LLM-agent - 2025-06-27

Beyond Reactive Safety: Risk-Aware LLM Alignment via Long-Horizon Simulation

Authors:Chenkai Sun, Denghui Zhang, ChengXiang Zhai, Heng Ji
Date:2025-06-26 02:28:58

Given the growing influence of language model-based agents on high-stakes societal decisions, from public policy to healthcare, ensuring their beneficial impact requires understanding the far-reaching implications of their suggestions. We propose a proof-of-concept framework that projects how model-generated advice could propagate through societal systems on a macroscopic scale over time, enabling more robust alignment. To assess the long-term safety awareness of language models, we also introduce a dataset of 100 indirect harm scenarios, testing models' ability to foresee adverse, non-obvious outcomes from seemingly harmless user prompts. Our approach achieves not only over 20% improvement on the new dataset but also an average win rate exceeding 70% against strong baselines on existing safety benchmarks (AdvBench, SafeRLHF, WildGuardMix), suggesting a promising direction for safer agents.

ParEval-Repo: A Benchmark Suite for Evaluating LLMs with Repository-level HPC Translation Tasks

Authors:Joshua H. Davis, Daniel Nichols, Ishan Khillan, Abhinav Bhatele
Date:2025-06-26 02:01:11

GPGPU architectures have become significantly diverse in recent years, which has led to an emergence of a variety of specialized programming models and software stacks to support them. While portable execution models exist, they still require significant developer effort to port to and optimize for different hardware architectures. Recent advances in large language models (LLMs) can help us reduce some of this programmer burden. In this paper, we present a novel benchmark and testing framework, ParEval-Repo, which can be used to evaluate the efficacy of LLM-based approaches in automatically translating entire codebases across GPGPU execution models. ParEval-Repo includes several scientific computing and AI mini-applications in a range of programming models, and levels of repository complexity. We use ParEval-Repo to evaluate a range of state-of-the-art open-source and commercial LLMs, with both a non-agentic and a top-down agentic approach. We assess code generated by the LLMs and approaches in terms of compilability, functional correctness, categories of build errors, and the cost of translation in terms of the number of inference tokens. Our results demonstrate that LLM translation of scientific applications is feasible for small programs but difficulty with generating functional build systems and cross-file dependencies pose challenges in scaling to larger codebases.

LLM-guided Chemical Process Optimization with a Multi-Agent Approach

Authors:Tong Zeng, Srivathsan Badrinarayanan, Janghoon Ock, Cheng-Kai Lai, Amir Barati Farimani
Date:2025-06-26 01:03:44

Chemical process optimization is crucial to maximize production efficiency and economic performance. Traditional methods, including gradient-based solvers, evolutionary algorithms, and parameter grid searches, become impractical when operating constraints are ill-defined or unavailable, requiring engineers to rely on subjective heuristics to estimate feasible parameter ranges. To address this constraint definition bottleneck, we present a multi-agent framework of large language model (LLM) agents that autonomously infer operating constraints from minimal process descriptions, then collaboratively guide optimization using the inferred constraints. Our AutoGen-based agentic framework employs OpenAI's o3 model, with specialized agents for constraint generation, parameter validation, simulation execution, and optimization guidance. Through two phases - autonomous constraint generation using embedded domain knowledge, followed by iterative multi-agent optimization - the framework eliminates the need for predefined operational bounds. Validated on the hydrodealkylation process across cost, yield, and yield-to-cost ratio metrics, the framework demonstrated competitive performance with conventional optimization methods while achieving better computational efficiency, requiring fewer iterations to converge. Our approach converged in under 20 minutes, achieving a 31-fold speedup over grid search. Beyond computational efficiency, the framework's reasoning-guided search demonstrates sophisticated process understanding, correctly identifying utility trade-offs, and applying domain-informed heuristics. This approach shows significant potential for optimization scenarios where operational constraints are poorly characterized or unavailable, particularly for emerging processes and retrofit applications.

FaSTA$^*$: Fast-Slow Toolpath Agent with Subroutine Mining for Efficient Multi-turn Image Editing

Authors:Advait Gupta, Rishie Raj, Dang Nguyen, Tianyi Zhou
Date:2025-06-26 00:33:43

We develop a cost-efficient neurosymbolic agent to address challenging multi-turn image editing tasks such as "Detect the bench in the image while recoloring it to pink. Also, remove the cat for a clearer view and recolor the wall to yellow.'' It combines the fast, high-level subtask planning by large language models (LLMs) with the slow, accurate, tool-use, and local A$^*$ search per subtask to find a cost-efficient toolpath -- a sequence of calls to AI tools. To save the cost of A$^*$ on similar subtasks, we perform inductive reasoning on previously successful toolpaths via LLMs to continuously extract/refine frequently used subroutines and reuse them as new tools for future tasks in an adaptive fast-slow planning, where the higher-level subroutines are explored first, and only when they fail, the low-level A$^*$ search is activated. The reusable symbolic subroutines considerably save exploration cost on the same types of subtasks applied to similar images, yielding a human-like fast-slow toolpath agent "FaSTA$^*$'': fast subtask planning followed by rule-based subroutine selection per subtask is attempted by LLMs at first, which is expected to cover most tasks, while slow A$^*$ search is only triggered for novel and challenging subtasks. By comparing with recent image editing approaches, we demonstrate FaSTA$^*$ is significantly more computationally efficient while remaining competitive with the state-of-the-art baseline in terms of success rate.

