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cs.LG2026
Rigidity-Aware Geometric Pretraining for Protein Design and Conformational Ensembles
Zhanghan Ni, Yanjing Li, Zeju Qiu +4
Generative models have recently advanced protein design by learning the statistical regularities of natural structures. However, current approaches face three ke…
cs.LG2024
A Multi-Grained Symmetric Differential Equation Model for Learning Protein-Ligand Binding Dynamics
Shengchao Liu, Weitao Du, Hannan Xu +8
In drug discovery, molecular dynamics (MD) simulation for protein-ligand binding provides a powerful tool for predicting binding affinities, estimating transport properties, and ex…