2 papers
cs.LG2024
Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning
Xiangzhe Kong, Wenbing Huang, Yang Liu
Many processes in biology and drug discovery involve various 3D interactions between molecules, such as protein and protein, protein and small molecule, etc. Given that different m…
cond-mat.mtrl-sci2024
Crystal Structure Prediction by Joint Equivariant Diffusion
Rui Jiao, Wenbing Huang, Peijia Lin +4
Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion mode…