Minkai Xu

GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation

Chence Shi, Minkai Xu, Zhaocheng Zhu et al. · arXiv (Cornell University) · 2020 · 204 citations · Full text

Graph Neural Network, Engineering, Graph Theory +15

GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation

Minkai Xu, Lantao Yu, Yang Song et al. · arXiv (Cornell University) · 2022 · 171 citations · Full text

Geometric Learning, Engineering, Machine Learning +17

A Graph to Graphs Framework for Retrosynthesis Prediction

Chence Shi, Minkai Xu, Hongyu Guo et al. · arXiv (Cornell University) · 2020 · 74 citations · Full text

Engineering, Reaction Templates, Molecular Biology +18

Axial coordination tuning Fe single-atom catalysts for boosting H2O2 activation

Haoyang Fu, Jiaqi Wei, Guoliang Chen et al. · Applied Catalysis B: Environmental · 2022 · 74 citations

Materials Science, Inorganic Chemistry, Chemical Engineering +9

An all-atom protein generative model

Alexander E. Chu, Jinho Kim, Lucy Cheng et al. · Proceedings of the National Academy of Sciences · 2024 · 58 citations · Full text