video Retrieval and Plug-and-Play Annotation

Large vision-language models have endowed GUI agents with strong general capabilities for interface understanding and interaction. However, due to insufficient exposure to domain-specific software operation data during training, these agents exhibit significant domain bias - they lack familiarity with the specific operation workflows (planning) and UI element layouts (grounding) of particular applications, limiting their real-world task performance. In this paper, we present GUIDE (GUI Unbiasing via Instructional-Video Driven Expertise), a training-free, plug-and-play framework that resolves GUI agent domain bias by autonomously acquiring domain-specific expertise from web tutorial videos through a retrieval-augmented automated annotation pipeline. GUIDE introduces two key innovations. First, a subtitle-driven Video-RAG pipeline unlocks video semantics through subtitle analysis, performing progressive three-stage retrieval - domain classification, topic extraction, and relevance matching - to identify task-relevant tutorial videos. Second, a fully automated annotation pipeline built on an inverse dynamics paradigm feeds consecutive keyframes enhanced with UI element detection into VLMs, inferring the required planning and grounding knowledge that are injected into the agent's corresponding modules to address both manifestations of domain bias. Extensive experiments on OSWorld demonstrate GUIDE's generality as a plug-and-play component for both multi-agent systems and single-model agents. It consistently yields over 5% improvements and reduces execution steps - without modifying any model parameters or architecture - validating GUIDE as an architecture-agnostic enhancement to bridge GUI agent domain bias.

  • 6 authors
·
Jun 29

TheMCPCompany: Creating General-purpose Agents with Task-specific Tools

Since the introduction of the Model Context Protocol (MCP), the number of available tools for Large Language Models (LLMs) has increased significantly. These task-specific tool sets offer an alternative to general-purpose tools such as web browsers, while being easier to develop and maintain than GUIs. However, current general-purpose agents predominantly rely on web browsers for interacting with the environment. Here, we introduce TheMCPCompany, a benchmark for evaluating tool-calling agents on tasks that involve interacting with various real-world services. We use the REST APIs of these services to create MCP servers, which include over 18,000 tools. We also provide manually annotated ground-truth tools for each task. In our experiments, we use the ground truth tools to show the potential of tool-calling agents for both improving performance and reducing costs assuming perfect tool retrieval. Next, we explore agent performance using tool retrieval to study the real-world practicality of tool-based agents. While all models with tool retrieval perform similarly or better than browser-based agents, smaller models cannot take full advantage of the available tools through retrieval. On the other hand, GPT-5's performance with tool retrieval is very close to its performance with ground-truth tools. Overall, our work shows that the most advanced reasoning models are effective at discovering tools in simpler environments, but seriously struggle with navigating complex enterprise environments. TheMCPCompany reveals that navigating tens of thousands of tools and combining them in non-trivial ways to solve complex problems is still a challenging task for current models and requires both better reasoning and better retrieval models.

  • 5 authors
·
Oct 22, 2025 2

Tool Learning with Foundation Models

Humans possess an extraordinary ability to create and utilize tools, allowing them to overcome physical limitations and explore new frontiers. With the advent of foundation models, AI systems have the potential to be equally adept in tool use as humans. This paradigm, i.e., tool learning with foundation models, combines the strengths of specialized tools and foundation models to achieve enhanced accuracy, efficiency, and automation in problem-solving. Despite its immense potential, there is still a lack of a comprehensive understanding of key challenges, opportunities, and future endeavors in this field. To this end, we present a systematic investigation of tool learning in this paper. We first introduce the background of tool learning, including its cognitive origins, the paradigm shift of foundation models, and the complementary roles of tools and models. Then we recapitulate existing tool learning research into tool-augmented and tool-oriented learning. We formulate a general tool learning framework: starting from understanding the user instruction, models should learn to decompose a complex task into several subtasks, dynamically adjust their plan through reasoning, and effectively conquer each sub-task by selecting appropriate tools. We also discuss how to train models for improved tool-use capabilities and facilitate the generalization in tool learning. Considering the lack of a systematic tool learning evaluation in prior works, we experiment with 18 representative tools and show the potential of current foundation models in skillfully utilizing tools. Finally, we discuss several open problems that require further investigation for tool learning. In general, we hope this paper could inspire future research in integrating tools with foundation models.

  • 41 authors
·
Apr 17, 2023

FORGE:Fine-grained Multimodal Evaluation for Manufacturing Scenarios

The manufacturing sector is increasingly adopting Multimodal Large Language Models (MLLMs) to transition from simple perception to autonomous execution, yet current evaluations fail to reflect the rigorous demands of real-world manufacturing environments. Progress is hindered by data scarcity and a lack of fine-grained domain semantics in existing datasets. To bridge this gap, we introduce FORGE. Wefirst construct a high-quality multimodal dataset that combines real-world 2D images and 3D point clouds, annotated with fine-grained domain semantics (e.g., exact model numbers). We then evaluate 18 state-of-the-art MLLMs across three manufacturing tasks, namely workpiece verification, structural surface inspection, and assembly verification, revealing significant performance gaps. Counter to conventional understanding, the bottleneck analysis shows that visual grounding is not the primary limiting factor. Instead, insufficient domain-specific knowledge is the key bottleneck, setting a clear direction for future research. Beyond evaluation, we show that our structured annotations can serve as an actionable training resource: supervised fine-tuning of a compact 3B-parameter model on our data yields up to 90.8% relative improvement in accuracy on held-out manufacturing scenarios, providing preliminary evidence for a practical pathway toward domain-adapted manufacturing MLLMs. The code and datasets are available at https://ai4manufacturing.github.io/forge-web.

Tool Documentation Enables Zero-Shot Tool-Usage with Large Language Models

Today, large language models (LLMs) are taught to use new tools by providing a few demonstrations of the tool's usage. Unfortunately, demonstrations are hard to acquire, and can result in undesirable biased usage if the wrong demonstration is chosen. Even in the rare scenario that demonstrations are readily available, there is no principled selection protocol to determine how many and which ones to provide. As tasks grow more complex, the selection search grows combinatorially and invariably becomes intractable. Our work provides an alternative to demonstrations: tool documentation. We advocate the use of tool documentation, descriptions for the individual tool usage, over demonstrations. We substantiate our claim through three main empirical findings on 6 tasks across both vision and language modalities. First, on existing benchmarks, zero-shot prompts with only tool documentation are sufficient for eliciting proper tool usage, achieving performance on par with few-shot prompts. Second, on a newly collected realistic tool-use dataset with hundreds of available tool APIs, we show that tool documentation is significantly more valuable than demonstrations, with zero-shot documentation significantly outperforming few-shot without documentation. Third, we highlight the benefits of tool documentations by tackling image generation and video tracking using just-released unseen state-of-the-art models as tools. Finally, we highlight the possibility of using tool documentation to automatically enable new applications: by using nothing more than the documentation of GroundingDino, Stable Diffusion, XMem, and SAM, LLMs can re-invent the functionalities of the just-released Grounded-SAM and Track Anything models.

  • 8 authors
·
Aug 1, 2023 1

Can Tool-Integrated Reinforcement Learning Generalize Across Diverse Domains?

Recent advances in large language models (LLMs) have demonstrated remarkable capabilities in reasoning and tool utilization. However, the generalization of tool-augmented reinforcement learning (RL) across diverse domains remains underexplored. In this work, we investigate the cross-domain generalization of an LLM agent equipped with a code interpreter tool, which is exclusively trained on mathematical problem-solving tasks. Despite the restricted training domain, we evaluate the agent's performance across several distinct reasoning domains. The results reveal that RL-based tool usage learned from mathematical tasks can be effectively transferred to complex tasks in other domains, enabling great task performance and high token efficiency. To facilitate this cross-domain transfer, we propose a Tool Generalization Reinforcement Learning (TGRL) framework designed to promote domain-agnostic learning and skill migration, encompassing: (i) a standardized tool interface that abstracts domain-specific nuances through consistent formatting and explicit termination, fostering transferable invocation patterns; (ii) a dual-component reward system that decomposes rewards to incentivize generalizable behaviors like tool efficiency and reasoning abstraction, ensuring alignment and robustness across domain shifts; and (iii) an XML-based prompt template that separates thinking, tool calls, and responses to encourage modular, domain-invariant planning and coherent multi-turn interactions. Extensive experiments across diverse benchmarks validate our approach, achieving state-of-the-art performance and highlighting the cross-domain potential of Tool RL for LLM reasoning.

