The construction industry is characterized by both high physical and psychological risks, yet supports of mental health remain limited. While advancements in artificial intelligence (AI), particularly large language models (LLMs), offer promising solutions, their potential in construction remains largely underexplored. To bridge this gap, we developed a conversational multi-agent system that addresses industry-specific challenges through an AI-driven approach integrated with domain knowledge. In parallel, it fulfills construction workers' basic psychological needs by enabling interactions with multiple agents, each has a distinct persona. This approach ensures that workers receive both practical problem-solving support and social engagement, ultimately contributing to their overall well-being. We evaluate its usability and effectiveness through a within-subjects user study with 12 participants. The results show that our system significantly outperforms the single-agent baseline, achieving improvements of 18% in usability, 40% in self-determination, 60% in social presence, and 60% in trust. These findings highlight the promise of LLM-driven AI systems in providing domain-specific support for construction workers.
While Large Language Models (LLMs) have demonstrated significant advancements in reasoning and agent-based problem-solving, current evaluation methodologies fail to adequately assess their capabilities: existing benchmarks either rely on closed-ended questions prone to saturation and memorization, or subjective comparisons that lack consistency and rigor. In this work, we introduce HeuriGym, an agentic framework designed for evaluating heuristic algorithms generated by LLMs for combinatorial optimization problems, characterized by clearly defined objectives and expansive solution spaces. HeuriGym empowers LLMs to propose heuristics, receive evaluative feedback via code execution, and iteratively refine their solutions. We evaluate nine state-of-the-art models on nine problems across domains such as computer systems, logistics, and biology, exposing persistent limitations in tool use, planning, and adaptive reasoning. To quantify performance, we propose the Quality-Yield Index (QYI), a metric that captures both solution pass rate and quality. Even top models like GPT-o4-mini-high and Gemini-2.5-Pro attain QYI scores of only 0.6, well below the expert baseline of 1. Our open-source benchmark aims to guide the development of LLMs toward more effective and realistic problem-solving in scientific and engineering domains.
In dynamic environments, the rapid obsolescence of pre-existing environmental knowledge creates a gap between an agent's internal model and the evolving reality of its operational context. This disparity between prior and updated environmental valuations fundamentally limits the effectiveness of autonomous decision-making. To bridge this gap, the contextual bias of human domain stakeholders, who naturally accumulate insights through direct, real-time observation, becomes indispensable. However, translating their nuanced, and context-rich input into actionable intelligence for autonomous systems remains an open challenge. To address this, we propose LUCIFER (Language Understanding and Context-Infused Framework for Exploration and Behavior Refinement), a domain-agnostic framework that integrates a hierarchical decision-making architecture with reinforcement learning (RL) and large language models (LLMs) into a unified system. This architecture mirrors how humans decompose complex tasks, enabling a high-level planner to coordinate specialised sub-agents, each focused on distinct objectives and temporally interdependent actions. Unlike traditional applications where LLMs are limited to single role, LUCIFER integrates them in two synergistic roles: as context extractors, structuring verbal stakeholder input into domain-aware representations that influence decision-making through an attention space mechanism aligning LLM-derived insights with the agent's learning process, and as zero-shot exploration facilitators guiding the agent's action selection process during exploration. We benchmark various LLMs in both roles and demonstrate that LUCIFER improves exploration efficiency and decision quality, outperforming flat, goal-conditioned policies. Our findings show the potential of context-driven decision-making, where autonomous systems leverage human contextual knowledge for operational success.
