2 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…
cs.AI2025
GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation
Shengyin Sun, Wenhao Yu, Yuxiang Ren +5
Retrosynthesis prediction focuses on identifying reactants capable of synthesizing a target product. Typically, the retrosynthesis prediction involves two phases: Reaction Center I…