  • 9 authors
·
Oct 13, 2025

SILG: The Multi-environment Symbolic Interactive Language Grounding Benchmark

Existing work in language grounding typically study single environments. How do we build unified models that apply across multiple environments? We propose the multi-environment Symbolic Interactive Language Grounding benchmark (SILG), which unifies a collection of diverse grounded language learning environments under a common interface. SILG consists of grid-world environments that require generalization to new dynamics, entities, and partially observed worlds (RTFM, Messenger, NetHack), as well as symbolic counterparts of visual worlds that require interpreting rich natural language with respect to complex scenes (ALFWorld, Touchdown). Together, these environments provide diverse grounding challenges in richness of observation space, action space, language specification, and plan complexity. In addition, we propose the first shared model architecture for RL on these environments, and evaluate recent advances such as egocentric local convolution, recurrent state-tracking, entity-centric attention, and pretrained LM using SILG. Our shared architecture achieves comparable performance to environment-specific architectures. Moreover, we find that many recent modelling advances do not result in significant gains on environments other than the one they were designed for. This highlights the need for a multi-environment benchmark. Finally, the best models significantly underperform humans on SILG, which suggests ample room for future work. We hope SILG enables the community to quickly identify new methodologies for language grounding that generalize to a diverse set of environments and their associated challenges.

  • 5 authors
·
Oct 20, 2021

JTPRO: A Joint Tool-Prompt Reflective Optimization Framework for Language Agents

Large language model (LLM) agents augmented with external tools often struggle as number of tools grow large and become domain-specific. In such settings, ambiguous tool descriptions and under-specified agent instructions frequently lead to tool mis-selection and incorrect slot/value instantiation. We hypothesize that this is due to two root causes: generic, one-size-fits-all prompts that ignore tool-specific nuances, and underspecified tool schemas that lack clear guidance on when and how to use each tool and how to format its parameters. We introduce Joint Tool-Prompt Reflective Optimization (JTPRO), a framework for improving tool-calling reliability in trace-supervised settings by iteratively using rollout-driven reflection to co-optimize global instructions and per-tool schema/argument descriptions for accurate tool selection and argument instantiation in large tool inventories. JTPRO is designed to preserve only tool-local cues needed for correct disambiguation and slot filling. We evaluate JTPRO across multi-tool benchmarks, which account for different number of tools using three metrics: Tool Selection Accuracy (TSA), Slot Filling Accuracy(SFA), and Overall Success Rate(OSR) (correct tool + correct slots + correct values). JTPRO consistently outperforms strong baselines, including CoT-style agents, and reflective prompt optimizers such as GEPA by 5%-20% (relative) on OSR. Ablations show that joint optimization of instructions and tool schemas is more effective and robust than optimizing either component in isolation.

  • 12 authors
·
Apr 19

Efficient Tool Use with Chain-of-Abstraction Reasoning

To achieve faithful reasoning that aligns with human expectations, large language models (LLMs) need to ground their reasoning to real-world knowledge (e.g., web facts, math and physical rules). Tools help LLMs access this external knowledge, but there remains challenges for fine-tuning LLM agents (e.g., Toolformer) to invoke tools in multi-step reasoning problems, where inter-connected tool calls require holistic and efficient tool usage planning. In this work, we propose a new method for LLMs to better leverage tools in multi-step reasoning. Our method, Chain-of-Abstraction (CoA), trains LLMs to first decode reasoning chains with abstract placeholders, and then call domain tools to reify each reasoning chain by filling in specific knowledge. This planning with abstract chains enables LLMs to learn more general reasoning strategies, which are robust to shifts of domain knowledge (e.g., math results) relevant to different reasoning questions. It also allows LLMs to perform decoding and calling of external tools in parallel, which avoids the inference delay caused by waiting for tool responses. In mathematical reasoning and Wiki QA domains, we show that our method consistently outperforms previous chain-of-thought and tool-augmented baselines on both in-distribution and out-of-distribution test sets, with an average ~6% absolute QA accuracy improvement. LLM agents trained with our method also show more efficient tool use, with inference speed being on average ~1.4x faster than baseline tool-augmented LLMs.

  • 10 authors
·
Jan 30, 2024 1

Crafting Distribution Shifts for Validation and Training in Single Source Domain Generalization

Single-source domain generalization attempts to learn a model on a source domain and deploy it to unseen target domains. Limiting access only to source domain data imposes two key challenges - how to train a model that can generalize and how to verify that it does. The standard practice of validation on the training distribution does not accurately reflect the model's generalization ability, while validation on the test distribution is a malpractice to avoid. In this work, we construct an independent validation set by transforming source domain images with a comprehensive list of augmentations, covering a broad spectrum of potential distribution shifts in target domains. We demonstrate a high correlation between validation and test performance for multiple methods and across various datasets. The proposed validation achieves a relative accuracy improvement over the standard validation equal to 15.4% or 1.6% when used for method selection or learning rate tuning, respectively. Furthermore, we introduce a novel family of methods that increase the shape bias through enhanced edge maps. To benefit from the augmentations during training and preserve the independence of the validation set, a k-fold validation process is designed to separate the augmentation types used in training and validation. The method that achieves the best performance on the augmented validation is selected from the proposed family. It achieves state-of-the-art performance on various standard benchmarks. Code at: https://github.com/NikosEfth/crafting-shifts

  • 3 authors
·
Sep 29, 2024

ToolGen: Unified Tool Retrieval and Calling via Generation

As large language models (LLMs) advance, their inability to autonomously execute tasks by directly interacting with external tools remains a critical limitation. Traditional methods rely on inputting tool descriptions as context, which is constrained by context length and requires separate, often inefficient, retrieval mechanisms. We introduce ToolGen, a paradigm shift that integrates tool knowledge directly into the LLM's parameters by representing each tool as a unique token. This enables the LLM to generate tool calls and arguments as part of its next token prediction capabilities, seamlessly blending tool invocation with language generation. Our framework allows the LLM to access and utilize a vast amount of tools with no additional retrieval step, significantly enhancing both performance and scalability. Experimental results with over 47,000 tools show that ToolGen not only achieves superior results in both tool retrieval and autonomous task completion but also sets the stage for a new era of AI agents that can adapt to tools across diverse domains. By fundamentally transforming tool retrieval into a generative process, ToolGen paves the way for more versatile, efficient, and autonomous AI systems. ToolGen enables end-to-end tool learning and opens opportunities for integration with other advanced techniques such as chain-of-thought and reinforcement learning, thereby expanding the practical capabilities of LLMs.

  • 6 authors
·
Oct 4, 2024

Reinforced UI Instruction Grounding: Towards a Generic UI Task Automation API

Recent popularity of Large Language Models (LLMs) has opened countless possibilities in automating numerous AI tasks by connecting LLMs to various domain-specific models or APIs, where LLMs serve as dispatchers while domain-specific models or APIs are action executors. Despite the vast numbers of domain-specific models/APIs, they still struggle to comprehensively cover super diverse automation demands in the interaction between human and User Interfaces (UIs). In this work, we build a multimodal model to ground natural language instructions in given UI screenshots as a generic UI task automation executor. This metadata-free grounding model, consisting of a visual encoder and a language decoder, is first pretrained on well studied document understanding tasks and then learns to decode spatial information from UI screenshots in a promptable way. To facilitate the exploitation of image-to-text pretrained knowledge, we follow the pixel-to-sequence paradigm to predict geometric coordinates in a sequence of tokens using a language decoder. We further propose an innovative Reinforcement Learning (RL) based algorithm to supervise the tokens in such sequence jointly with visually semantic metrics, which effectively strengthens the spatial decoding capability of the pixel-to-sequence paradigm. Extensive experiments demonstrate our proposed reinforced UI instruction grounding model outperforms the state-of-the-art methods by a clear margin and shows the potential as a generic UI task automation API.

  • 4 authors
·
Oct 7, 2023

Learning to Place Objects with Programs and Iterative Self Training

In this work we study indoor scene object placement. Given a 3D indoor scene and an object, the task is to predict placement locations within the scene. Empirical observations of data-driven approaches to the problem show their tendency to miss placement modes. We introduce a system which helps to address this flaw. We design a Domain Specific Language (DSL) that specifies object relational constraints. Upon execution, programs from our language predict possible placements from a partial scene and object. We design a generative model which writes these programs automatically. Available 3D scene datasets do not contain programs to train on, and naively extracted programs only predict the original placement location of scene objects. Training on these programs results in subpar performance so we introduce a new program bootstrapping algorithm that improves our system's performance compared to the naive approach. To quantify our qualitative observations, we introduce a new evaluation procedure which captures how well a system models per-object location distributions. We ask human annotators to label all the possible places an object can go in a scene and compare this set against locations produced by the system in question. Our system produces per-object location distributions more consistent with human annotators than those produced by existing data-driven approaches and a zero-shot approach using an LLM. While other systems degrade in performance when training data is sparse, our system does not degrade to the same degree.