Query rewrite transforms SQL queries into semantically equivalent forms that run more efficiently. Existing approaches mainly rely on predefined rewrite rules, but they handle a limited subset of queries and can cause performance regressions. This limitation stems from three challenges of rule-based query rewrite: (1) it is hard to discover and verify new rules, (2) fixed rewrite rules do not generalize to new query patterns, and (3) some rewrite techniques cannot be expressed as fixed rules. Motivated by the fact that human experts exhibit significantly better rewrite ability but suffer from scalability, and Large Language Models (LLMs) have demonstrated nearly human-level semantic and reasoning abilities, we propose a new approach of using LLMs to rewrite SQL queries beyond rules. Due to the hallucination problems in LLMs, directly applying LLMs often leads to nonequivalent and suboptimal queries. To address this issue, we propose QUITE (query rewrite), a training-free and feedback-aware system based on LLM agents that rewrites SQL queries into semantically equivalent forms with significantly better performance, covering a broader range of query patterns and rewrite strategies compared to rule-based methods. Firstly, we design a multi-agent framework controlled by a finite state machine (FSM) to equip LLMs with the ability to use external tools and enhance the rewrite process with real-time database feedback. Secondly, we develop a rewrite middleware to enhance the ability of LLMs to generate optimized query equivalents. Finally, we employ a novel hint injection technique to improve execution plans for rewritten queries. Extensive experiments show that QUITE reduces query execution time by up to 35.8% over state-of-the-art approaches and produces 24.1% more rewrites than prior methods, covering query cases that earlier systems did not handle.
(M)LLM-powered computer use agents (CUA) are emerging as a transformative technique to automate human-computer interaction. However, existing CUA benchmarks predominantly target GUI agents, whose evaluation methods are susceptible to UI changes and ignore function interactions exposed by application APIs, e.g., Model Context Protocol (MCP). To this end, we propose MCPWorld, the first automatic CUA testbed for API, GUI, and API-GUI hybrid agents. A key principle of MCPWorld is the use of "white-box apps", i.e., those with source code availability and can be revised/re-compiled as needed (e.g., adding MCP support), with two notable advantages: (1) It greatly broadens the design space of CUA, such as what and how the app features to be exposed/extracted as CUA-callable APIs. (2) It allows MCPWorld to programmatically verify task completion by directly monitoring application behavior through techniques like dynamic code instrumentation, offering robust, accurate CUA evaluation decoupled from specific agent implementations or UI states. Currently, MCPWorld includes 201 well curated and annotated user tasks, covering diversified use cases and difficulty levels. MCPWorld is also fully containerized with GPU acceleration support for flexible adoption on different OS/hardware environments. Our preliminary experiments, using a representative LLM-powered CUA framework, achieve 75.12% task completion accuracy, simultaneously providing initial evidence on the practical effectiveness of agent automation leveraging MCP. Overall, we anticipate MCPWorld to facilitate and standardize the benchmarking of next-generation computer use agents that can leverage rich external tools. Our code and dataset are publicly available at https://github.com/SAAgent/MCPWorld.
Large language models (LLMs) have advanced rapidly from conversational problem solving to addressing real-world tasks involving tool use, such as software engineering (SWE). Recent LLM-powered toolkits, such as OpenAI Codex and Cursor, have offered end-to-end automation of the software development process. However, building effective SWE agents remains challenging due to the lack of high-quality training data and effective test cases. To address this issue, we present SWE-Dev, an SWE agent built upon open-source LLMs. First, we develop a robust pipeline to synthesize test cases for patch evaluation. Second, we scale up agent trajectories to construct the training data for building SWE-Dev. Experiments on the SWE-bench-Verified benchmark show that the SWE-Dev models can achieve top performance among all open SWE agents. Specifically, the success rates of the SWE-Dev 7B and 32B parameter models reach 23.4% and 36.6%, respectively, outperforming state-of-the-art open-source models. All code, models, and datasets are publicly available at https://github.com/THUDM/SWE-Dev.
The dual use nature of Large Language Models (LLMs) presents a growing challenge in cybersecurity. While LLM enhances automation and reasoning for defenders, they also introduce new risks, particularly their potential to be misused for generating evasive, AI crafted malware. Despite this emerging threat, the research community currently lacks controlled and extensible tools that can simulate such behavior for testing and defense preparation. We present MalGEN, a multi agent framework that simulates coordinated adversarial behavior to generate diverse, activity driven malware samples. The agents work collaboratively to emulate attacker workflows, including payload planning, capability selection, and evasion strategies, within a controlled environment built for ethical and defensive research. Using MalGEN, we synthesized ten novel malware samples and evaluated them against leading antivirus and behavioral detection engines. Several samples exhibited stealthy and evasive characteristics that bypassed current defenses, validating MalGEN's ability to model sophisticated and new threats. By transforming the threat of LLM misuse into an opportunity for proactive defense, MalGEN offers a valuable framework for evaluating and strengthening cybersecurity systems. The framework addresses data scarcity, enables rigorous testing, and supports the development of resilient and future ready detection strategies.
