2 papers
physics.chem-ph2026
Learning to Dock: Geometric Deep Learning for Predicting Supramolecular Host-Guest Complexes
Zidi Wang, Tao Zhang, Muyao Yu +7
Predicting non-covalent host-guest recognition remains challenging due to the complex interplay of electrostatics, dispersion, and steric effects, and the limited transferability o…
cs.LG2025
ModuLM: Enabling Modular and Multimodal Molecular Relational Learning with Large Language Models
Zhuo Chen, Yizhen Zheng, Huan Yee Koh +4
Molecular Relational Learning (MRL) aims to understand interactions between molecular pairs, playing a critical role in advancing biochemical research. With the recent development…