  • 6 authors
·
May 3

ToolTok: Tool Tokenization for Efficient and Generalizable GUI Agents

Existing GUI agent models relying on coordinate-based one-step visual grounding struggle with generalizing to varying input resolutions and aspect ratios. Alternatives introduce coordinate-free strategies yet suffer from learning under severe data scarcity. To address the limitations, we propose ToolTok, a novel paradigm of multi-step pathfinding for GUI agents, where operations are modeled as a sequence of progressive tool usage. Specifically, we devise tools aligned with human interaction habits and represent each tool using learnable token embeddings. To enable efficient embedding learning under limited supervision, ToolTok introduces a semantic anchoring mechanism that grounds each tool with semantically related concepts as natural inductive bias. To further enable a pre-trained large language model to progressively acquire tool semantics, we construct an easy-to-hard curriculum consisting of three tasks: token definition question-answering, pure text-guided tool selection, and simplified visual pathfinding. Extensive experiments on multiple benchmarks show that ToolTok achieves superior performance among models of comparable scale (4B) and remains competitive with a substantially larger model (235B). Notably, these results are obtained using less than 1% of the training data required by other post-training approaches. In addition, ToolTok demonstrates strong generalization across unseen scenarios. Our training & inference code is open-source at https://github.com/ZephinueCode/ToolTok.

  • 6 authors
·
Jan 29

InfoMosaic-Bench: Evaluating Multi-Source Information Seeking in Tool-Augmented Agents

Information seeking is a fundamental requirement for humans. However, existing LLM agents rely heavily on open-web search, which exposes two fundamental weaknesses: online content is noisy and unreliable, and many real-world tasks require precise, domain-specific knowledge unavailable from the web. The emergence of the Model Context Protocol (MCP) now allows agents to interface with thousands of specialized tools, seemingly resolving this limitation. Yet it remains unclear whether agents can effectively leverage such tools -- and more importantly, whether they can integrate them with general-purpose search to solve complex tasks. Therefore, we introduce InfoMosaic-Bench, the first benchmark dedicated to multi-source information seeking in tool-augmented agents. Covering six representative domains (medicine, finance, maps, video, web, and multi-domain integration), InfoMosaic-Bench requires agents to combine general-purpose search with domain-specific tools. Tasks are synthesized with InfoMosaic-Flow, a scalable pipeline that grounds task conditions in verified tool outputs, enforces cross-source dependencies, and filters out shortcut cases solvable by trivial lookup. This design guarantees both reliability and non-triviality. Experiments with 14 state-of-the-art LLM agents reveal three findings: (i) web information alone is insufficient, with GPT-5 achieving only 38.2% accuracy and 67.5% pass rate; (ii) domain tools provide selective but inconsistent benefits, improving some domains while degrading others; and (iii) 22.4% of failures arise from incorrect tool usage or selection, highlighting that current LLMs still struggle with even basic tool handling.

  • 13 authors
·
Oct 2, 2025

AdaZoom-GUI: Adaptive Zoom-based GUI Grounding with Instruction Refinement

GUI grounding is a critical capability for vision-language models (VLMs) that enables automated interaction with graphical user interfaces by locating target elements from natural language instructions. However, grounding on GUI screenshots remains challenging due to high-resolution images, small UI elements, and ambiguous user instructions. In this work, we propose AdaZoom-GUI, an adaptive zoom-based GUI grounding framework that improves both localization accuracy and instruction understanding. Our approach introduces an instruction refinement module that rewrites natural language commands into explicit and detailed descriptions, allowing the grounding model to focus on precise element localization. In addition, we design a conditional zoom-in strategy that selectively performs a second-stage inference on predicted small elements, improving localization accuracy while avoiding unnecessary computation and context loss on simpler cases. To support this framework, we construct a high-quality GUI grounding dataset and train the grounding model using Group Relative Policy Optimization (GRPO), enabling the model to predict both click coordinates and element bounding boxes. Experiments on public benchmarks demonstrate that our method achieves state-of-the-art performance among models with comparable or even larger parameter sizes, highlighting its effectiveness for high-resolution GUI understanding and practical GUI agent deployment.

  • 12 authors
·
Mar 17

TaskMatrix.AI: Completing Tasks by Connecting Foundation Models with Millions of APIs

Artificial Intelligence (AI) has made incredible progress recently. On the one hand, advanced foundation models like ChatGPT can offer powerful conversation, in-context learning and code generation abilities on a broad range of open-domain tasks. They can also generate high-level solution outlines for domain-specific tasks based on the common sense knowledge they have acquired. However, they still face difficulties with some specialized tasks because they lack enough domain-specific data during pre-training or they often have errors in their neural network computations on those tasks that need accurate executions. On the other hand, there are also many existing models and systems (symbolic-based or neural-based) that can do some domain-specific tasks very well. However, due to the different implementation or working mechanisms, they are not easily accessible or compatible with foundation models. Therefore, there is a clear and pressing need for a mechanism that can leverage foundation models to propose task solution outlines and then automatically match some of the sub-tasks in the outlines to the off-the-shelf models and systems with special functionalities to complete them. Inspired by this, we introduce TaskMatrix.AI as a new AI ecosystem that connects foundation models with millions of APIs for task completion. Unlike most previous work that aimed to improve a single AI model, TaskMatrix.AI focuses more on using existing foundation models (as a brain-like central system) and APIs of other AI models and systems (as sub-task solvers) to achieve diversified tasks in both digital and physical domains. As a position paper, we will present our vision of how to build such an ecosystem, explain each key component, and use study cases to illustrate both the feasibility of this vision and the main challenges we need to address next.

  • 14 authors
·
Mar 28, 2023

Evolving Medical Imaging Agents via Experience-driven Self-skill Discovery

Clinical image interpretation is inherently multi-step and tool-centric: clinicians iteratively combine visual evidence with patient context, quantify findings, and refine their decisions through a sequence of specialized procedures. While LLM-based agents promise to orchestrate such heterogeneous medical tools, existing systems treat tool sets and invocation strategies as static after deployment. This design is brittle under real-world domain shifts, across tasks, and evolving diagnostic requirements, where predefined tool chains frequently degrade and demand costly manual re-design. We propose MACRO, a self-evolving, experience-augmented medical agent that shifts from static tool composition to experience-driven tool discovery. From verified execution trajectories, the agent autonomously identifies recurring effective multi-step tool sequences, synthesizes them into reusable composite tools, and registers these as new high-level primitives that continuously expand its behavioral repertoire. A lightweight image-feature memory grounds tool selection in a visual-clinical context, while a GRPO-like training loop reinforces reliable invocation of discovered composites, enabling closed-loop self-improvement with minimal supervision. Extensive experiments across diverse medical imaging datasets and tasks demonstrate that autonomous composite tool discovery consistently improves multi-step orchestration accuracy and cross-domain generalization over strong baselines and recent state-of-the-art agentic methods, bridging the gap between brittle static tool use and adaptive, context-aware clinical AI assistance. Code will be available upon acceptance.

  • 7 authors
·
Mar 5

Self-driven Grounding: Large Language Model Agents with Automatical Language-aligned Skill Learning

Large language models (LLMs) show their powerful automatic reasoning and planning capability with a wealth of semantic knowledge about the human world. However, the grounding problem still hinders the applications of LLMs in the real-world environment. Existing studies try to fine-tune the LLM or utilize pre-defined behavior APIs to bridge the LLMs and the environment, which not only costs huge human efforts to customize for every single task but also weakens the generality strengths of LLMs. To autonomously ground the LLM onto the environment, we proposed the Self-Driven Grounding (SDG) framework to automatically and progressively ground the LLM with self-driven skill learning. SDG first employs the LLM to propose the hypothesis of sub-goals to achieve tasks and then verify the feasibility of the hypothesis via interacting with the underlying environment. Once verified, SDG can then learn generalized skills with the guidance of these successfully grounded subgoals. These skills can be further utilized to accomplish more complex tasks which fail to pass the verification phase. Verified in the famous instruction following task set-BabyAI, SDG achieves comparable performance in the most challenging tasks compared with imitation learning methods that cost millions of demonstrations, proving the effectiveness of learned skills and showing the feasibility and efficiency of our framework.

  • 12 authors
·
Sep 4, 2023

SynthTools: A Framework for Scaling Synthetic Tools for Agent Development

AI agents increasingly rely on external tools to solve complex, long-horizon tasks. Advancing such agents requires reproducible evaluation and large-scale training in controllable, diverse, and realistic tool-use environments. However, real-world APIs are limited in availability, domain coverage, and stability, often requiring access keys and imposing rate limits, which render them impractical for stable evaluation or scalable training. To address these challenges, we introduce SynthTools, a flexible and scalable framework for generating synthetic tool ecosystems. Our framework consists of three core components: Tool Generation for automatic and scalable creation of diverse tools, Tool Simulation to emulate realistic tool behaviors, and Tool Audit to ensure correctness and consistency of tool simulation. To illustrate its scalability, we show that SynthTools can readily produce toolsets that span twice as many domains and twice as many tools per domain as prior work. Furthermore, the tool simulation and tool audit components demonstrate strong reliability, achieving 94% and 99% accuracy respectively. Finally, we construct downstream tasks from the generated tools that even state-of-the-art models struggle to complete. By enabling scalable, diverse, and reliable tool ecosystems, SynthTools provides a practical path toward large-scale training and stable evaluation of tool-use agents. Our code is available at https://github.com/namkoong-lab/SynthTools.