GPU Kernel Scientist: An LLM-Driven Framework for Iterative Kernel Optimization

Authors:Martin Andrews, Sam Witteveen
Date:2025-06-25 19:59:34

Optimizing GPU kernels for high performance is a complex task, often demanding deep architectural knowledge, extensive profiling, and iterative experimentation. This challenge is amplified when targeting newer or less-documented GPU architectures where traditional development aids are scarce. This paper introduces an LLM-powered "GPU Kernel Scientist," an automated methodology for iteratively refining accelerator kernels. Our methodology employs LLMs in a multi-stage, evolutionary process: (a) strategically selecting promising prior code versions as a basis for new iterations; (b) generating hypotheses for optimization experiments, based on existing code and assimilated knowledge from general GPU literature; and (c) autonomously implementing these experiments through code modification and subsequent submission to an external evaluation system, using only observed timing data as performance feedback. We detail how this approach navigates the challenges of the AMD MI300 target architecture and leverages LLMs to compensate for limited domain-specific human expertise. Since quantitative results from an ongoing performance competition were embargoed on paper submission date, we present the architectural design, operational workflow, and qualitative insights, highlighting the potential of LLM-driven agents to democratise and accelerate GPU kernel optimization, especially in resource-constrained or rapidly evolving hardware environments.

Poster: Enhancing GNN Robustness for Network Intrusion Detection via Agent-based Analysis

Authors:Zhonghao Zhan, Huichi Zhou, Hamed Haddadi
Date:2025-06-25 19:49:55

Graph Neural Networks (GNNs) show great promise for Network Intrusion Detection Systems (NIDS), particularly in IoT environments, but suffer performance degradation due to distribution drift and lack robustness against realistic adversarial attacks. Current robustness evaluations often rely on unrealistic synthetic perturbations and lack demonstrations on systematic analysis of different kinds of adversarial attack, which encompass both black-box and white-box scenarios. This work proposes a novel approach to enhance GNN robustness and generalization by employing Large Language Models (LLMs) in an agentic pipeline as simulated cybersecurity expert agents. These agents scrutinize graph structures derived from network flow data, identifying and potentially mitigating suspicious or adversarially perturbed elements before GNN processing. Our experiments, using a framework designed for realistic evaluation and testing with a variety of adversarial attacks including a dataset collected from physical testbed experiments, demonstrate that integrating LLM analysis can significantly improve the resilience of GNN-based NIDS against challenges, showcasing the potential of LLM agent as a complementary layer in intrusion detection architectures.

A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools

Authors:Minh-Hao Van, Prateek Verma, Chen Zhao, Xintao Wu
Date:2025-06-25 18:10:30

Foundation models (FMs) are catalyzing a transformative shift in materials science (MatSci) by enabling scalable, general-purpose, and multimodal AI systems for scientific discovery. Unlike traditional machine learning models, which are typically narrow in scope and require task-specific engineering, FMs offer cross-domain generalization and exhibit emergent capabilities. Their versatility is especially well-suited to materials science, where research challenges span diverse data types and scales. This survey provides a comprehensive overview of foundation models, agentic systems, datasets, and computational tools supporting this growing field. We introduce a task-driven taxonomy encompassing six broad application areas: data extraction, interpretation and Q\&A; atomistic simulation; property prediction; materials structure, design and discovery; process planning, discovery, and optimization; and multiscale modeling. We discuss recent advances in both unimodal and multimodal FMs, as well as emerging large language model (LLM) agents. Furthermore, we review standardized datasets, open-source tools, and autonomous experimental platforms that collectively fuel the development and integration of FMs into research workflows. We assess the early successes of foundation models and identify persistent limitations, including challenges in generalizability, interpretability, data imbalance, safety concerns, and limited multimodal fusion. Finally, we articulate future research directions centered on scalable pretraining, continual learning, data governance, and trustworthiness.

MAGPIE: A dataset for Multi-AGent contextual PrIvacy Evaluation

Authors:Gurusha Juneja, Alon Albalak, Wenyue Hua, William Yang Wang
Date:2025-06-25 18:04:25

The proliferation of LLM-based agents has led to increasing deployment of inter-agent collaboration for tasks like scheduling, negotiation, resource allocation etc. In such systems, privacy is critical, as agents often access proprietary tools and domain-specific databases requiring strict confidentiality. This paper examines whether LLM-based agents demonstrate an understanding of contextual privacy. And, if instructed, do these systems preserve inference time user privacy in non-adversarial multi-turn conversation. Existing benchmarks to evaluate contextual privacy in LLM-agents primarily assess single-turn, low-complexity tasks where private information can be easily excluded. We first present a benchmark - MAGPIE comprising 158 real-life high-stakes scenarios across 15 domains. These scenarios are designed such that complete exclusion of private data impedes task completion yet unrestricted information sharing could lead to substantial losses. We then evaluate the current state-of-the-art LLMs on (a) their understanding of contextually private data and (b) their ability to collaborate without violating user privacy. Empirical experiments demonstrate that current models, including GPT-4o and Claude-2.7-Sonnet, lack robust understanding of contextual privacy, misclassifying private data as shareable 25.2\% and 43.6\% of the time. In multi-turn conversations, these models disclose private information in 59.9\% and 50.5\% of cases even under explicit privacy instructions. Furthermore, multi-agent systems fail to complete tasks in 71\% of scenarios. These results underscore that current models are not aligned towards both contextual privacy preservation and collaborative task-solving.