Despite the popularity of the large language models (LLMs), their application to machine translation is relatively underexplored, especially in context-aware settings. This work presents a literature review of context-aware translation with LLMs. The existing works utilise prompting and fine-tuning approaches, with few focusing on automatic post-editing and creating translation agents for context-aware machine translation. We observed that the commercial LLMs (such as ChatGPT and Tower LLM) achieved better results than the open-source LLMs (such as Llama and Bloom LLMs), and prompt-based approaches serve as good baselines to assess the quality of translations. Finally, we present some interesting future directions to explore.
Recent advances in large language models (LLMs) and vision-language models (VLMs) have enabled powerful autonomous agents capable of complex reasoning and multi-modal tool use. Despite their growing capabilities, today's agent frameworks remain fragile, lacking principled mechanisms for secure information flow, reliability, and multi-agent coordination. In this work, we introduce SAFEFLOW, a new protocol-level framework for building trustworthy LLM/VLM-based agents. SAFEFLOW enforces fine-grained information flow control (IFC), precisely tracking provenance, integrity, and confidentiality of all the data exchanged between agents, tools, users, and environments. By constraining LLM reasoning to respect these security labels, SAFEFLOW prevents untrusted or adversarial inputs from contaminating high-integrity decisions. To ensure robustness in concurrent multi-agent settings, SAFEFLOW introduces transactional execution, conflict resolution, and secure scheduling over shared state, preserving global consistency across agents. We further introduce mechanisms, including write-ahead logging, rollback, and secure caches, that further enhance resilience against runtime errors and policy violations. To validate the performances, we built SAFEFLOWBENCH, a comprehensive benchmark suite designed to evaluate agent reliability under adversarial, noisy, and concurrent operational conditions. Extensive experiments demonstrate that agents built with SAFEFLOW maintain impressive task performance and security guarantees even in hostile environments, substantially outperforming state-of-the-art. Together, SAFEFLOW and SAFEFLOWBENCH lay the groundwork for principled, robust, and secure agent ecosystems, advancing the frontier of reliable autonomy.
Large language models (LLMs) have recently demonstrated promising capabilities in chemistry tasks while still facing challenges due to outdated pretraining knowledge and the difficulty of incorporating specialized chemical expertise. To address these issues, we propose an LLM-based agent that synergistically integrates 137 external chemical tools created ranging from basic information retrieval to complex reaction predictions, and a dataset curation pipeline to generate the dataset ChemToolBench that facilitates both effective tool selection and precise parameter filling during fine-tuning and evaluation. We introduce a Hierarchical Evolutionary Monte Carlo Tree Search (HE-MCTS) framework, enabling independent optimization of tool planning and execution. By leveraging self-generated data, our approach supports step-level fine-tuning (FT) of the policy model and training task-adaptive PRM and ORM that surpass GPT-4o. Experimental evaluations demonstrate that our approach significantly improves performance in Chemistry QA and discovery tasks, offering a robust solution to integrate specialized tools with LLMs for advanced chemical applications. All datasets and code are available at https://github.com/AI4Chem/ChemistryAgent .
LLM agents are increasingly deployed to automate real-world tasks by invoking APIs through natural language instructions. While powerful, they often suffer from misinterpretation of user intent, leading to the agent's actions that diverge from the user's intended goal, especially as external toolkits evolve. Traditional software testing assumes structured inputs and thus falls short in handling the ambiguity of natural language. We introduce IntenTest, an API-centric stress testing framework that systematically uncovers intent integrity violations in LLM agents. Unlike prior work focused on fixed benchmarks or adversarial inputs, IntenTest generates realistic tasks based on toolkits' documentation and applies targeted mutations to expose subtle agent errors while preserving user intent. To guide testing, we propose semantic partitioning, which organizes natural language tasks into meaningful categories based on toolkit API parameters and their equivalence classes. Within each partition, seed tasks are mutated and ranked by a lightweight predictor that estimates the likelihood of triggering agent errors. To enhance efficiency, IntenTest maintains a datatype-aware strategy memory that retrieves and adapts effective mutation patterns from past cases. Experiments on 80 toolkit APIs demonstrate that IntenTest effectively uncovers intent integrity violations, significantly outperforming baselines in both error-exposing rate and query efficiency. Moreover, IntenTest generalizes well to stronger target models using smaller LLMs for test generation, and adapts to evolving APIs across domains.