  • 5 authors
·
Nov 10, 2025

SkillForge: Forging Domain-Specific, Self-Evolving Agent Skills in Cloud Technical Support

Deploying LLM-powered agents in enterprise scenarios such as cloud technical support demands high-quality, domain-specific skills. However, existing skill creators lack domain grounding, producing skills poorly aligned with real-world task requirements. Moreover, once deployed, there is no systematic mechanism to trace execution failures back to skill deficiencies and drive targeted refinements, leaving skill quality stagnant despite accumulating operational evidence. We introduce SkillForge, a self-evolving framework that closes an end-to-end creation-evaluation-refinement loop. To produce well-aligned initial skills, a Domain-Contextualized Skill Creator grounds skill synthesis in knowledge bases and historical support tickets. To enable continuous self-optimization, a three-stage pipeline -- Failure Analyzer, Skill Diagnostician, and Skill Optimizer -- automatically diagnoses execution failures in batch, pinpoints the underlying skill deficiencies, and rewrites the skill to eliminate them. This cycle runs iteratively, allowing skills to self-improve with every round of deployment feedback. Evaluated on five real-world cloud support scenarios spanning 1,883 tickets and 3,737 tasks, experiments show that: (1) the Domain-Contextualized Skill Creator produces substantially better initial skills than the generic skill creator, as measured by consistency with expert-authored reference responses from historical tickets; and (2) the self-evolution loop progressively improves skill quality from diverse starting points (including expert-authored, domain-created, and generic skills) across successive rounds, demonstrating that automated evolution can surpass manually curated expert knowledge.

  • 6 authors
·
Apr 8

Model Context Protocol (MCP) Tool Descriptions Are Smelly! Towards Improving AI Agent Efficiency with Augmented MCP Tool Descriptions

The Model Context Protocol (MCP) introduces a standard specification that defines how Foundation Model (FM)-based agents should interact with external systems by invoking tools. However, to understand a tool's purpose and features, FMs rely on natural-language tool descriptions, making these descriptions a critical component in guiding FMs to select the optimal tool for a given (sub)task and to pass the right arguments to the tool. While defects or smells in these descriptions can misguide FM-based agents, their prevalence and consequences in the MCP ecosystem remain unclear. Hence, we examine 856 tools spread across 103 MCP servers empirically, assess their description quality, and their impact on agent performance. We identify six components of tool descriptions from the literature, develop a scoring rubric utilizing these components, and then formalize tool description smells based on this rubric. By operationalizing this rubric through an FM-based scanner, we find that 97.1% of the analyzed tool descriptions contain at least one smell, with 56% failing to state their purpose clearly. While augmenting these descriptions for all components improves task success rates by a median of 5.85 percentage points and improves partial goal completion by 15.12%, it also increases the number of execution steps by 67.46% and regresses performance in 16.67% of cases. These results indicate that achieving performance gains is not straightforward; while execution cost can act as a trade-off, execution context can also impact. Furthermore, component ablations show that compact variants of different component combinations often preserve behavioral reliability while reducing unnecessary token overhead, enabling more efficient use of the FM context window and lower execution costs.

  • 5 authors
·
Feb 16 2

SemiKong: Curating, Training, and Evaluating A Semiconductor Industry-Specific Large Language Model

Large Language Models (LLMs) have demonstrated the potential to address some issues within the semiconductor industry. However, they are often general-purpose models that lack the specialized knowledge needed to tackle the unique challenges of this sector, such as the intricate physics and chemistry of semiconductor devices and processes. SemiKong, the first industry-specific LLM for the semiconductor domain, provides a foundation that can be used to develop tailored proprietary models. With SemiKong 1.0, we aim to develop a foundational model capable of understanding etching problems at an expert level. Our key contributions include (a) curating a comprehensive corpus of semiconductor-related texts, (b) creating a foundational model with in-depth semiconductor knowledge, and (c) introducing a framework for integrating expert knowledge, thereby advancing the evaluation process of domain-specific AI models. Through fine-tuning a pre-trained LLM using our curated dataset, we have shown that SemiKong outperforms larger, general-purpose LLMs in various semiconductor manufacturing and design tasks. Our extensive experiments underscore the importance of developing domain-specific LLMs as a foundation for company- or tool-specific proprietary models, paving the way for further research and applications in the semiconductor domain. Code and dataset will be available at https://github.com/aitomatic/semikong

  • 13 authors
·
Nov 20, 2024

Reasoning in Space via Grounding in the World

In this paper, we claim that 3D visual grounding is the cornerstone of spatial reasoning and introduce the Grounded-Spatial Reasoner (GS-Reasoner) to explore the effective spatial representations that bridge the gap between them. Existing 3D LLMs suffer from the absence of a unified 3D representation capable of jointly capturing semantic and geometric information. This deficiency is manifested either in poor performance on grounding or in an excessive reliance on external modules, ultimately hindering the seamless integration of grounding and spatial reasoning. To address this, we propose a simple yet effective dual-path pooling mechanism that tightly aligns geometric features with both semantic and positional cues, constructing a unified image patch-based 3D representation that encapsulates all essential information without increasing the number of input tokens. Leveraging this holistic representation, GS-Reasoner is the first 3D LLM that achieves autoregressive grounding entirely without external modules while delivering performance comparable to state-of-the-art models, establishing a unified and self-contained framework for 3D spatial reasoning. To further bridge grounding and spatial reasoning, we introduce the Grounded Chain-of-Thought (GCoT) dataset. This dataset is meticulously curated to include both 3D bounding box annotations for objects referenced in reasoning questions and step-by-step reasoning paths that integrate grounding as a core component of the problem-solving process. Extensive experiments demonstrate that GS-Reasoner achieves impressive results on 3D visual grounding, which in turn significantly enhances its spatial reasoning capabilities, leading to state-of-the-art performance.

  • 6 authors
·
Oct 15, 2025 2

MedSPOT: A Workflow-Aware Sequential Grounding Benchmark for Clinical GUI

Despite the rapid progress of Multimodal Large Language Models (MLLMs), their ability to perform reliable visual grounding in high-stakes clinical software environments remains underexplored. Existing GUI benchmarks largely focus on isolated, single-step grounding queries, overlooking the sequential, workflow-driven reasoning required in real-world medical interfaces, where tasks evolve across independent steps and dynamic interface states. We introduce MedSPOT, a workflow-aware sequential grounding benchmark for clinical GUI environments. Unlike prior benchmarks that treat grounding as a standalone prediction task, MedSPOT models procedural interaction as a sequence of structured spatial decisions. The benchmark comprises 216 task-driven videos with 597 annotated keyframes, in which each task consists of 2 to 3 interdependent grounding steps within realistic medical workflows. This design captures interface hierarchies, contextual dependencies, and fine-grained spatial precision under evolving conditions. To evaluate procedural robustness, we propose a strict sequential evaluation protocol that terminates task assessment upon the first incorrect grounding prediction, explicitly measuring error propagation in multi-step workflows. We further introduce a comprehensive failure taxonomy, including edge bias, small-target errors, no prediction, near miss, far miss, and toolbar confusion, to enable systematic diagnosis of model behavior in clinical GUI settings. By shifting evaluation from isolated grounding to workflow-aware sequential reasoning, MedSPOT establishes a realistic and safety-critical benchmark for assessing multimodal models in medical software environments. Code and data are available at: https://github.com/Tajamul21/MedSPOT.

  • 5 authors
·
Mar 20

UI-E2I-Synth: Advancing GUI Grounding with Large-Scale Instruction Synthesis

Recent advancements in Large Vision-Language Models are accelerating the development of Graphical User Interface (GUI) agents that utilize human-like vision perception capabilities to enhance productivity on digital devices. Compared to approaches predicated on GUI metadata, which are platform-dependent and vulnerable to implementation variations, vision-based approaches offer broader applicability. In this vision-based paradigm, the GUI instruction grounding, which maps user instruction to the location of corresponding element on the given screenshot, remains a critical challenge, particularly due to limited public training dataset and resource-intensive manual instruction data annotation. In this paper, we delve into unexplored challenges in this task including element-to-screen ratio, unbalanced element type, and implicit instruction. To address these challenges, we introduce a large-scale data synthesis pipeline UI-E2I-Synth for generating varying complex instruction datasets using GPT-4o instead of human annotators. Furthermore, we propose a new GUI instruction grounding benchmark UI-I2E-Bench, which is designed to address the limitations of existing benchmarks by incorporating diverse annotation aspects. Our model, trained on the synthesized data, achieves superior performance in GUI instruction grounding, demonstrating the advancements of proposed data synthesis pipeline. The proposed benchmark, accompanied by extensive analyses, provides practical insights for future research in GUI grounding. We will release corresponding artifacts at https://colmon46.github.io/i2e-bench-leaderboard/ .