The Decrypto Benchmark for Multi-Agent Reasoning and Theory of Mind

Authors:Andrei Lupu, Timon Willi, Jakob Foerster
Date:2025-06-25 17:55:27

As Large Language Models (LLMs) gain agentic abilities, they will have to navigate complex multi-agent scenarios, interacting with human users and other agents in cooperative and competitive settings. This will require new reasoning skills, chief amongst them being theory of mind (ToM), or the ability to reason about the "mental" states of other agents. However, ToM and other multi-agent abilities in LLMs are poorly understood, since existing benchmarks suffer from narrow scope, data leakage, saturation, and lack of interactivity. We thus propose Decrypto, a game-based benchmark for multi-agent reasoning and ToM drawing inspiration from cognitive science, computational pragmatics and multi-agent reinforcement learning. It is designed to be as easy as possible in all other dimensions, eliminating confounding factors commonly found in other benchmarks. To our knowledge, it is also the first platform for designing interactive ToM experiments. We validate the benchmark design through comprehensive empirical evaluations of frontier LLMs, robustness studies, and human-AI cross-play experiments. We find that LLM game-playing abilities lag behind humans and simple word-embedding baselines. We then create variants of two classic cognitive science experiments within Decrypto to evaluate three key ToM abilities. Surprisingly, we find that state-of-the-art reasoning models are significantly worse at those tasks than their older counterparts. This demonstrates that Decrypto addresses a crucial gap in current reasoning and ToM evaluations, and paves the path towards better artificial agents.

Memento: Note-Taking for Your Future Self

Authors:Chao Wan, Albert Gong, Mihir Mishra, Carl-Leander Henneking, Claas Beger, Kilian Q. Weinberger
Date:2025-06-25 17:37:59

Large language models (LLMs) excel at reasoning-only tasks, but struggle when reasoning must be tightly coupled with retrieval, as in multi-hop question answering. To overcome these limitations, we introduce a prompting strategy that first decomposes a complex question into smaller steps, then dynamically constructs a database of facts using LLMs, and finally pieces these facts together to solve the question. We show how this three-stage strategy, which we call Memento, can boost the performance of existing prompting strategies across diverse settings. On the 9-step PhantomWiki benchmark, Memento doubles the performance of chain-of-thought (CoT) when all information is provided in context. On the open-domain version of 2WikiMultiHopQA, CoT-RAG with Memento improves over vanilla CoT-RAG by more than 20 F1 percentage points and over the multi-hop RAG baseline, IRCoT, by more than 13 F1 percentage points. On the challenging MuSiQue dataset, Memento improves ReAct by more than 3 F1 percentage points, demonstrating its utility in agentic settings.

Model Editing as a Double-Edged Sword: Steering Agent Ethical Behavior Toward Beneficence or Harm

Authors:Baixiang Huang, Zhen Tan, Haoran Wang, Zijie Liu, Dawei Li, Ali Payani, Huan Liu, Tianlong Chen, Kai Shu
Date:2025-06-25 16:51:51

Agents based on Large Language Models (LLMs) have demonstrated strong capabilities across a wide range of tasks. However, deploying LLM-based agents in high-stakes domains comes with significant safety and ethical risks. Unethical behavior by these agents can directly result in serious real-world consequences, including physical harm and financial loss. To efficiently steer the ethical behavior of agents, we frame agent behavior steering as a model editing task, which we term Behavior Editing. Model editing is an emerging area of research that enables precise and efficient modifications to LLMs while preserving their overall capabilities. To systematically study and evaluate this approach, we introduce BehaviorBench, a multi-tier benchmark grounded in psychological moral theories. This benchmark supports both the evaluation and editing of agent behaviors across a variety of scenarios, with each tier introducing more complex and ambiguous scenarios. We first demonstrate that Behavior Editing can dynamically steer agents toward the target behavior within specific scenarios. Moreover, Behavior Editing enables not only scenario-specific local adjustments but also more extensive shifts in an agent's global moral alignment. We demonstrate that Behavior Editing can be used to promote ethical and benevolent behavior or, conversely, to induce harmful or malicious behavior. Through comprehensive evaluations on agents based on frontier LLMs, BehaviorBench shows the effectiveness of Behavior Editing across different models and scenarios. Our findings offer key insights into a new paradigm for steering agent behavior, highlighting both the promise and perils of Behavior Editing.

