10 papers
A Conformation-Centric Generative Foundation Model for Linear Polymer Modeling and Design
Fanmeng Wang, Ruochao Wang, Shan Mei +5
Linear polymers, macromolecules formed from monomers covalently bonded into continuous chains, underpin countless technologies and are indispensable to modern life. While deep lear…
NOSE: Neural Olfactory-Semantic Embedding with Tri-Modal Orthogonal Contrastive Learning
Yanyi Su, Hongshuai Wang, Zhifeng Gao +1
Olfaction lies at the intersection of chemical structure, neural encoding, and linguistic perception, yet existing representation methods fail to fully capture this pathway. Curren…
MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMs
Guojiang Zhao, Zixiang Lu, Yutang Ge +13
Large Language Models (LLMs) have shown impressive performance across various domains, but their ability to perform molecular reasoning remains underexplored. Existing methods most…
Transfer learning discovery of molecular modulators for perovskite solar cells
Haoming Yan, Xinyu Chen, Yanran Wang +10
The discovery of effective molecular modulators is essential for advancing perovskite solar cells (PSCs), but the research process is hindered by the vastness of chemical space and…
PolyConf: Unlocking Polymer Conformation Generation through Hierarchical Generative Models
Fanmeng Wang, Wentao Guo, Qi Ou +4
Polymer conformation generation is a critical task that enables atomic-level studies of diverse polymer materials. While significant advances have been made in designing conformati…
End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction
Qingsi Lai, Fanjie Xu, Lin Yao +8
Powder X-ray diffraction (PXRD) is a prevalent technique in materials characterization. While the analysis of PXRD often requires extensive human manual intervention, and most auto…