  • 4 authors
·
Apr 15, 2025

On the Tool Manipulation Capability of Open-source Large Language Models

Recent studies on software tool manipulation with large language models (LLMs) mostly rely on closed model APIs. The industrial adoption of these models is substantially constrained due to the security and robustness risks in exposing information to closed LLM API services. In this paper, we ask can we enhance open-source LLMs to be competitive to leading closed LLM APIs in tool manipulation, with practical amount of human supervision. By analyzing common tool manipulation failures, we first demonstrate that open-source LLMs may require training with usage examples, in-context demonstration and generation style regulation to resolve failures. These insights motivate us to revisit classical methods in LLM literature, and demonstrate that we can adapt them as model alignment with programmatic data generation, system prompts and in-context demonstration retrievers to enhance open-source LLMs for tool manipulation. To evaluate these techniques, we create the ToolBench, a tool manipulation benchmark consisting of diverse software tools for real-world tasks. We demonstrate that our techniques can boost leading open-source LLMs by up to 90% success rate, showing capabilities competitive to OpenAI GPT-4 in 4 out of 8 ToolBench tasks. We show that such enhancement typically requires about one developer day to curate data for each tool, rendering a recipe with practical amount of human supervision.

sambanovasystems SambaNova
·
May 25, 2023

The Confidence Dichotomy: Analyzing and Mitigating Miscalibration in Tool-Use Agents

Autonomous agents based on large language models (LLMs) are rapidly evolving to handle multi-turn tasks, but ensuring their trustworthiness remains a critical challenge. A fundamental pillar of this trustworthiness is calibration, which refers to an agent's ability to express confidence that reliably reflects its actual performance. While calibration is well-established for static models, its dynamics in tool-integrated agentic workflows remain underexplored. In this work, we systematically investigate verbalized calibration in tool-use agents, revealing a fundamental confidence dichotomy driven by tool type. Specifically, our pilot study identifies that evidence tools (e.g., web search) systematically induce severe overconfidence due to inherent noise in retrieved information, while verification tools (e.g., code interpreters) can ground reasoning through deterministic feedback and mitigate miscalibration. To robustly improve calibration across tool types, we propose a reinforcement learning (RL) fine-tuning framework that jointly optimizes task accuracy and calibration, supported by a holistic benchmark of reward designs. We demonstrate that our trained agents not only achieve superior calibration but also exhibit robust generalization from local training environments to noisy web settings and to distinct domains such as mathematical reasoning. Our results highlight the necessity of domain-specific calibration strategies for tool-use agents. More broadly, this work establishes a foundation for building self-aware agents that can reliably communicate uncertainty in high-stakes, real-world deployments.

  • 6 authors
·
Jan 12 2

Grounding Language Plans in Demonstrations Through Counterfactual Perturbations

Grounding the common-sense reasoning of Large Language Models in physical domains remains a pivotal yet unsolved problem for embodied AI. Whereas prior works have focused on leveraging LLMs directly for planning in symbolic spaces, this work uses LLMs to guide the search of task structures and constraints implicit in multi-step demonstrations. Specifically, we borrow from manipulation planning literature the concept of mode families, which group robot configurations by specific motion constraints, to serve as an abstraction layer between the high-level language representations of an LLM and the low-level physical trajectories of a robot. By replaying a few human demonstrations with synthetic perturbations, we generate coverage over the demonstrations' state space with additional successful executions as well as counterfactuals that fail the task. Our explanation-based learning framework trains an end-to-end differentiable neural network to predict successful trajectories from failures and as a by-product learns classifiers that ground low-level states and images in mode families without dense labeling. The learned grounding classifiers can further be used to translate language plans into reactive policies in the physical domain in an interpretable manner. We show our approach improves the interpretability and reactivity of imitation learning through 2D navigation and simulated and real robot manipulation tasks. Website: https://sites.google.com/view/grounding-plans

  • 5 authors
·
Mar 25, 2024

LLM-Optic: Unveiling the Capabilities of Large Language Models for Universal Visual Grounding

Visual grounding is an essential tool that links user-provided text queries with query-specific regions within an image. Despite advancements in visual grounding models, their ability to comprehend complex queries remains limited. To overcome this limitation, we introduce LLM-Optic, an innovative method that utilizes Large Language Models (LLMs) as an optical lens to enhance existing visual grounding models in comprehending complex text queries involving intricate text structures, multiple objects, or object spatial relationships, situations that current models struggle with. LLM-Optic first employs an LLM as a Text Grounder to interpret complex text queries and accurately identify objects the user intends to locate. Then a pre-trained visual grounding model is used to generate candidate bounding boxes given the refined query by the Text Grounder. After that, LLM-Optic annotates the candidate bounding boxes with numerical marks to establish a connection between text and specific image regions, thereby linking two distinct modalities. Finally, it employs a Large Multimodal Model (LMM) as a Visual Grounder to select the marked candidate objects that best correspond to the original text query. Through LLM-Optic, we have achieved universal visual grounding, which allows for the detection of arbitrary objects specified by arbitrary human language input. Importantly, our method achieves this enhancement without requiring additional training or fine-tuning. Extensive experiments across various challenging benchmarks demonstrate that LLM-Optic achieves state-of-the-art zero-shot visual grounding capabilities. Project Page: https://haoyu-zhao.github.io/LLM-Optic.github.io/.

  • 3 authors
·
May 27, 2024

AdaReasoner: Dynamic Tool Orchestration for Iterative Visual Reasoning

When humans face problems beyond their immediate capabilities, they rely on tools, providing a promising paradigm for improving visual reasoning in multimodal large language models (MLLMs). Effective reasoning, therefore, hinges on knowing which tools to use, when to invoke them, and how to compose them over multiple steps, even when faced with new tools or new tasks. We introduce AdaReasoner, a family of multimodal models that learn tool use as a general reasoning skill rather than as tool-specific or explicitly supervised behavior. AdaReasoner is enabled by (i) a scalable data curation pipeline exposing models to long-horizon, multi-step tool interactions; (ii) Tool-GRPO, a reinforcement learning algorithm that optimizes tool selection and sequencing based on end-task success; and (iii) an adaptive learning mechanism that dynamically regulates tool usage. Together, these components allow models to infer tool utility from task context and intermediate outcomes, enabling coordination of multiple tools and generalization to unseen tools. Empirically, AdaReasoner exhibits strong tool-adaptive and generalization behaviors: it autonomously adopts beneficial tools, suppresses irrelevant ones, and adjusts tool usage frequency based on task demands, despite never being explicitly trained to do so. These capabilities translate into state-of-the-art performance across challenging benchmarks, improving the 7B base model by +24.9\% on average and surpassing strong proprietary systems such as GPT-5 on multiple tasks, including VSP and Jigsaw.

CLBench-V: Evaluating Multimodal Context Learning from Grounding to Knowledge Acquisition

Real-world tasks often require models to learn from task-specific context rather than relying only on pre-trained knowledge. While recent work has highlighted this capability as context learning, existing evaluations mainly focus on textual contexts. In many practical settings, however, the context to be learned from is multimodal: scientific findings are conveyed through figures and tables, financial indicators are scattered across converted reports, and spatial decisions depend on maps, scenes, or web pages. We introduce CLBench-V, a benchmark for multimodal context learning that addresses the difficulty of localizing where context use breaks down by organizing tasks around three dimensions: context grounding, new information application, and new knowledge learning. CLBench-V combines converted public benchmarks with newly constructed datasets spanning domains such as science, finance, long-document understanding, spatial reasoning, and web-based visual question answering. To reduce the cost of constructing domain-specific context-learning tasks, we further use automated construction and filtering procedures for our newly built datasets. Across 3,443 instances and six recent multimodal models, the best overall score is only 0.2847, indicating that multimodal context learning remains far from saturated. Moreover, InternVL3.5-30B-A3B performs best on context grounding and new knowledge learning, while Qwen3.5-Plus performs best on new information application. We further analyze judge reliability, context length, image count, and representative failure cases. Code is available at https://github.com/IamLihua/CLBench-V.

  • 6 authors
·
Jul 27 2

Pruning as a Domain-specific LLM Extractor

Large Language Models (LLMs) have exhibited remarkable proficiency across a wide array of NLP tasks. However, the escalation in model size also engenders substantial deployment costs. While few efforts have explored model pruning techniques to reduce the size of LLMs, they mainly center on general or task-specific weights. This leads to suboptimal performance due to lacking specificity on the target domain or generality on different tasks when applied to domain-specific challenges. This work introduces an innovative unstructured dual-pruning methodology, D-Pruner, for domain-specific compression on LLM. It extracts a compressed, domain-specific, and task-agnostic LLM by identifying LLM weights that are pivotal for general capabilities, like linguistic capability and multi-task solving, and domain-specific knowledge. More specifically, we first assess general weight importance by quantifying the error incurred upon their removal with the help of an open-domain calibration dataset. Then, we utilize this general weight importance to refine the training loss, so that it preserves generality when fitting into a specific domain. Moreover, by efficiently approximating weight importance with the refined training loss on a domain-specific calibration dataset, we obtain a pruned model emphasizing generality and specificity. Our comprehensive experiments across various tasks in healthcare and legal domains show the effectiveness of D-Pruner in domain-specific compression. Our code is available at https://github.com/psunlpgroup/D-Pruner.