Recent advances in agentic and physical artificial intelligence (AI) have largely focused on ground-based platforms such as humanoid and wheeled robots, leaving aerial robots relatively underexplored. Meanwhile, state-of-the-art unmanned aerial vehicle (UAV) multimodal vision-language systems typically rely on closed-source models accessible only to well-resourced organizations. To democratize natural language control of autonomous drones, we present an open-source agentic framework that integrates PX4-based flight control, Robot Operating System 2 (ROS 2) middleware, and locally hosted models using Ollama. We evaluate performance both in simulation and on a custom quadcopter platform, benchmarking four large language model (LLM) families for command generation and three vision-language model (VLM) families for scene understanding.
The integration of deep learning-based glaucoma detection with large language models (LLMs) presents an automated strategy to mitigate ophthalmologist shortages and improve clinical reporting efficiency. However, applying general LLMs to medical imaging remains challenging due to hallucinations, limited interpretability, and insufficient domain-specific medical knowledge, which can potentially reduce clinical accuracy. Although recent approaches combining imaging models with LLM reasoning have improved reporting, they typically rely on a single generalist agent, restricting their capacity to emulate the diverse and complex reasoning found in multidisciplinary medical teams. To address these limitations, we propose MedChat, a multi-agent diagnostic framework and platform that combines specialized vision models with multiple role-specific LLM agents, all coordinated by a director agent. This design enhances reliability, reduces hallucination risk, and enables interactive diagnostic reporting through an interface tailored for clinical review and educational use. Code available at https://github.com/Purdue-M2/MedChat.
Large language model (LLM)-powered multi-agent systems (MAS) have demonstrated cognitive and execution capabilities that far exceed those of single LLM agents, yet their capacity for self-evolution remains hampered by underdeveloped memory architectures. Upon close inspection, we are alarmed to discover that prevailing MAS memory mechanisms (1) are overly simplistic, completely disregarding the nuanced inter-agent collaboration trajectories, and (2) lack cross-trial and agent-specific customization, in stark contrast to the expressive memory developed for single agents. To bridge this gap, we introduce G-Memory, a hierarchical, agentic memory system for MAS inspired by organizational memory theory, which manages the lengthy MAS interaction via a three-tier graph hierarchy: insight, query, and interaction graphs. Upon receiving a new user query, G-Memory performs bi-directional memory traversal to retrieve both $\textit{high-level, generalizable insights}$ that enable the system to leverage cross-trial knowledge, and $\textit{fine-grained, condensed interaction trajectories}$ that compactly encode prior collaboration experiences. Upon task execution, the entire hierarchy evolves by assimilating new collaborative trajectories, nurturing the progressive evolution of agent teams. Extensive experiments across five benchmarks, three LLM backbones, and three popular MAS frameworks demonstrate that G-Memory improves success rates in embodied action and accuracy in knowledge QA by up to $20.89\%$ and $10.12\%$, respectively, without any modifications to the original frameworks. Our codes are available at https://github.com/bingreeky/GMemory.
Large Language Models (LLMs) show strong collaborative performance in multi-agent systems with predefined roles and workflows. However, in open-ended environments lacking coordination rules, agents tend to act in self-interested ways. The central challenge in achieving coordination lies in credit assignment -- fairly evaluating each agent's contribution and designing pricing mechanisms that align their heterogeneous goals. This problem is critical as LLMs increasingly participate in complex human-AI collaborations, where fair compensation and accountability rely on effective pricing mechanisms. Inspired by how human societies address similar coordination challenges (e.g., through temporary collaborations such as employment or subcontracting), we propose a cooperative workflow, Shapley-Coop. Shapley-Coop integrates Shapley Chain-of-Thought -- leveraging marginal contributions as a principled basis for pricing -- with structured negotiation protocols for effective price matching, enabling LLM agents to coordinate through rational task-time pricing and post-task reward redistribution. This approach aligns agent incentives, fosters cooperation, and maintains autonomy. We evaluate Shapley-Coop across two multi-agent games and a software engineering simulation, demonstrating that it consistently enhances LLM agent collaboration and facilitates equitable credit assignment. These results highlight the effectiveness of Shapley-Coop's pricing mechanisms in accurately reflecting individual contributions during task execution.
