Qi Chen

Qi Chen, Fabio Ramos, Alán Aspuru-Guzik et al.

Bayesian Optimization (BO) is a key methodology for accelerating molecular discovery by estimating the mapping from molecules to their properties while seeking the optimal candidate. Typically, BO iteratively updates a probabilistic surrogate model of this mapping and optimizes acquisition functions derived from the model to guide molecule selection. However, its performance is limited in low-data regimes with insufficient prior knowledge and vast candidate spaces. Large language models (LLMs) and chemistry foundation models offer rich priors to enhance BO, but high-dimensional features, costly in-context learning, and the computational burden of deep Bayesian surrogates hinder their full utilization. To address these challenges, we propose a likelihood-free BO method that bypasses explicit surrogate modeling and directly leverages priors from general LLMs and chemistry-specific foundation models to inform acquisition functions. Our method also learns a tree-structured partition of the molecular search space with local acquisition functions, enabling efficient candidate selection via Monte Carlo Tree Search. By further incorporating coarse-grained LLM-based clustering, it substantially improves scalability to large candidate sets by restricting acquisition function evaluations to clusters with statistically higher property values. We show through extensive experiments and ablations that the proposed method substantially improves scalability, robustness, and sample efficiency in LLM-guided BO for molecular discovery.

Zizhen Li, Chuanhao Li, Yibin Wang et al.

LLMs have shown strong performance on human-centric reasoning tasks. While previous evaluations have explored whether LLMs can infer intentions or detect deception, they often overlook the individualized reasoning styles that influence how people interpret and act in social contexts. Social deduction games (SDGs) provide a natural testbed for evaluating individualized reasoning styles, where different players may adopt diverse but contextually valid reasoning strategies under identical conditions. To address this, we introduce InMind, a cognitively grounded evaluation framework designed to assess whether LLMs can capture and apply personalized reasoning styles in SDGs. InMind enhances structured gameplay data with round-level strategy traces and post-game reflections, collected under both Observer and Participant modes. It supports four cognitively motivated tasks that jointly evaluate both static alignment and dynamic adaptation. As a case study, we apply InMind to the game Avalon, evaluating 11 state-of-the-art LLMs. General-purpose LLMs, even GPT-4o frequently rely on lexical cues, struggling to anchor reflections in temporal gameplay or adapt to evolving strategies. In contrast, reasoning-enhanced LLMs like DeepSeek-R1 exhibit early signs of style-sensitive reasoning. These findings reveal key limitations in current LLMs' capacity for individualized, adaptive reasoning, and position InMind as a step toward cognitively aligned human-AI interaction.