Author

Lei Bai

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#natural language process... Preprint Aug 2026

Closed-Loop Bayesian Molecular Inverse Design with Semantic LLM Surrogates

Experiments show that BoMolLLM improves over one-shot prompting, is competitive with or stronger than GP-based BO baselines, and reveals a domain-dependent interface: reference-only transfer works best for binary drug targets, while adding a concise surrogate summary is more beneficial for continuous material.

Yao-Yao Xu, Xinjian Zhao, Xiao-Zhuang Song et al. · 0 citations

Preprint Aug 2026

MolEmb: Multimodal Large Language Models Can Be Strong Molecular Embedding Models

This work introduces \textbf{MolEmb}, a lightweight framework that adapts MLLMs by aligning molecular profiles with textual descriptions in a shared embedding space using a bidirectional contrastive objective, and finds that context-aware molecular embedding is primarily a data property of the supervision.

Xinjian Zhao, Xiang-Ru Jian, Yao-Yao Xu et al. · 3 citations