  • 8 authors
·
May 10, 2024

BioTool: A Comprehensive Tool-Calling Dataset for Enhancing Biomedical Capabilities of Large Language Models

Despite the success of large language models (LLMs) on general-purpose tasks, their performance in highly specialized domains such as biomedicine remains unsatisfactory. A key limitation is the inability of LLMs to effectively leverage biomedical tools, which clinical experts and biomedical researchers rely on extensively in daily workflows. While recent general-domain tool-calling datasets have substantially improved the capabilities of LLM agents, existing efforts in the biomedical domain largely rely on in-context learning and restrict models to a small set of tools. To address this gap, we introduce BioTool, a comprehensive biomedical tool-calling dataset designed for fine-tuning LLMs. BioTool comprises 34 frequently used tools collected from the NCBI, Ensembl, and UniProt databases, along with 7,040 high-quality, human-verified query-API call pairs spanning variation, genomics, proteomics, evolution, and general biology. Fine-tuning a 4-billion-parameter LLM on BioTool yields substantial improvements in biomedical tool-calling performance, outperforming cutting-edge commercial LLMs such as GPT-5.1. Furthermore, human expert evaluations demonstrate that integrating a BioTool-fine-tuned tool caller significantly improves downstream answer quality compared to the same LLM without tool usage, highlighting the effectiveness of BioTool in enhancing the biomedical capabilities of LLMs. The full dataset and evaluation code are available at https://github.com/gxx27/BioTool

LLM Agents Already Know When to Call Tools -- Even Without Reasoning

Tool-augmented LLM agents tend to call tools indiscriminately, even when the model can answer directly. Each unnecessary call wastes API fees and latency, yet no existing benchmark systematically studies when a tool call is actually needed. We propose When2Tool, a benchmark of 18 environments (15 single-hop, 3 multi-hop) spanning three categories of tool necessity -- computational scale, knowledge boundaries, and execution reliability -- each with controlled difficulty levels that create a clear decision boundary between tool-necessary and tool-unnecessary tasks. We evaluate two families of training-free baselines: Prompt-only (varying the prompt to discourage unnecessary calls) and Reason-then-Act (requiring the model to reason about tool necessity before acting). Both provide limited control: Prompt-only suppresses necessary calls alongside unnecessary ones, and Reason-then-Act still incurs a disproportionate accuracy cost on hard tasks. To understand why these baselines fail, we probe the models' hidden states and find that tool necessity is linearly decodable from the pre-generation representation with AUROC 0.89--0.96 across six models, substantially exceeding the model's own verbalized reasoning. This reveals that models already know when tools are needed, but fail to act on this knowledge during generation. Building on this finding, we propose Probe&Prefill, which uses a lightweight linear probe to read the hidden-state signal and prefills the model's response with a steering sentence. Across all models tested, Probe&Prefill reduces tool calls by 48% with only 1.7% accuracy loss, while the best baseline at comparable accuracy only reduces 6% of tool calls, or achieves a similar tool call reduction but incurs a 5times higher accuracy loss. Our code is available at https://github.com/Trustworthy-ML-Lab/when2tool

  • 5 authors
·
May 9 1

Towards High-Fidelity CAD Generation via LLM-Driven Program Generation and Text-Based B-Rep Primitive Grounding

The field of Computer-Aided Design (CAD) generation has made significant progress in recent years. Existing methods typically fall into two separate categories: parametric CAD modeling and direct boundary representation (B-Rep) synthesis. In modern feature-based CAD systems, parametric modeling and B-Rep are inherently intertwined, as advanced parametric operations (e.g., fillet and chamfer) require explicit selection of B-Rep geometric primitives, and the B-Rep itself is derived from parametric operations. Consequently, this paradigm gap remains a critical factor limiting AI-driven CAD modeling for complex industrial product design. This paper presents FutureCAD, a novel text-to-CAD framework that leverages large language models (LLMs) and a B-Rep grounding transformer (BRepGround) for high-fidelity CAD generation. Our method generates executable CadQuery scripts, and introduces a text-based query mechanism that enables the LLM to specify geometric selections via natural language, which BRepGround then grounds to the target primitives. To train our framework, we construct a new dataset comprising real-world CAD models. For the LLM, we apply supervised fine-tuning (SFT) to establish fundamental CAD generation capabilities, followed by reinforcement learning (RL) to improve generalization. Experiments show that FutureCAD achieves state-of-the-art CAD generation performance. Code and dataset are available at: https://github.com/JohanStackk/FutureCAD

  • 6 authors
·
Apr 25

Tool Learning with Large Language Models: A Survey

Recently, tool learning with large language models (LLMs) has emerged as a promising paradigm for augmenting the capabilities of LLMs to tackle highly complex problems. Despite growing attention and rapid advancements in this field, the existing literature remains fragmented and lacks systematic organization, posing barriers to entry for newcomers. This gap motivates us to conduct a comprehensive survey of existing works on tool learning with LLMs. In this survey, we focus on reviewing existing literature from the two primary aspects (1) why tool learning is beneficial and (2) how tool learning is implemented, enabling a comprehensive understanding of tool learning with LLMs. We first explore the "why" by reviewing both the benefits of tool integration and the inherent benefits of the tool learning paradigm from six specific aspects. In terms of "how", we systematically review the literature according to a taxonomy of four key stages in the tool learning workflow: task planning, tool selection, tool calling, and response generation. Additionally, we provide a detailed summary of existing benchmarks and evaluation methods, categorizing them according to their relevance to different stages. Finally, we discuss current challenges and outline potential future directions, aiming to inspire both researchers and industrial developers to further explore this emerging and promising area. We also maintain a GitHub repository to continually keep track of the relevant papers and resources in this rising area at https://github.com/quchangle1/LLM-Tool-Survey.

  • 8 authors
·
May 28, 2024

Do As I Can, Not As I Say: Grounding Language in Robotic Affordances

Large language models can encode a wealth of semantic knowledge about the world. Such knowledge could be extremely useful to robots aiming to act upon high-level, temporally extended instructions expressed in natural language. However, a significant weakness of language models is that they lack real-world experience, which makes it difficult to leverage them for decision making within a given embodiment. For example, asking a language model to describe how to clean a spill might result in a reasonable narrative, but it may not be applicable to a particular agent, such as a robot, that needs to perform this task in a particular environment. We propose to provide real-world grounding by means of pretrained skills, which are used to constrain the model to propose natural language actions that are both feasible and contextually appropriate. The robot can act as the language model's "hands and eyes," while the language model supplies high-level semantic knowledge about the task. We show how low-level skills can be combined with large language models so that the language model provides high-level knowledge about the procedures for performing complex and temporally-extended instructions, while value functions associated with these skills provide the grounding necessary to connect this knowledge to a particular physical environment. We evaluate our method on a number of real-world robotic tasks, where we show the need for real-world grounding and that this approach is capable of completing long-horizon, abstract, natural language instructions on a mobile manipulator. The project's website and the video can be found at https://say-can.github.io/.

  • 45 authors
·
Apr 4, 2022

Context Aware Grounded Teacher for Source Free Object Detection

We focus on the Source Free Object Detection (SFOD) problem, when source data is unavailable during adaptation, and the model must adapt to the unlabeled target domain. In medical imaging, several approaches have leveraged a semi-supervised student-teacher architecture to bridge domain discrepancy. Context imbalance in labeled training data and significant domain shifts between domains can lead to biased teacher models that produce inaccurate pseudolabels, degrading the student model's performance and causing a mode collapse. Class imbalance, particularly when one class significantly outnumbers another, leads to contextual bias. To tackle the problem of context bias and the significant performance drop of the student model in the SFOD setting, we introduce Grounded Teacher (GT) as a standard framework. In this study, we model contextual relationships using a dedicated relational context module and leverage it to mitigate inherent biases in the model. This approach enables us to apply augmentations to closely related classes, across and within domains, enhancing the performance of underrepresented classes while keeping the effect on dominant classes minimal. We further improve the quality of predictions by implementing an expert foundational branch to supervise the student model. We validate the effectiveness of our approach in mitigating context bias under the SFOD setting through experiments on three medical datasets supported by comprehensive ablation studies. All relevant resources, including preprocessed data, trained model weights, and code, are publicly available at this https://github.com/Tajamul21/Grounded_Teacher.