Fine-Tuning and Prompt Engineering of LLMs, for the Creation of Multi-Agent AI for Addressing Sustainable Protein Production Challenges

Authors:Alexander D. Kalian, Jaewook Lee, Stefan P. Johannesson, Lennart Otte, Christer Hogstrand, Miao Guo
Date:2025-06-25 16:37:46

The global demand for sustainable protein sources has accelerated the need for intelligent tools that can rapidly process and synthesise domain-specific scientific knowledge. In this study, we present a proof-of-concept multi-agent Artificial Intelligence (AI) framework designed to support sustainable protein production research, with an initial focus on microbial protein sources. Our Retrieval-Augmented Generation (RAG)-oriented system consists of two GPT-based LLM agents: (1) a literature search agent that retrieves relevant scientific literature on microbial protein production for a specified microbial strain, and (2) an information extraction agent that processes the retrieved content to extract relevant biological and chemical information. Two parallel methodologies, fine-tuning and prompt engineering, were explored for agent optimisation. Both methods demonstrated effectiveness at improving the performance of the information extraction agent in terms of transformer-based cosine similarity scores between obtained and ideal outputs. Mean cosine similarity scores were increased by up to 25%, while universally reaching mean scores of $\geq 0.89$ against ideal output text. Fine-tuning overall improved the mean scores to a greater extent (consistently of $\geq 0.94$) compared to prompt engineering, although lower statistical uncertainties were observed with the latter approach. A user interface was developed and published for enabling the use of the multi-agent AI system, alongside preliminary exploration of additional chemical safety-based search capabilities

An Agentic System for Rare Disease Diagnosis with Traceable Reasoning

Authors:Weike Zhao, Chaoyi Wu, Yanjie Fan, Xiaoman Zhang, Pengcheng Qiu, Yuze Sun, Xiao Zhou, Yanfeng Wang, Ya Zhang, Yongguo Yu, Kun Sun, Weidi Xie
Date:2025-06-25 13:42:26

Rare diseases collectively affect over 300 million individuals worldwide, yet timely and accurate diagnosis remains a pervasive challenge. This is largely due to their clinical heterogeneity, low individual prevalence, and the limited familiarity most clinicians have with rare conditions. Here, we introduce DeepRare, the first rare disease diagnosis agentic system powered by a large language model (LLM), capable of processing heterogeneous clinical inputs. The system generates ranked diagnostic hypotheses for rare diseases, each accompanied by a transparent chain of reasoning that links intermediate analytic steps to verifiable medical evidence. DeepRare comprises three key components: a central host with a long-term memory module; specialized agent servers responsible for domain-specific analytical tasks integrating over 40 specialized tools and web-scale, up-to-date medical knowledge sources, ensuring access to the most current clinical information. This modular and scalable design enables complex diagnostic reasoning while maintaining traceability and adaptability. We evaluate DeepRare on eight datasets. The system demonstrates exceptional diagnostic performance among 2,919 diseases, achieving 100% accuracy for 1013 diseases. In HPO-based evaluations, DeepRare significantly outperforms other 15 methods, like traditional bioinformatics diagnostic tools, LLMs, and other agentic systems, achieving an average Recall@1 score of 57.18% and surpassing the second-best method (Reasoning LLM) by a substantial margin of 23.79 percentage points. For multi-modal input scenarios, DeepRare achieves 70.60% at Recall@1 compared to Exomiser's 53.20% in 109 cases. Manual verification of reasoning chains by clinical experts achieves 95.40% agreements. Furthermore, the DeepRare system has been implemented as a user-friendly web application http://raredx.cn/doctor.

SV-LLM: An Agentic Approach for SoC Security Verification using Large Language Models

Authors:Dipayan Saha, Shams Tarek, Hasan Al Shaikh, Khan Thamid Hasan, Pavan Sai Nalluri, Md. Ajoad Hasan, Nashmin Alam, Jingbo Zhou, Sujan Kumar Saha, Mark Tehranipoor, Farimah Farahmandi
Date:2025-06-25 13:31:13

Ensuring the security of complex system-on-chips (SoCs) designs is a critical imperative, yet traditional verification techniques struggle to keep pace due to significant challenges in automation, scalability, comprehensiveness, and adaptability. The advent of large language models (LLMs), with their remarkable capabilities in natural language understanding, code generation, and advanced reasoning, presents a new paradigm for tackling these issues. Moving beyond monolithic models, an agentic approach allows for the creation of multi-agent systems where specialized LLMs collaborate to solve complex problems more effectively. Recognizing this opportunity, we introduce SV-LLM, a novel multi-agent assistant system designed to automate and enhance SoC security verification. By integrating specialized agents for tasks like verification question answering, security asset identification, threat modeling, test plan and property generation, vulnerability detection, and simulation-based bug validation, SV-LLM streamlines the workflow. To optimize their performance in these diverse tasks, agents leverage different learning paradigms, such as in-context learning, fine-tuning, and retrieval-augmented generation (RAG). The system aims to reduce manual intervention, improve accuracy, and accelerate security analysis, supporting proactive identification and mitigation of risks early in the design cycle. We demonstrate its potential to transform hardware security practices through illustrative case studies and experiments that showcase its applicability and efficacy.