Large language models (LLMs) have seen widespread success in code generation tasks for different scenarios, both everyday and professional. However current LLMs, despite producing functional code, do not prioritize security and may generate code with exploitable vulnerabilities. In this work, we propose techniques for generating code that is more likely to be secure and introduce SCGAgent, a proactive secure coding agent that implements our techniques. We use security coding guidelines that articulate safe programming practices, combined with LLM-generated unit tests to preserve functional correctness. In our evaluation, we find that SCGAgent is able to preserve nearly 98% of the functionality of the base Sonnet-3.7 LLM while achieving an approximately 25% improvement in security. Moreover, SCGAgent is able to match or best the performance of sophisticated reasoning LLMs using a non-reasoning model and an agentic workflow.
Large language models (LLMs) exhibit remarkable capabilities in question answering and reasoning thanks to their extensive parametric memory. However, their knowledge is inherently limited by the scope of their pre-training data, while real-world information evolves continuously. Updating this knowledge typically requires costly and brittle re-training, or in-context learning (ICL), which becomes impractical at scale given the volume and volatility of modern information. Motivated by these limitations, we investigate how LLMs perform when exposed to temporal text corpora, or documents that reflect evolving knowledge over time, such as sports biographies where facts like a player's "current team" change year by year. To this end, we introduce two new benchmarks: Temporal Wiki, which captures factual drift across historical Wikipedia snapshots, and Unified Clark, which aggregates timestamped news articles to simulate real-world information accumulation. Our analysis reveals that LLMs often struggle to reconcile conflicting or outdated facts and can be misled when multiple versions of a fact appear in context. To address these issues, we propose a lightweight, agentic framework that incrementally builds a structured, external memory from source documents without requiring re-training. This knowledge organization strategy enables models to retrieve and reason over temporally filtered, relevant information at inference time. Empirically, our method outperforms ICL and RAG baselines across both benchmarks, especially on questions requiring more complex reasoning or integration of conflicting facts.
Large language models (LLMs) possess extensive knowledge bases and strong reasoning capabilities, making them promising tools for complex, multi-agent planning in embodied environments. However, despite LLMs' advanced abilities and the sophisticated modular design of agentic methods, existing LLM-based planning algorithms remain limited by weak adaptation capabilities to multi-agent embodied scenarios. We address this limitation by introducing a framework that enables LLM agents to learn and evolve both before and during test time, equipping them with environment-relevant knowledge for better planning and enhanced communication for improved cooperation. Inspired by centralized training with decentralized execution in multi-agent reinforcement learning, we propose a \textit{Learn as Individuals, Evolve as a Team (LIET)} paradigm for multi-agent LLMs adaptation. At the individual level, LLM agents learn a local utility function from exploratory datasets to better comprehend the embodied environment, which is then queried during test time to support informed decision-making. At the team level, LLM agents collaboratively and iteratively maintain and update a shared cooperation knowledge list based on new experiences, using it to guide more effective communication. By combining individual learning with team evolution, LIET enables comprehensive and flexible adaptation for LLM agents. Our experiments on Communicative Watch-And-Help and ThreeD-World Multi-Agent Transport benchmarks demonstrate that LIET, instantiated with both LLaMA and GPT-4o, outperforms existing baselines and exhibits strong cooperative planning abilities.
In the realm of embodied intelligence, the evolution of large language models (LLMs) has markedly enhanced agent decision making. Consequently, researchers have begun exploring agent performance in dynamically changing high-risk scenarios, i.e., fire, flood, and wind scenarios in the HAZARD benchmark. Under these extreme conditions, the delay in decision making emerges as a crucial yet insufficiently studied issue. We propose a Time Conversion Mechanism (TCM) that translates inference delays in decision-making into equivalent simulation frames, thus aligning cognitive and physical costs under a single FPS-based metric. By extending HAZARD with Respond Latency (RL) and Latency-to-Action Ratio (LAR), we deliver a fully latency-aware evaluation protocol. Moreover, we present the Rapid-Reflex Async-Reflect Agent (RRARA), which couples a lightweight LLM-guided feedback module with a rule-based agent to enable immediate reactive behaviors and asynchronous reflective refinements in situ. Experiments on HAZARD show that RRARA substantially outperforms existing baselines in latency-sensitive scenarios.