  • 5 authors
·
Apr 21, 2025

Unified Work Embeddings: Contrastive Learning of a Bidirectional Multi-task Ranker

Workforce transformation across diverse industries has driven an increased demand for specialized natural language processing capabilities. Nevertheless, tasks derived from work-related contexts inherently reflect real-world complexities, characterized by long-tailed distributions, extreme multi-label target spaces, and scarce data availability. The rise of generalist embedding models prompts the question of their performance in the work domain, especially as progress in the field has focused mainly on individual tasks. To this end, we introduce WorkBench, the first unified evaluation suite spanning six work-related tasks formulated explicitly as ranking problems, establishing a common ground for multi-task progress. Based on this benchmark, we find significant positive cross-task transfer, and use this insight to compose task-specific bipartite graphs from real-world data, synthetically enriched through grounding. This leads to Unified Work Embeddings (UWE), a task-agnostic bi-encoder that exploits our training-data structure with a many-to-many InfoNCE objective, and leverages token-level embeddings with task-agnostic soft late interaction. UWE demonstrates zero-shot ranking performance on unseen target spaces in the work domain, enables low-latency inference by caching the task target space embeddings, and shows significant gains in macro-averaged MAP and RP@10 over generalist embedding models.

TechWolf TechWolf
·
Nov 11, 2025

KOCO-BENCH: Can Large Language Models Leverage Domain Knowledge in Software Development?

Large language models (LLMs) excel at general programming but struggle with domain-specific software development, necessitating domain specialization methods for LLMs to learn and utilize domain knowledge and data. However, existing domain-specific code benchmarks cannot evaluate the effectiveness of domain specialization methods, which focus on assessing what knowledge LLMs possess rather than how they acquire and apply new knowledge, lacking explicit knowledge corpora for developing domain specialization methods. To this end, we present KOCO-BENCH, a novel benchmark designed for evaluating domain specialization methods in real-world software development. KOCO-BENCH contains 6 emerging domains with 11 software frameworks and 25 projects, featuring curated knowledge corpora alongside multi-granularity evaluation tasks including domain code generation (from function-level to project-level with rigorous test suites) and domain knowledge understanding (via multiple-choice Q&A). Unlike previous benchmarks that only provide test sets for direct evaluation, KOCO-BENCH requires acquiring and applying diverse domain knowledge (APIs, rules, constraints, etc.) from knowledge corpora to solve evaluation tasks. Our evaluations reveal that KOCO-BENCH poses significant challenges to state-of-the-art LLMs. Even with domain specialization methods (e.g., SFT, RAG, kNN-LM) applied, improvements remain marginal. Best-performing coding agent, Claude Code, achieves only 34.2%, highlighting the urgent need for more effective domain specialization methods. We release KOCO-BENCH, evaluation code, and baselines to advance further research at https://github.com/jiangxxxue/KOCO-bench.

  • 15 authors
·
Apr 24

SchGen: PCB Schematic Generation with Semantic-Grounded Code Representations

Printed circuit board (PCB) schematic design defines nearly all electronic hardware, but it remains manual and expertise-intensive. While generative AI has advanced digital and analog IC design, PCB schematic generation from natural-language intent is largely unexplored. This paper presents SchGen, the first large language model that generates editable PCB schematics from natural-language requests. The key challenge lies in the lack of an LLM-suited representation and a large-scale dataset. Current schematic formats are dominated by verbose, tool-specific syntax and geometry-heavy descriptions, making them difficult to generate reliably. We introduce a semantically grounded code representation that encodes schematic editing primitives with relative placement and pin-name-based wiring, transforming a geometry-driven generation problem into a semantics-driven matching task amenable to LLMs. We further construct a large-scale dataset of PCB schematics paired with user prompts via a human-agent collaborative pipeline that converts open-source hardware designs into our representation. Experiments show that SchGen significantly outperforms alternative representations and even larger general-purpose LLMs on wire connectivity accuracy and functional correctness. Our results highlight the critical role of representation design in enabling generative models for complex hardware design tasks.

  • 4 authors
·
May 27

ScaleMCP: Dynamic and Auto-Synchronizing Model Context Protocol Tools for LLM Agents

Recent advancements in Large Language Models (LLMs) and the introduction of the Model Context Protocol (MCP) have significantly expanded LLM agents' capability to interact dynamically with external tools and APIs. However, existing tool selection frameworks do not integrate MCP servers, instead relying heavily on error-prone manual updates to monolithic local tool repositories, leading to duplication, inconsistencies, and inefficiencies. Additionally, current approaches abstract tool selection before the LLM agent is invoked, limiting its autonomy and hindering dynamic re-querying capabilities during multi-turn interactions. To address these issues, we introduce ScaleMCP, a novel tool selection approach that dynamically equips LLM agents with a MCP tool retriever, giving agents the autonomy to add tools into their memory, as well as an auto-synchronizing tool storage system pipeline through CRUD (create, read, update, delete) operations with MCP servers as the single source of truth. We also propose a novel embedding strategy, Tool Document Weighted Average (TDWA), designed to selectively emphasize critical components of tool documents (e.g. tool name or synthetic questions) during the embedding process. Comprehensive evaluations conducted on a created dataset of 5,000 financial metric MCP servers, across 10 LLM models, 5 embedding models, and 5 retriever types, demonstrate substantial improvements in tool retrieval and agent invocation performance, emphasizing ScaleMCP's effectiveness in scalable, dynamic tool selection and invocation.

  • 5 authors
·
May 9, 2025

LookAgain: Closed-Loop GUI Grounding with Visually Grounded Reflection

Recent graphical user interface (GUI) grounders have significantly advanced single-shot accuracy on standard benchmarks, yet their performance degrades sharply on small targets, densely packed controls and out-of-distribution interfaces. We attribute this gap to a paradigmatic limitation shared by existing approaches: none of them treats a produced coordinate as a hypothesis to be reflected upon and revised under new visual evidence. This manifests as three coupled issues: 1) Lack of post-hoc reflection. The prediction is frozen at the moment of emission, leaving no internal mechanism to challenge or refine it. 2) Visual evidence decoupled from the prediction. The auxiliary visual evidence is gathered to support the upcoming coordinate rather than to scrutinise the one already committed to. 3) Refinement over views, not over predictions. The iterative zoom-in refines the inspected region instead of inheriting a previous coordinate as a spatial prior to be corrected. In this paper, we propose LookAgain, a closed-loop GUI grounder driven by post-prediction visual reflection. LookAgain reformulates grounding as a multi-turn predict-look-again-refine process with two primitives: "locate" posts a coordinate hypothesis, renders a marker on the image and appends a local patch of the predicted region. It anchors the next reasoning step to the previous prediction as a spatial prior; "confirm" accepts or reject the hypothesis and terminates the procedure. We train the LookAgain grounder with SFT on constructed reflective trajectories as a cold start, followed by GRPO with terminal grounding correctness as the sole reward. Extensive experiments show that LookAgain consistently improves performance on both refusal-aware and general GUI grounding benchmarks, achieving state-of-the-art results. Comprehensive ablations further verify the effectiveness of the proposed framework.

  • 6 authors
·
Aug 9

Think Twice, Click Once: Enhancing GUI Grounding via Fast and Slow Systems

Humans can flexibly switch between different modes of thinking based on task complexity: from rapid intuitive judgments to in-depth analytical understanding. However, current Graphical User Interface (GUI) grounding systems which locate interface elements based on natural language instructions rely solely on immediate prediction without reasoning, struggling to understand complex interface layouts with nested structures and hierarchical relationships, limiting their effectiveness on complex interfaces. Inspired by human dual-system cognition, we present Focus, a novel GUI grounding framework that combines fast prediction with systematic analysis. The framework dynamically switches between rapid and deliberate processing through an adaptive system switching based on task complexity, optimizing both efficiency and accuracy. Focus decomposes grounding into progressive stages: interface summarization, visual focused analysis, and precise coordinate prediction. This structured decomposition enables systematic understanding of both interface layouts and visual relationships. Extensive experiments show that Focus achieves state-of-the-art performance using only 300K of the training data with a 2B parameter model compared to existing approaches. Focus demonstrates superior performance particularly in complex GUI scenarios, achieving 77.4% average accuracy on ScreenSpot and 13.3% on the more challenging ScreenSpot-Pro. Our analysis reveals the effectiveness of this dual-system approach while demonstrating its potential for improving complex GUI interaction scenarios.

