2025/05/22 by Qian Tan, Dongzhan Zhou, Tan, Qian +13 · 4 citations
Computer Science · Materials Science · #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Topic Modeling
paper · pdf · doi:10.48550/arxiv.2505.16326
openalex publication_date 2025/05/22 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, we propose ChemMLLM, a unified chemical multimodal large language model for molecule understanding and generation. Also, we design five multimodal tasks across text, molecular SMILES strings, and image, and curate the datasets. We benchmark ChemMLLM against a range of general leading MLLMs and Chemical LLMs on these tasks. Experimental results show that ChemMLLM achieves superior performance across all evaluated tasks. For example, in molecule image optimization task, ChemMLLM outperforms the best baseline (GPT-4o) by 116.75% (4.27 vs 1.97 property improvement). The code is publicly available at https://github.com/bbsbz/ChemMLLM.git.