3 papers
cond-mat.mtrl-sci2026
Siamese Foundation Models for Crystal Structure Prediction
Liming Wu, Wenbing Huang, Rui Jiao +8
Predicting crystal structures from chemical compositions is a fundamental challenge in materials discovery, complicated by complex 3D geometries that distinguish it from fields lik…
cond-mat.mtrl-sci2025
Equivariant Diffusion for Crystal Structure Prediction
Peijia Lin, Pin Chen, Rui Jiao +6
In addressing the challenge of Crystal Structure Prediction (CSP), symmetry-aware deep learning models, particularly diffusion models, have been extensively studied, which treat CS…
cs.LG2025
Learning 3D Anisotropic Noise Distributions Improves Molecular Force Field Modeling
Xixian Liu, Rui Jiao, Zhiyuan Liu +6
Coordinate denoising has emerged as a promising method for 3D molecular pretraining due to its theoretical connection to learning molecular force field. However, existing denoising…