  • 10 authors
·
Mar 9, 2025

Large Language Models as Tool Makers

Recent research shows the potential of enhancing the problem-solving ability of large language models (LLMs) through the use of external tools. However, prior work along this line depends on the availability of existing tools. In this work, we take an initial step towards removing this dependency by proposing a closed-loop framework, referred to as LLMs As Tool Makers (LATM), where LLMs create their own reusable tools for problem-solving. Our approach consists of two key phases: 1) tool making: an LLM acts as the tool maker that crafts tools for given tasks, where a tool is implemented as a Python utility function. 2) tool using: an LLM acts as the tool user, which applies the tool built by the tool maker for problem-solving. The tool user can be either the same or a different LLM from the tool maker. Tool-making enables an LLM to continually generate tools that can be applied to different requests so that future requests can call the corresponding APIs when beneficial for solving the tasks. Furthermore, the division of labor among LLMs for tool-making and tool-using phases introduces the opportunity to achieve cost effectiveness without degrading the quality of generated tools and problem solutions. For example, recognizing that tool-making demands more sophisticated capabilities than tool-using, we can apply a powerful yet resource-intensive model as the tool maker, and a lightweight while cost-effective model as the tool user. We validate the effectiveness of our approach across a variety of complex reasoning tasks, including Big-Bench tasks. With GPT-4 as the tool maker and GPT-3.5 as the tool user, LATM can achieve performance that is on par with using GPT-4 for both tool making and tool using, while the inference cost is significantly reduced.

  • 5 authors
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May 26, 2023 1

ToolAlpaca: Generalized Tool Learning for Language Models with 3000 Simulated Cases

Enabling large language models to utilize real-world tools effectively is crucial for achieving embodied intelligence. Existing approaches to tool learning have either primarily relied on extremely large language models, such as GPT-4, to attain generalized tool-use abilities in a zero-shot manner, or utilized supervised learning to train limited scopes of tools on compact models. However, it remains uncertain whether smaller language models can achieve generalized tool-use abilities without tool-specific training. To address this question, this paper introduces ToolAlpaca, a novel framework designed to automatically generate a diverse tool-use corpus and learn generalized tool-use abilities on compact language models with minimal human intervention. Specifically, ToolAlpaca first automatically creates a highly diversified tool-use corpus by building a multi-agent simulation environment. The corpus contains 3938 tool-use instances from more than 400 real-world tool APIs spanning 50 distinct categories. Subsequently, the constructed corpus is employed to fine-tune compact language models, resulting in two models, namely ToolAlpaca-7B and ToolAlpaca-13B, respectively. Finally, we evaluate the ability of these models to utilize previously unseen tools without specific training. Experimental results demonstrate that ToolAlpaca achieves effective generalized tool-use capabilities comparable to those of extremely large language models like GPT-3.5, demonstrating that learning generalized tool-use ability is feasible for compact language models.

  • 7 authors
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Jun 8, 2023

Evolving from Tool User to Creator via Training-Free Experience Reuse in Multimodal Reasoning

Existing Tool-Integrated Reasoning (TIR) models have effectively extended the question-answering capabilities of LLMs by incorporating external tools. However, real-world scenarios present numerous open-ended problems where fixed tools often fail to meet task requirements. Furthermore, the lack of self-optimization mechanisms means that erroneous tool outputs can mislead the LLM's responses. Additionally, the construction of existing tools entails significant manual effort, which consequently constrains their applicability. Recognizing that the reasoning traces of LLMs encapsulate implicit problem-solving capabilities, we propose UCT, a novel training-free framework that transforms agents from tool users to tool creators. This approach harvests reasoning experiences and distills them into reusable assets. This method transforms the agent from a mere tool user into a tool creator, enabling adaptive tool creation and self-updating during the inference process. We also introduce a memory consolidation mechanism to maintain the tool library, ensuring high reusability of retained experiential memory for subsequent reasoning tasks. This novel automated tool construction paradigm continuously improves tool quality during reasoning, allowing the overall agent system to progress without additional training. Extensive experiments demonstrate that our method serves as a novel paradigm for enhancing the capabilities of TIR models. In particular, the significant performance gains achieved +20.86%uparrow and +23.04%uparrow on benchmarks across multi-domain mathematical and scientific reasoning tasks validate the self-evolving capability of the agent.

GroundVLP: Harnessing Zero-shot Visual Grounding from Vision-Language Pre-training and Open-Vocabulary Object Detection

Visual grounding, a crucial vision-language task involving the understanding of the visual context based on the query expression, necessitates the model to capture the interactions between objects, as well as various spatial and attribute information. However, the annotation data of visual grounding task is limited due to its time-consuming and labor-intensive annotation process, resulting in the trained models being constrained from generalizing its capability to a broader domain. To address this challenge, we propose GroundVLP, a simple yet effective zero-shot method that harnesses visual grounding ability from the existing models trained from image-text pairs and pure object detection data, both of which are more conveniently obtainable and offer a broader domain compared to visual grounding annotation data. GroundVLP proposes a fusion mechanism that combines the heatmap from GradCAM and the object proposals of open-vocabulary detectors. We demonstrate that the proposed method significantly outperforms other zero-shot methods on RefCOCO/+/g datasets, surpassing prior zero-shot state-of-the-art by approximately 28\% on the test split of RefCOCO and RefCOCO+. Furthermore, GroundVLP performs comparably to or even better than some non-VLP-based supervised models on the Flickr30k entities dataset. Our code is available at https://github.com/om-ai-lab/GroundVLP.

  • 4 authors
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Dec 22, 2023

ScreenSpot-Pro: GUI Grounding for Professional High-Resolution Computer Use

Recent advancements in Multi-modal Large Language Models (MLLMs) have led to significant progress in developing GUI agents for general tasks such as web browsing and mobile phone use. However, their application in professional domains remains under-explored. These specialized workflows introduce unique challenges for GUI perception models, including high-resolution displays, smaller target sizes, and complex environments. In this paper, we introduce ScreenSpot-Pro, a new benchmark designed to rigorously evaluate the grounding capabilities of MLLMs in high-resolution professional settings. The benchmark comprises authentic high-resolution images from a variety of professional domains with expert annotations. It spans 23 applications across five industries and three operating systems. Existing GUI grounding models perform poorly on this dataset, with the best model achieving only 18.9%. Our experiments reveal that strategically reducing the search area enhances accuracy. Based on this insight, we propose ScreenSeekeR, a visual search method that utilizes the GUI knowledge of a strong planner to guide a cascaded search, achieving state-of-the-art performance with 48.1% without any additional training. We hope that our benchmark and findings will advance the development of GUI agents for professional applications. Code, data and leaderboard can be found at https://gui-agent.github.io/grounding-leaderboard.

  • 8 authors
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Apr 4, 2025

Context-Informed Grounding Supervision

Large language models (LLMs) are often supplemented with external knowledge to provide information not encoded in their parameters or to reduce hallucination. In such cases, we expect the model to generate responses by grounding its response in the provided external context. However, prior work has shown that simply appending context at inference time does not ensure grounded generation. To address this, we propose Context-INformed Grounding Supervision (CINGS), a post-training supervision in which the model is trained with relevant context prepended to the response, while computing the loss only over the response tokens and masking out the context. Our experiments demonstrate that models trained with CINGS exhibit stronger grounding in both textual and visual domains compared to standard instruction-tuned models. In the text domain, CINGS outperforms other training methods across 11 information-seeking datasets and is complementary to inference-time grounding techniques. In the vision-language domain, replacing a vision-language model's LLM backbone with a CINGS-trained model reduces hallucinations across four benchmarks and maintains factual consistency throughout the generated response. This improved grounding comes without degradation in general downstream performance. Finally, we analyze the mechanism underlying the enhanced grounding in CINGS and find that it induces a shift in the model's prior knowledge and behavior, implicitly encouraging greater reliance on the external context.

  • 10 authors
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Jun 18, 2025

AI Agents Do Not Fail Alone:The Context Fails First

Context engineering has become central to building reliable AI agents, yet it remains largely unmeasured. Agents do not fail in isolation: their behavior is shaped by the instructions, tools, memory, retrieved knowledge, guardrails, and untrusted inputs accumulated in their context. When this context is weak, agents drift, hallucinate, misuse tools, ignore constraints, become vulnerable to injection, and waste tokens. This paper validates context-engineering quality as an independent leading indicator of agent reliability. We implement the measurement in ProofAgent-Harness, an open-source infrastructure for AI agent evaluation that uses multi-juror, consensus-based scoring. The harness assesses context across seven criteria: role clarity, guardrail coverage, instruction consistency, tool schema quality, grounding sufficiency, injection hardening, and token efficiency. Crucially, the context score is isolated from behavioral metrics and release decisions, enabling a non-circular validation. Through a controlled context-quality study across regulated agent domains, holding frontier LLM agents fixed and varying only their operating context, we show that context-quality criteria consistently predict their corresponding behavioral outcomes. Grounding sufficiency predicts hallucination resistance, guardrail coverage predicts manipulation resistance, instruction consistency predicts instruction following, and tool-schema quality predicts tool use. These findings establish context measurement as a validated preflight signal for agent reliability and position context engineering as an auditable layer of agent evaluation and governance.

  • 1 authors
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Jul 14