TAPS: Tool-Augmented Personalisation via Structured Tagging

Authors:Ekaterina Taktasheva, Jeff Dalton
Date:2025-06-25 13:24:46

Recent advancements in tool-augmented large language models have enabled them to interact with external tools, enhancing their ability to perform complex user tasks. However, existing approaches overlook the role of personalisation in guiding tool use. This work investigates how user preferences can be effectively integrated into goal-oriented dialogue agents. Through extensive analysis, we identify key weaknesses in the ability of LLMs to personalise tool use. To this end, we introduce TAPS, a novel solution that enhances personalised tool use by leveraging a structured tagging tool and an uncertainty-based tool detector. TAPS significantly improves the ability of LLMs to incorporate user preferences, achieving the new state-of-the-art for open source models on the NLSI task.

Language Modeling by Language Models

Authors:Junyan Cheng, Peter Clark, Kyle Richardson
Date:2025-06-25 08:46:10

Can we leverage LLMs to model the process of discovering novel language model (LM) architectures? Inspired by real research, we propose a multi-agent LLM approach that simulates the conventional stages of research, from ideation and literature search (proposal stage) to design implementation (code generation), generative pre-training, and downstream evaluation (verification). Using ideas from scaling laws, our system, Genesys, employs a Ladder of Scales approach; new designs are proposed, adversarially reviewed, implemented, and selectively verified at increasingly larger model scales (14M$\sim$350M parameters) with a narrowing budget (the number of models we can train at each scale). To help make discovery efficient and factorizable, Genesys uses a novel genetic programming backbone, which we show has empirical advantages over commonly used direct prompt generation workflows (e.g., $\sim$86\% percentage point improvement in successful design generation, a key bottleneck). We report experiments involving 1,162 newly discovered designs (1,062 fully verified through pre-training) and find the best designs to be highly competitive with known architectures (e.g., outperform GPT2, Mamba2, etc., on 6/9 common benchmarks). We couple these results with comprehensive system-level ablations and formal results, which give broader insights into the design of effective autonomous discovery systems.

PSALM-V: Automating Symbolic Planning in Interactive Visual Environments with Large Language Models

Authors:Wang Bill Zhu, Miaosen Chai, Ishika Singh, Robin Jia, Jesse Thomason
Date:2025-06-25 02:44:20

We propose PSALM-V, the first autonomous neuro-symbolic learning system able to induce symbolic action semantics (i.e., pre- and post-conditions) in visual environments through interaction. PSALM-V bootstraps reliable symbolic planning without expert action definitions, using LLMs to generate heuristic plans and candidate symbolic semantics. Previous work has explored using large language models to generate action semantics for Planning Domain Definition Language (PDDL)-based symbolic planners. However, these approaches have primarily focused on text-based domains or relied on unrealistic assumptions, such as access to a predefined problem file, full observability, or explicit error messages. By contrast, PSALM-V dynamically infers PDDL problem files and domain action semantics by analyzing execution outcomes and synthesizing possible error explanations. The system iteratively generates and executes plans while maintaining a tree-structured belief over possible action semantics for each action, iteratively refining these beliefs until a goal state is reached. Simulated experiments of task completion in ALFRED demonstrate that PSALM-V increases the plan success rate from 37% (Claude-3.7) to 74% in partially observed setups. Results on two 2D game environments, RTFM and Overcooked-AI, show that PSALM-V improves step efficiency and succeeds in domain induction in multi-agent settings. PSALM-V correctly induces PDDL pre- and post-conditions for real-world robot BlocksWorld tasks, despite low-level manipulation failures from the robot.

Learning Instruction-Following Policies through Open-Ended Instruction Relabeling with Large Language Models

Authors:Zhicheng Zhang, Ziyan Wang, Yali Du, Fei Fang
Date:2025-06-24 23:49:28

Developing effective instruction-following policies in reinforcement learning remains challenging due to the reliance on extensive human-labeled instruction datasets and the difficulty of learning from sparse rewards. In this paper, we propose a novel approach that leverages the capabilities of large language models (LLMs) to automatically generate open-ended instructions retrospectively from previously collected agent trajectories. Our core idea is to employ LLMs to relabel unsuccessful trajectories by identifying meaningful subtasks the agent has implicitly accomplished, thereby enriching the agent's training data and substantially alleviating reliance on human annotations. Through this open-ended instruction relabeling, we efficiently learn a unified instruction-following policy capable of handling diverse tasks within a single policy. We empirically evaluate our proposed method in the challenging Craftax environment, demonstrating clear improvements in sample efficiency, instruction coverage, and overall policy performance compared to state-of-the-art baselines. Our results highlight the effectiveness of utilizing LLM-guided open-ended instruction relabeling to enhance instruction-following reinforcement learning.

