Llm-Based Agent

Open-weight Small Language Models(SLMs) can provide faster local inference at lower financial cost, but may not achieve the same performance level as commercial Large Language Models (LLMs) that are orders of magnitudes larger. Consequently, many of the latest applications of LLMs, such as software engineering agents, tend to be evaluated on larger models only, leaving the issue of improving the cost-benefit trade-off of such applications neglected. This paper proposes Atropos, a predictive early-termination analysis and hotswap technique that aims to improve the cost-benefit trade-off for LLM-based agents that use self-consistency. The core component of ATROPOS is a predictive model based on structural properties of LLM inferences: after merging multiple agentic inference paths into a graph representation, ATROPOS uses Graph Convolutional Network (GCN) to predict whether an ongoing inference will eventually succeed or not. If an agentic task instance running on the source LLM is predicted to fail, ATROPOS subsequently performs hotswapping, i.e., migrating the on-going inference context onto the more capable target LLM: this is feasible because LLM contexts are stateless. An empirical evaluation of ATROPOS using three recent LLM-based agents shows that ATROPOS can predict early termination of eventually failing inferences with the accuracy of 0.85 at the midpoint of the inference. Hotswapping LLMs for such inferences can convert up to 27.57% of them to be successful. Consequently, ATROPOS achieves 74.35% of the performance of closed LLMs with as low as only 23.9% of the cost.

All-atom molecular dynamics (MD) simulations can predict polymer properties from molecular structure, yet their execution requires specialized expertise in force field selection, system construction, equilibration, and property extraction. We present PolyJarvis, a platform in which a planning agent produces a validated run plan that deterministic stage scripts execute through established simulation toolkits, Enhanced Monte Carlo (EMC) for system construction and LAMMPS for molecular dynamics, exposed as Model Context Protocol (MCP) servers, with a recovery agent consulted only on structured failures and within a fixed decision budget. Given a repeat-unit SMILES string and target properties, PolyJarvis constructs the amorphous cell, equilibrates it under a mechanized convergence gate, and computes target properties. Validation is conducted on seven amorphous homopolymers, each run as three replicates that share a protocol frozen per system and use independent random seeds, namely polyethylene (PE), atactic polystyrene (aPS), syndiotactic poly(vinyl chloride) (sPVC), poly(L-lactic acid) (PLLA), poly(ethylene glycol) (PEG), poly(ether ether ketone) (PEEK), and polysulfone (PSU). Against experimental references, 13 of 19 graded comparisons meet the acceptance criteria (density 5 of 7, glass transition 4 of 7, bulk modulus 4 of 5). The failures are concentrated in the PCFF systems: under-density of aPS and PEG, overestimated glass transitions of the stiff PLLA and PEEK backbones, and an overstiff PEG bulk modulus.

Agentic AI systems built on large language models (LLMs) offer significant potential for automating complex workflows, from software development to customer support. However, LLM agents often underperform due to suboptimal configurations; poorly tuned prompts, tool descriptions, and parameters that typically require weeks of manual refinement. Existing optimization methods either are too complex for general use or treat components in isolation, missing critical interdependencies. We present ARTEMIS, a no-code evolutionary optimization platform that jointly optimizes agent configurations through semantically-aware genetic operators. Given only a benchmark script and natural language goals, ARTEMIS automatically discovers configurable components, extracts performance signals from execution logs, and evolves configurations without requiring architectural modifications. We evaluate ARTEMIS on four representative agent systems: the \emph{ALE Agent} for competitive programming on AtCoder Heuristic Contest, achieving a \textbf{$13.6\%$ improvement} in acceptance rate; the \emph{Mini-SWE Agent} for code optimization on SWE-Perf, with a statistically significant \textbf{10.1% performance gain}; and the \emph{CrewAI Agent} for cost and mathematical reasoning on Math Odyssey, achieving a statistically significant \textbf{$36.9\%$ reduction} in the number of tokens required for evaluation. We also evaluate the \emph{MathTales-Teacher Agent} powered by a smaller open-source model (Qwen2.5-7B) on GSM8K primary-level mathematics problems, achieving a \textbf{22% accuracy improvement} and demonstrating that ARTEMIS can optimize agents based on both commercial and local models.

