6 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…
MuCO: Generative Peptide Cyclization Empowered by Multi-stage Conformation Optimization
Yitian Wang, Fanmeng Wang, Angxiao Yue +3
Modeling peptide cyclization is critical for the virtual screening of candidate peptides with desirable physical and pharmaceutical properties. This task is challenging because a c…
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…
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…
Towards a Unified Benchmark and Framework for Deep Learning-Based Prediction of Nuclear Magnetic Resonance Chemical Shifts
Fanjie Xu, Wentao Guo, Feng Wang +8
The study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular stru…
MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction
Fanmeng Wang, Wentao Guo, Minjie Cheng +3
Polymers are high-molecular-weight compounds constructed by the covalent bonding of numerous identical or similar monomers so that their 3D structures are complex yet exhibit unign…