QHackBench: Benchmarking Large Language Models for Quantum Code Generation Using PennyLane Hackathon Challenges

Authors:Abdul Basit, Minghao Shao, Haider Asif, Nouhaila Innan, Muhammad Kashif, Alberto Marchisio, Muhammad Shafique
Date:2025-06-24 20:54:56

Recent advances in Large Language Models (LLMs) have demonstrated strong potential in code generation, yet their effectiveness in quantum computing remains underexplored. This paper benchmarks LLMs for PennyLane-based quantum code generation using real-world challenges from the Quantum Hackathon (QHack). We introduce QHackBench, a novel benchmark dataset derived from QHack competitions, and evaluate model performance under vanilla prompting and Retrieval-Augmented Generation (RAG). Our structured evaluation framework assesses functional correctness, syntactic validity, and execution success across varying challenge difficulties. Results indicate that RAG-enhanced models, supplemented with an augmented PennyLane dataset, approximately generate similar results as the standard prompting, particularly in complex quantum algorithms. Additionally, we introduce a multi-agent evaluation pipeline that iteratively refines incorrect solutions, further enhancing execution success rates. To foster further research, we commit to publicly releasing QHackBench, along with our evaluation framework and experimental results, enabling continued advancements in AI-assisted quantum programming.

Prover Agent: An Agent-based Framework for Formal Mathematical Proofs

Authors:Kaito Baba, Chaoran Liu, Shuhei Kurita, Akiyoshi Sannai
Date:2025-06-24 18:01:52

We present Prover Agent, a novel AI agent for automated theorem proving that integrates large language models (LLMs) with a formal proof assistant, Lean. Prover Agent coordinates an informal reasoning LLM, a formal prover model, and feedback from Lean while also generating auxiliary lemmas to assist in discovering the overall proof strategy. It achieves an 86.1% success rate on the MiniF2F benchmark, establishing a new state-of-the-art among methods using small language models (SLMs) with a much lower sample budget than previous approaches. We also present case studies illustrating how these generated lemmas contribute to solving challenging problems.

JoyAgents-R1: Joint Evolution Dynamics for Versatile Multi-LLM Agents with Reinforcement Learning

Authors:Ai Han, Junxing Hu, Pu Wei, Zhiqian Zhang, Yuhang Guo, Jiawei Lu, Zicheng Zhang
Date:2025-06-24 17:59:31

Multi-agent reinforcement learning (MARL) has emerged as a prominent paradigm for increasingly complex tasks. However, joint evolution across heterogeneous agents remains challenging due to cooperative inefficiency and training instability. In this paper, we propose the joint evolution dynamics for MARL called JoyAgents-R1, which first applies Group Relative Policy Optimization (GRPO) to the joint training of heterogeneous multi-agents. By iteratively refining agents' large language models (LLMs) and memories, the method achieves holistic equilibrium with optimal decision-making and memory capabilities. Specifically, JoyAgents-R1 first implements node-wise Monte Carlo sampling on the behavior of each agent across entire reasoning trajectories to enhance GRPO sampling efficiency while maintaining policy diversity. Then, our marginal benefit-driven selection strategy identifies top-$K$ sampling groups with maximal reward fluctuations, enabling targeted agent model updates that improve training stability and maximize joint benefits through cost-effective parameter adjustments. Meanwhile, JoyAgents-R1 introduces an adaptive memory evolution mechanism that repurposes GRPO rewards as cost-free supervisory signals to eliminate repetitive reasoning and accelerate convergence. Experiments across general and domain-specific scenarios demonstrate that JoyAgents-R1 achieves performance comparable to that of larger LLMs while built on smaller open-source models.

MAM: Modular Multi-Agent Framework for Multi-Modal Medical Diagnosis via Role-Specialized Collaboration

Authors:Yucheng Zhou, Lingran Song, Jianbing Shen
Date:2025-06-24 17:52:43

Recent advancements in medical Large Language Models (LLMs) have showcased their powerful reasoning and diagnostic capabilities. Despite their success, current unified multimodal medical LLMs face limitations in knowledge update costs, comprehensiveness, and flexibility. To address these challenges, we introduce the Modular Multi-Agent Framework for Multi-Modal Medical Diagnosis (MAM). Inspired by our empirical findings highlighting the benefits of role assignment and diagnostic discernment in LLMs, MAM decomposes the medical diagnostic process into specialized roles: a General Practitioner, Specialist Team, Radiologist, Medical Assistant, and Director, each embodied by an LLM-based agent. This modular and collaborative framework enables efficient knowledge updates and leverages existing medical LLMs and knowledge bases. Extensive experimental evaluations conducted on a wide range of publicly accessible multimodal medical datasets, incorporating text, image, audio, and video modalities, demonstrate that MAM consistently surpasses the performance of modality-specific LLMs. Notably, MAM achieves significant performance improvements ranging from 18% to 365% compared to baseline models. Our code is released at https://github.com/yczhou001/MAM.

LLM-Based Social Simulations Require a Boundary

Authors:Zengqing Wu, Run Peng, Takayuki Ito, Chuan Xiao
Date:2025-06-24 17:14:47

This position paper argues that large language model (LLM)-based social simulations should establish clear boundaries to meaningfully contribute to social science research. While LLMs offer promising capabilities for modeling human-like agents compared to traditional agent-based modeling, they face fundamental limitations that constrain their reliability for social pattern discovery. The core issue lies in LLMs' tendency towards an ``average persona'' that lacks sufficient behavioral heterogeneity, a critical requirement for simulating complex social dynamics. We examine three key boundary problems: alignment (simulated behaviors matching real-world patterns), consistency (maintaining coherent agent behavior over time), and robustness (reproducibility under varying conditions). We propose heuristic boundaries for determining when LLM-based simulations can reliably advance social science understanding. We believe that these simulations are more valuable when focusing on (1) collective patterns rather than individual trajectories, (2) agent behaviors aligning with real population averages despite limited variance, and (3) proper validation methods available for testing simulation robustness. We provide a practical checklist to guide researchers in determining the appropriate scope and claims for LLM-based social simulations.

