We introduce ChemBench, a comprehensive benchmark for evaluating LLMs’ capabilities in analytical chemistry scenarios. Unlike existing benchmarks focused on factual knowledge, ChemBench assesses model abilities to provide contextualized, practical guidance for complex analytical chemistry challenges, including instrument readiness checks, system suitability testing, method development, and troubleshooting for both liquid chromatography coupled mass spectrometry (LC-MS) and Gas Chromatography-Mass Spectrometry (GC-MS) platforms. We evaluate three enhancement approaches: chemistry-specialized models, human-guided Chain-of-Thought reasoning, and Retrieval-Augmented Generation (RAG). Our findings reveal that general-purpose commercial models often outperform domain-specialized ones, while RAG and reasoning significantly improve performance. The six-dimension evaluation framework (specificity, correctness, usefulness, feasibility, misinformation risk, and error handling) provides valuable insights into LLMs’ real-world utility for chemistry researchers, establishing a foundation for developing more effective AI assistants for scientific research.

In heterogeneous scientific teams, proactive team agents can serve as effective assistants regarding the research progress of the project. However, proactive agents always suffer from collaborative myopia: a greedy optimization for immediate task accuracy which ignore the long-term goal of team sustainability. This leads to the Individual-centric Trap, where capable experts (e.g., PIs) are disproportionately overloaded while Junior roles remain underutilized. Therefore, neglecting opportunity costs in task allocation can implicitly erodes the enduring performance of the team. To solve this imbalance between efficiency and sustainability, we propose GT-PMARL (Game-Theoretic Proactive Multi-Agent Reinforcement Learning). By internalizing the opportunity cost as a key consideration in individual decision-making, the collaboration logic of agents has been reshaped. Our framework employs: (1) a Positive-Unlabeled scorer to anchor intervention quality under sparse supervision; (2) a Nash-Pareto competitive objective to seek an equilibrium between individual task excellence and collective load balancing. Empirical experiments in scientific workflows show that GT-PMARL effectively maintains high performance while preventing experts from over-developing. Our work provides a scalable paradigm for building a sustainable and balanced human-AI collaborative ecosystem.

Cloud-hosted Large Language Models (LLMs) offer unmatched reasoning capabilities and dynamic knowledge, yet submitting raw queries to these external services risks exposing sensitive user intent. Conversely, relying exclusively on trusted local models preserves privacy but often compromises answer quality due to limited parameter scale and knowledge. To resolve this dilemma, we propose Game-theoretic Trustworthy Knowledge Acquisition (GTKA), a framework that formulates the trade-off between knowledge utility and privacy as a strategic game. GTKA consists of three components: (i) a privacy-aware sub-query generator that decomposes sensitive intent into generalized, low-risk fragments; (ii) an adversarial reconstruction attacker that attempts to infer the original query from these fragments, providing adaptive leakage signals; and (iii) a trusted local integrator that synthesizes external responses within a secure boundary. By training the generator and attacker in an alternating adversarial manner, GTKA optimizes the sub-query generation policy to maximize knowledge acquisition accuracy while minimizing the reconstructability of the original sensitive intent. To validate our approach, we construct two sensitive-domain benchmarks in the biomedical and legal fields. Extensive experiments demonstrate that GTKA significantly reduces intent leakage compared to state-of-the-art baselines while maintaining high-fidelity answer quality.

The integration of Large Language Models (LLMs) into scientific workflows presents exciting opportunities to accelerate biomedical discovery. However, the reactive nature of LLMs, which respond only when prompted, limits their effectiveness in collaborative settings that demand foresight and autonomous engagement. In this study, we introduce CoLabScience, a proactive LLM assistant designed to enhance biomedical collaboration between AI systems and human experts through timely, context-aware interventions. At the core of our method is PULI (Positive-Unlabeled Learning-to-Intervene), a novel framework trained with a reinforcement learning objective to determine when and how to intervene in streaming scientific discussions, by leveraging the team’s project proposal and long- and short-term conversational memory. To support this work, we introduce BSDD (Biomedical Streaming Dialogue Dataset), a new benchmark of simulated research discussion dialogues with intervention points derived from PubMed articles. Experimental results show that PULI significantly outperforms existing baselines in both intervention precision and collaborative task utility, highlighting the potential of proactive LLMs as intelligent scientific assistants.

Large Language Models (LLMs) have demonstrated an impressive level of general knowledge. However, they often struggle in highly specialized and sensitive domains such as drug discovery and rare disease research due to the lack of expert knowledge, which is often costly to obtain. In this paper, we propose a novel framework (PU-ADKA) designed to efficiently enhance domain-specific LLMs by actively engaging domain experts within a fixed budget. Unlike traditional fine-tuning approaches, PU-ADKA proactively identifies and queries the most appropriate expert from a team, taking into account each expert’s availability, competency, knowledge boundaries, and consultation cost. We train PU-ADKA using simulations on PubMed publication data and validate it through domain expert interactions, showing promising improvements in LLM domain knowledge acquisition. Furthermore, our experiments with a real-world drug development team validate that PU-ADKA can significantly enhance LLM performance in specialized domains while adhering to strict budget constraints. In addition to outlining our methodological innovations and experimental results, we release a new benchmark dataset, CKAD, for cost-effective LLM domain knowledge acquisition to foster further research in this challenging area.

Instruction tuning has underscored the significant potential of large language models (LLMs) in producing more human controllable and effective outputs in various domains. In this work, we focus on the data selection problem for task-specific instruction tuning of LLMs. Prevailing methods primarily rely on the crafted similarity metrics to select training data that aligns with the test data distribution. The goal is to minimize instruction tuning loss on the test data, ultimately improving performance on the target task. However, it has been widely observed that instruction tuning loss (i.e., cross-entropy loss for next token prediction) in LLMs often fails to exhibit a monotonic relationship with actual task performance. This misalignment undermines the effectiveness of current data selection methods for task-specific instruction tuning. To address this issue, we introduce ROSE, a novel Reward-Oriented inStruction data sElection method which leverages pairwise preference loss as a reward signal to optimize data selection for task-specific instruction tuning. Specifically, ROSE adapts an influence formulation to approximate the influence of training data points relative to a few-shot preference validation set to select the most task-related training data points. Experimental results show that by selecting just 5% of the training data using ROSE, our approach can achieve competitive results compared to fine-tuning with the full training dataset, and it surpasses other state-of-the-art data selection methods for task-specific instruction tuning. Our qualitative analysis further confirms the robust generalizability of our method across multiple benchmark datasets and diverse model architectures.

Large Language Models (LLMs) have achieved impressive results across numerous domains, yet they experience notable deficiencies in legal question-answering tasks. LLMs often generate generalized responses that lack the logical specificity required for expert legal advice and are prone to hallucination, providing answers that appear correct but are unreliable. Retrieval-Augmented Generation (RAG) techniques offer partial solutions to address this challenge, but existing approaches typically focus only on semantic similarity, neglecting the logical structure essential to legal reasoning. In this paper, we propose the Logical-Semantic Integration Model (LSIM), a novel supervised framework that bridges semantic and logical coherence. LSIM comprises three components: reinforcement learning predicts a structured fact-rule chain for each question, a trainable Deep Structured Semantic Model (DSSM) retrieves the most relevant candidate questions by integrating semantic and logical features, and in-context learning generates the final answer using the retrieved content. Our experiments on a real-world legal QA dataset-validated through both automated metrics and human evaluation-demonstrate that LSIM significantly enhances accuracy and reliability compared to existing methods.