Existing computer-use agents primarily focus on general-purpose desktop automation tasks, with limited exploration of their application in highly specialized domains. In particular, the 3D building modeling process in the Architecture, Engineering, and Construction (AEC) sector involves open-ended design tasks and complex interaction patterns within Building Information Modeling (BIM) authoring software, which has yet to be thoroughly addressed by current studies. In this paper, we propose BIMgent, an agentic framework powered by multimodal large language models (LLMs), designed to enable autonomous building model authoring via graphical user interface (GUI) operations. BIMgent automates the architectural building modeling process, including multimodal input for conceptual design, planning of software-specific workflows, and efficient execution of the authoring GUI actions. We evaluate BIMgent on real-world building modeling tasks, including both text-based conceptual design generation and reconstruction from existing building design. The design quality achieved by BIMgent was found to be reasonable. Its operations achieved a 32% success rate, whereas all baseline models failed to complete the tasks (0% success rate). Results demonstrate that BIMgent effectively reduces manual workload while preserving design intent, highlighting its potential for practical deployment in real-world architectural modeling scenarios.
Web-use agents are rapidly being deployed to automate complex web tasks, operating with extensive browser capabilities including multi-tab navigation, DOM manipulation, JavaScript execution and authenticated session access. However, these powerful capabilities create a critical and previously unexplored attack surface. This paper demonstrates how attackers can exploit web-use agents' high-privilege capabilities by embedding malicious content in web pages such as comments, reviews, or advertisements that agents encounter during legitimate browsing tasks. In addition, we introduce the task-aligned injection technique that frame malicious commands as helpful task guidance rather than obvious attacks. This technique exploiting fundamental limitations in LLMs' contextual reasoning: agents struggle in maintaining coherent contextual awareness and fail to detect when seemingly helpful web content contains steering attempts that deviate from their original task goal. Through systematic evaluation of four popular agents (OpenAI Operator, Browser Use, Do Browser, OpenOperator), we demonstrate nine payload types that compromise confidentiality, integrity, and availability, including unauthorized camera activation, user impersonation, local file exfiltration, password leakage, and denial of service, with validation across multiple LLMs achieving success rates of 80%-100%. These payloads succeed across agents with built-in safety mechanisms, requiring only the ability to post content on public websites, creating unprecedented risks given the ease of exploitation combined with agents' high-privilege access. To address this attack, we propose comprehensive mitigation strategies including oversight mechanisms, execution constraints, and task-aware reasoning techniques, providing practical directions for secure development and deployment.
Retrieval-Augmented Generation (RAG) systems require corpora that are both structurally clean and semantically coherent. BRIGHT is a recent and influential benchmark designed to evaluate complex multi-hop retrieval across diverse, high-reasoning domains. However, its practical effectiveness is limited by common web-crawled artifacts - such as content redundancy and semantic discontinuity - that impair retrieval accuracy and downstream reasoning. Notably, we find that such issues are concentrated in seven StackExchange-derived subdomains, while other domains (e.g., Coding and Theorem-based content) remain relatively clean. In this study, we present MARCUS, a multi-agent pipeline that leverages large language models (LLMs) to systematically clean and re-chunk BRIGHT into a higher-quality corpus: BRIGHT-Plus. MARCUS applies dedicated agents for structural noise removal and semantic segmentation, preserving answer-bearing spans while improving contextual integrity. Experimental evaluations demonstrate that BRIGHT-Plus yields consistent and significant improvements in both retrieval accuracy and multi-hop reasoning across a diverse set of retrievers. We release both the BRIGHT-Plus corpus and the MARCUS pipeline to support future research on robust, reasoning-centric retrieval.