SAGE: Strategy-Adaptive Generation Engine for Query Rewriting

Authors:Teng Wang, Hailei Gong, Changwang Zhang, Jun Wang
Date:2025-06-24 16:50:51

Query rewriting is pivotal for enhancing dense retrieval, yet current methods demand large-scale supervised data or suffer from inefficient reinforcement learning (RL) exploration. In this work, we first establish that guiding Large Language Models (LLMs) with a concise set of expert-crafted strategies, such as semantic expansion and entity disambiguation, substantially improves retrieval effectiveness on challenging benchmarks, including HotpotQA, FEVER, NFCorpus, and SciFact. Building on this insight, we introduce the Strategy-Adaptive Generation Engine (SAGE), which operationalizes these strategies in an RL framework. SAGE introduces two novel reward shaping mechanisms-Strategic Credit Shaping (SCS) and Contrastive Reward Shaping (CRS)-to deliver more informative learning signals. This strategy-guided approach not only achieves new state-of-the-art NDCG@10 results, but also uncovers a compelling emergent behavior: the agent learns to select optimal strategies, reduces unnecessary exploration, and generates concise rewrites, lowering inference cost without sacrificing performance. Our findings demonstrate that strategy-guided RL, enhanced with nuanced reward shaping, offers a scalable, efficient, and more interpretable paradigm for developing the next generation of robust information retrieval systems.

A Survey of Multi-sensor Fusion Perception for Embodied AI: Background, Methods, Challenges and Prospects

Authors:Shulan Ruan, Rongwei Wang, Xuchen Shen, Huijie Liu, Baihui Xiao, Jun Shi, Kun Zhang, Zhenya Huang, Yu Liu, Enhong Chen, You He
Date:2025-06-24 16:34:56

Multi-sensor fusion perception (MSFP) is a key technology for embodied AI, which can serve a variety of downstream tasks (e.g., 3D object detection and semantic segmentation) and application scenarios (e.g., autonomous driving and swarm robotics). Recently, impressive achievements on AI-based MSFP methods have been reviewed in relevant surveys. However, we observe that the existing surveys have some limitations after a rigorous and detailed investigation. For one thing, most surveys are oriented to a single task or research field, such as 3D object detection or autonomous driving. Therefore, researchers in other related tasks often find it difficult to benefit directly. For another, most surveys only introduce MSFP from a single perspective of multi-modal fusion, while lacking consideration of the diversity of MSFP methods, such as multi-view fusion and time-series fusion. To this end, in this paper, we hope to organize MSFP research from a task-agnostic perspective, where methods are reported from various technical views. Specifically, we first introduce the background of MSFP. Next, we review multi-modal and multi-agent fusion methods. A step further, time-series fusion methods are analyzed. In the era of LLM, we also investigate multimodal LLM fusion methods. Finally, we discuss open challenges and future directions for MSFP. We hope this survey can help researchers understand the important progress in MSFP and provide possible insights for future research.

A Survey of LLM-Driven AI Agent Communication: Protocols, Security Risks, and Defense Countermeasures

Authors:Dezhang Kong, Shi Lin, Zhenhua Xu, Zhebo Wang, Minghao Li, Yufeng Li, Yilun Zhang, Zeyang Sha, Yuyuan Li, Changting Lin, Xun Wang, Xuan Liu, Muhammad Khurram Khan, Ningyu Zhang, Chaochao Chen, Meng Han
Date:2025-06-24 14:44:28

In recent years, Large-Language-Model-driven AI agents have exhibited unprecedented intelligence, flexibility, and adaptability, and are rapidly changing human production and lifestyle. Nowadays, agents are undergoing a new round of evolution. They no longer act as an isolated island like LLMs. Instead, they start to communicate with diverse external entities, such as other agents and tools, to collectively perform more complex tasks. Under this trend, agent communication is regarded as a foundational pillar of the future AI ecosystem, and many organizations intensively begin to design related communication protocols (e.g., Anthropic's MCP and Google's A2A) within the recent few months. However, this new field exposes significant security hazard, which can cause severe damage to real-world scenarios. To help researchers to quickly figure out this promising topic and benefit the future agent communication development, this paper presents a comprehensive survey of agent communication security. More precisely, we first present a clear definition of agent communication and categorize the entire lifecyle of agent communication into three stages: user-agent interaction, agent-agent communication, and agent-environment communication. Next, for each communication phase, we dissect related protocols and analyze its security risks according to the communication characteristics. Then, we summarize and outlook on the possible defense countermeasures for each risk. Finally, we discuss open issues and future directions in this promising research field.