Large Language Models (LLMs) in multi-agent systems (MAS) have shown promise for complex tasks, yet current training methods lack principled ways to connect system-level evaluation with agent- and message-level learning. We propose a theoretical framework that unifies cooperative game-theoretic attribution with process reward modeling to transform system evaluation to agent credit to response-level signals. Unlike prior approaches that rely only on attribution (Shapley) or step-level labels (PRM), our method produces local, signed, and credit-conserving signals. In success cases, Shapley-based credit assignment fairly allocates outcomes across agents and is refined into per-message rewards that promote cooperation while discouraging redundancy or sabotage; in failure cases, first-error localization yields repair-aware preferences that penalize harmful steps while rewarding corrective attempts. The resulting signals are bounded, cooperative, and directly compatible with reinforcement- or preference-based post-training, providing a unified and auditable pathway from global evaluation to local supervision in LLM multi-agent training. Our contribution is conceptual: we present a theoretical foundation and training signals, leaving empirical validation for future work.

Collaborative partnerships play a crucial role in inquiry-oriented education. However, most learning partners are currently assigned through experience-driven heuristics or rule-based machine assistants, which often result in limited knowledge expansion and low adaptability. To address these challenges, this study introduces InqEduAgent, an LLM-empowered generative agent framework designed to simulate and select adaptive learning partners for inquiry-based learning. InqEduAgent integrates a Gaussian process-augmented matching mechanism to model the cognitive and evaluative characteristics of learners, allowing adaptive partner selection based on prior knowledge patterns. Comprehensive experiments demonstrate that InqEduAgent consistently achieves superior performance across diverse learning scenarios and large language model configurations. This study advances human-AI collaborative learning by enabling intelligent pairing between human- and AI-based learning partners, and contributes to adaptive user modeling and personalized recommendation within Web-based educational environments.

Empowered by large language models (LLMs), intelligent agents have become a popular paradigm for interacting with open environments to facilitate AI deployment. However, hallucinations generated by LLMs-where outputs are inconsistent with facts-pose a significant challenge, undermining the credibility of intelligent agents. Only if hallucinations can be mitigated, the intelligent agents can be used in real-world without any catastrophic risk. Therefore, effective detection and mitigation of hallucinations are crucial to ensure the dependability of agents. Unfortunately, the related approaches either depend on white-box access to LLMs or fail to accurately identify hallucinations. To address the challenge posed by hallucinations of intelligent agents, we present HalMit, a novel black-box watchdog framework that models the generalization bound of LLM-empowered agents and thus detect hallucinations without requiring internal knowledge of the LLM's architecture. Specifically, a probabilistic fractal sampling technique is proposed to generate a sufficient number of queries to trigger the incredible responses in parallel, efficiently identifying the generalization bound of the target agent. Experimental evaluations demonstrate that HalMit significantly outperforms existing approaches in hallucination monitoring. Its black-box nature and superior performance make HalMit a promising solution for enhancing the dependability of LLM-powered systems.

As Large Language Model (LLM) agents become more widespread, associated misalignment risks increase. While prior research has studied agents' ability to produce harmful outputs or follow malicious instructions, it remains unclear how likely agents are to spontaneously pursue unintended goals in realistic deployments. In this work, we approach misalignment as a conflict between the internal goals pursued by the model and the goals intended by its deployer. We introduce a misalignment propensity benchmark, \textsc{AgentMisalignment}, a benchmark suite designed to evaluate the propensity of LLM agents to misalign in realistic scenarios. Evaluations cover behaviours such as avoiding oversight, resisting shutdown, sandbagging, and power-seeking. Testing frontier models, we find that more capable agents tend to exhibit higher misalignment on average. We also systematically vary agent personalities through different system prompts and observe that persona characteristics can strongly and unpredictably influence misalignment, sometimes more than the choice of model itself. Our results reveal the limitations of current alignment methods for autonomous LLM agents and underscore the need to rethink misalignment in realistic deployment settings.