Large language models (LLMs) have shown strong performance across natural language reasoning tasks, yet their reasoning processes remain brittle and difficult to interpret. Prompting techniques like Chain-of-Thought (CoT) enhance reliability by eliciting intermediate reasoning steps or aggregating multiple outputs. However, they lack mechanisms for enforcing logical structure and assessing internal coherence. We introduce Theorem-of-Thought (ToTh), a novel framework that models reasoning as collaboration among three parallel agents, each simulating a distinct mode of inference: abductive, deductive, and inductive. Each agent produces a reasoning trace, which is structured into a formal reasoning graph. To evaluate consistency, we apply Bayesian belief propagation guided by natural language inference (NLI), assigning confidence scores to each step. The most coherent graph is selected to derive the final answer. Experiments on symbolic (WebOfLies) and numerical (MultiArith) reasoning benchmarks show that ToTh consistently outperforms CoT, Self-Consistency, and CoT-Decoding across multiple LLMs, while producing interpretable and logically grounded reasoning chains. Our findings suggest a promising direction for building more robust and cognitively inspired LLM reasoning. The implementation is available at https://github.com/KurbanIntelligenceLab/theorem-of-thought.
Accurate interatomic potentials (IAPs) are essential for modeling the potential energy surfaces (PES) that govern atomic interactions in materials. However, most existing IAPs are developed for bulk materials and struggle to accurately and efficiently capture the diverse chemical environment of two-dimensional (2D) materials. This limitation poses a significant barrier to the large-scale design and simulation of emerging 2D systems. To address this challenge, we present a universal interatomic potential tailored for 2D materials. Our model is trained on a dataset comprising 327,062 structure-energy-force-stress mappings derived from 20,114 2D materials, spanning 89 chemical elements. The results show high predictive accuracy, with mean absolute errors of 6 meV/atom for energies, 80 meV/\AA for atomic forces, and 0.067 GPa for stress tensors. It demonstrates broad applicability across a range of atomistic tasks, including structural relaxation, lattice dynamics, molecular dynamics, material discovery, and so on. To further enhance usability and accessibility, we introduce an intelligent agent powered by a large language model (LLM), enabling natural language interaction for 2D materials property simulations. Our work provides not only a precise and universal IAP for 2D systems, but also an intelligent, user-friendly platform that enables high-throughput screening, property prediction, and theoretical exploration, thereby accelerating advances in 2D materials research.
Simulating society with large language models (LLMs), we argue, requires more than generating plausible behavior -- it demands cognitively grounded reasoning that is structured, revisable, and traceable. LLM-based agents are increasingly used to emulate individual and group behavior -- primarily through prompting and supervised fine-tuning. Yet they often lack internal coherence, causal reasoning, and belief traceability -- making them unreliable for analyzing how people reason, deliberate, or respond to interventions. To address this, we present a conceptual modeling paradigm, Generative Minds (GenMinds), which draws from cognitive science to support structured belief representations in generative agents. To evaluate such agents, we introduce the RECAP (REconstructing CAusal Paths) framework, a benchmark designed to assess reasoning fidelity via causal traceability, demographic grounding, and intervention consistency. These contributions advance a broader shift: from surface-level mimicry to generative agents that simulate thought -- not just language -- for social simulations.
Recent significant advances in integrating multiple Large Language Model (LLM) systems have enabled Agentic Frameworks capable of performing complex tasks autonomously, including novel scientific research. We develop and demonstrate such a framework specifically for the inverse design of photonic metamaterials. When queried with a desired optical spectrum, the Agent autonomously proposes and develops a forward deep learning model, accesses external tools via APIs for tasks like simulation and optimization, utilizes memory, and generates a final design via a deep inverse method. The framework's effectiveness is demonstrated in its ability to automate, reason, plan, and adapt. Notably, the Agentic Framework possesses internal reflection and decision flexibility, permitting highly varied and potentially novel outputs.
While large language models (LLMs) have demonstrated remarkable success on a broad range of tasks, math reasoning remains a challenging one. One of the approaches for improving math reasoning is self-correction, which designs self-improving loops to let the model correct its own mistakes. However, existing self-correction approaches treat corrections as standalone post-generation refinements, relying on extra prompt and system designs to elicit self-corrections, instead of performing real-time, spontaneous self-corrections in a single pass. To address this, we propose SPOC, a spontaneous self-correction approach that enables LLMs to generate interleaved solutions and verifications in a single inference pass, with generation dynamically terminated based on verification outcomes, thereby effectively scaling inference time compute. SPOC considers a multi-agent perspective by assigning dual roles -- solution proposer and verifier -- to the same model. We adopt a simple yet effective approach to generate synthetic data for fine-tuning, enabling the model to develop capabilities for self-verification and multi-agent collaboration. We further improve its solution proposal and verification accuracy through online reinforcement learning. Experiments on mathematical reasoning benchmarks show that SPOC significantly improves performance. Notably, SPOC boosts the accuracy of Llama-3.1-8B and 70B Instruct models, achieving gains of 8.8% and 11.6% on MATH500, 10.0% and 20.0% on AMC23, and 3.3% and 6.7% on AIME24, respectively.