Adaptive Domain Modeling with Language Models: A Multi-Agent Approach to Task Planning

Authors:Harisankar Babu, Philipp Schillinger, Tamim Asfour
Date:2025-06-24 13:02:06

We introduce TAPAS (Task-based Adaptation and Planning using AgentS), a multi-agent framework that integrates Large Language Models (LLMs) with symbolic planning to solve complex tasks without the need for manually defined environment models. TAPAS employs specialized LLM-based agents that collaboratively generate and adapt domain models, initial states, and goal specifications as needed using structured tool-calling mechanisms. Through this tool-based interaction, downstream agents can request modifications from upstream agents, enabling adaptation to novel attributes and constraints without manual domain redefinition. A ReAct (Reason+Act)-style execution agent, coupled with natural language plan translation, bridges the gap between dynamically generated plans and real-world robot capabilities. TAPAS demonstrates strong performance in benchmark planning domains and in the VirtualHome simulated real-world environment.

KnowMap: Efficient Knowledge-Driven Task Adaptation for LLMs

Authors:Kelin Fu, Kaigui Bian
Date:2025-06-24 11:30:38

While Large Language Models (LLMs) possess significant capabilities in open-world agent tasks, they also face challenges in rapidly adapting to new, specialized tasks due to their reliance on static pre-trained knowledge. Traditional methods such as fine-tuning are often costly, data-intensive, and may lead to "catastrophic forgetting." Therefore, we present KnowMap, a novel approach that dynamically constructs a knowledge base from environmental and experiential data. KnowMap fine-tunes a small knowledge-embedding model to equip a larger LLM with valuable task-specific knowledge. Our experiments on the ScienceWorld benchmark demonstrate 17.71% improvement for the performance of gpt-4-turbo model. KnowMap not only provides an efficient and effective means for LLM task-adapting, but also highlights how integrating environmental and experiential knowledge can enhance LLMs' reasoning capabilities.

MATE: LLM-Powered Multi-Agent Translation Environment for Accessibility Applications

Authors:Aleksandr Algazinov, Matt Laing, Paul Laban
Date:2025-06-24 10:40:23

Accessibility remains a critical concern in today's society, as many technologies are not developed to support the full range of user needs. Existing multi-agent systems (MAS) often cannot provide comprehensive assistance for users in need due to the lack of customization stemming from closed-source designs. Consequently, individuals with disabilities frequently encounter significant barriers when attempting to interact with digital environments. We introduce MATE, a multimodal accessibility MAS, which performs the modality conversions based on the user's needs. The system is useful for assisting people with disabilities by ensuring that data will be converted to an understandable format. For instance, if the user cannot see well and receives an image, the system converts this image to its audio description. MATE can be applied to a wide range of domains, industries, and areas, such as healthcare, and can become a useful assistant for various groups of users. The system supports multiple types of models, ranging from LLM API calling to using custom machine learning (ML) classifiers. This flexibility ensures that the system can be adapted to various needs and is compatible with a wide variety of hardware. Since the system is expected to run locally, it ensures the privacy and security of sensitive information. In addition, the framework can be effectively integrated with institutional technologies (e.g., digital healthcare service) for real-time user assistance. Furthermore, we introduce ModCon-Task-Identifier, a model that is capable of extracting the precise modality conversion task from the user input. Numerous experiments show that ModCon-Task-Identifier consistently outperforms other LLMs and statistical models on our custom data. Our code and data are publicly available at https://github.com/AlgazinovAleksandr/Multi-Agent-MATE.

NaviAgent: Bilevel Planning on Tool Dependency Graphs for Function Calling

Authors:Yan Jiang, Hao Zhou, LiZhong GU, Ai Han, TianLong Li
Date:2025-06-24 10:39:07

LLMs' reliance on static knowledge and fragile tool invocation severely hinders the orchestration of complex, heterogeneous toolchains, particularly at large scales. Existing methods typically use rigid single-path execution, resulting in poor error recovery and exponentially growing search spaces. We introduce NaviAgent, a graph-navigated bilevel planning architecture for robust function calling, comprising a Multi-Path Decider and Graph-Encoded Navigator. As an LLM-powered agent, the Multi-Path Decider defines a four-dimensional decision space and continuously perceives environmental states, dynamically selecting the optimal action to fully cover all tool invocation scenarios. The Graph-Encoded Navigator constructs a Tool Dependency Heterogeneous Graph (TDHG), where node embeddings explicitly fuse API schema structure with historical invocation behavior. It also integrates a novel heuristic search strategy that guides the Decider toward efficient and highly successful toolchains, even for unseen tool combinations. Experiments show that NaviAgent consistently achieves the highest task success rate (TSR) across all foundation models and task complexities, outperforming the average baselines (ReAct, ToolLLM, {\alpha}-UMI) by 13.5%, 16.4%, and 19.0% on Qwen2.5-14B, Qwen2.5-32B, and Deepseek-V3, respectively. Its execution steps are typically within one step of the most efficient baseline, ensuring a strong balance between quality and efficiency. Notably, a fine-tuned Qwen2.5-14B model achieves a TSR of 49.5%, surpassing the much larger 32B model (44.9%) under our architecture. Incorporating the Graph-Encoded Navigator further boosts TSR by an average of 2.4 points, with gains up over 9 points on complex tasks for larger models (Deepseek-V3 and GPT-4o), highlighting its essential role in toolchain orchestration.