2 papers
cs.LG2025
D3MES: Diffusion Transformer with multihead equivariant self-attention for 3D molecule generation
Zhejun Zhang, Yuanping Chen, Shibing Chu
Understanding and predicting the diverse conformational states of molecules is crucial for advancing fields such as chemistry, material science, and drug development. Despite signi…
cond-mat.mtrl-sci2024
Discovery of 2D Materials via Symmetry-Constrained Diffusion Model
Shihang Xu, Shibing Chu, Rami Mrad +4
Generative model for 2D materials has shown significant promise in accelerating the material discovery process. The stability and performance of these materials are strongly influe…