Grounding language to a navigating agent's observations can leverage pretrained multimodal foundation models to match perceptions to object or event descriptions. However, previous approaches remain disconnected from environment mapping, lack the spatial precision of geometric maps, or neglect additional modality information beyond vision. To address this, we propose multimodal spatial language maps as a spatial map representation that fuses pretrained multimodal features with a 3D reconstruction of the environment. We build these maps autonomously using standard exploration. We present two instances of our maps, which are visual-language maps (VLMaps) and their extension to audio-visual-language maps (AVLMaps) obtained by adding audio information. When combined with large language models (LLMs), VLMaps can (i) translate natural language commands into open-vocabulary spatial goals (e.g., "in between the sofa and TV") directly localized in the map, and (ii) be shared across different robot embodiments to generate tailored obstacle maps on demand. Building upon the capabilities above, AVLMaps extend VLMaps by introducing a unified 3D spatial representation integrating audio, visual, and language cues through the fusion of features from pretrained multimodal foundation models. This enables robots to ground multimodal goal queries (e.g., text, images, or audio snippets) to spatial locations for navigation. Additionally, the incorporation of diverse sensory inputs significantly enhances goal disambiguation in ambiguous environments. Experiments in simulation and real-world settings demonstrate that our multimodal spatial language maps enable zero-shot spatial and multimodal goal navigation and improve recall by 50% in ambiguous scenarios. These capabilities extend to mobile robots and tabletop manipulators, supporting navigation and interaction guided by visual, audio, and spatial cues.
Large Language Models (LLMs) exhibit a notable performance ceiling on complex, multi-faceted tasks, as they often fail to integrate diverse information or adhere to multiple constraints. We posit that such limitation arises when the demands of a task exceed the LLM's effective cognitive load capacity. This interpretation draws a strong analogy to Cognitive Load Theory (CLT) in cognitive science, which explains similar performance boundaries in the human mind, and is further supported by emerging evidence that reveals LLMs have bounded working memory characteristics. Building upon this CLT-grounded understanding, we introduce CoThinker, a novel LLM-based multi-agent framework designed to mitigate cognitive overload and enhance collaborative problem-solving abilities. CoThinker operationalizes CLT principles by distributing intrinsic cognitive load through agent specialization and managing transactional load via structured communication and a collective working memory. We empirically validate CoThinker on complex problem-solving tasks and fabricated high cognitive load scenarios, demonstrating improvements over existing multi-agent baselines in solution quality and efficiency. Our analysis reveals characteristic interaction patterns, providing insights into the emergence of collective cognition and effective load management, thus offering a principled approach to overcoming LLM performance ceilings.
Psychological counseling faces huge challenges due to the growing demand for mental health services and the shortage of trained professionals. Large language models (LLMs) have shown potential to assist psychological counseling, especially in empathy and emotional support. However, existing models lack a deep understanding of emotions and are unable to generate personalized treatment plans based on fine-grained emotions. To address these shortcomings, we present AI PsyRoom, a multi-agent simulation framework designed to enhance psychological counseling by generating empathetic and emotionally nuanced conversations. By leveraging fine-grained emotion classification and a multi-agent framework, we construct a multi-agent PsyRoom A for dialogue reconstruction, generating a high-quality dialogue dataset EmoPsy, which contains 35 sub-emotions, 423 specific emotion scenarios, and 12,350 dialogues. We also propose PsyRoom B for generating personalized treatment plans. Quantitative evaluations demonstrate that AI PsyRoom significantly outperforms state-of-the-art methods, achieving 18% improvement in problem orientation, 23% in expression, 24% in Empathy, and 16% in interactive communication quality. The datasets and models are publicly available, providing a foundation for advancing AI-assisted psychological counseling research.