Existing LLM-based agents have achieved strong performance on held-in tasks, but their generalizability to unseen tasks remains poor. Hence, some recent work focus on fine-tuning the policy model with more diverse tasks to improve the generalizability. In this work, we find that finetuning a reward model to guide the policy model is more robust than directly finetuning the policy model. Based on this finding, we propose AgentRM, a generalizable reward model, to guide the policy model for effective test-time search. We comprehensively investigate three approaches to construct the reward model, including explicit reward modeling, implicit reward modeling and LLM-as-a-judge. We then use AgentRM to guide the answer generation with Best-of-N sampling and step-level beam search. On four types of nine agent tasks, AgentRM enhances the base policy model by $8.8$ points on average, surpassing the top general agent by $4.0$. Moreover, it demonstrates weak-to-strong generalization, yielding greater improvement of $12.6$ on LLaMA-3-70B policy model. As for the specializability, AgentRM can also boost a finetuned policy model and outperform the top specialized agent by $11.4$ on three held-in tasks. Further analysis verifies its effectiveness in test-time scaling. Codes will be released to facilitate the research in this area.

We introduce GRACE-DS, a Guarded Reward-guided Agent Correction Environment in Data Science for pre-deployment evaluation of LLM-powered AutoML agents. GRACE-DS is a set of evaluation metrics in an isolated environment that can be applied to tabular ML tasks specific to a particular organization. It exposes agents to realistic workflow stages, from planning and data inspection through feature engineering, model development, validation, and code repair to final submission, while hidden executable validators measure not only final predictive performance but also leakage avoidance, reproducibility, protocol validity, correction behavior, and reward alignment. The strongest structured regime, flexible iterative interaction (our approach), achieves higher end-to-end normalized hidden-test quality than single-shot generation, unstructured interaction, and restart-based baselines, while also improving protocol-valid completion. Validated across more than 7,000 episodes, these results establish GRACE-DS as a robust platform for assessing the capacity of LLM-based AutoML agents to execute machine learning workflows under production-like conditions and in accordance with organization-specific requirements.

Modern LLM-based agents operate through a harness of tools, reusable skills, and specialist agents that shapes what they observe and what they can do. In practice, this harness continually evolves as new capabilities are added. We introduce EVOHARNESSBENCH, a benchmark for evaluating agents under controlled harness evolution across three axes (tools, skills, and agents). Unlike existing continual-learning benchmarks for agents, which typically place non-stationarity (i.e., what changes over time) in the task stream while keeping the harness fixed, EVOHARNESSBENCH places non-stationarity in the externally supplied harness itself. It contains 17 multi-stage harness streams constructed deterministically from verifier-based benchmarks, comprising 802 tasks, 520 tools, 42 skills, and 62 agents. We evaluate two complementary settings corresponding to the central challenges of harness evolution: deployment evaluation, which isolates retention of previously accessible competence as the harness expands, and self-evolving adaptation evaluation, which tests whether accumulated experience remains useful as new capabilities are introduced. Our results reveal three persistent gaps. First, harness expansion alone can degrade performance on previously solved tasks, producing harness-induced forgetting. Second, gains from self-evolving adaptation remain inconsistent across stages of harness evolution, capability axes, and environments. Third, retention and adaptation can pull in different directions: preserving earlier competence does not necessarily improve adaptation to newly introduced capabilities, and vice versa. These results establish harness evolution as a distinct challenge for building agents that can keep pace with an evolving harness while preserving previously effective behavior.