Minkai Xu

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

Chence Shi, Minkai Xu, Zhaocheng Zhu et al. · arXiv (Cornell University) · 2020 · 209 citations · Full text

Pharmacy, Chemistry, Computational Chemistry +15

GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation

Minkai Xu, Lantao Yu, Yang Song et al. · arXiv (Cornell University) · 2022 · 179 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +10

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

Haoyang Fu, Jiaqi Wei, Guoliang Chen et al. · Applied Catalysis B: Environmental · 2022 · 79 citations

Natural Sciences, Chemical Engineering, Chemistry +16

A Graph to Graphs Framework for Retrosynthesis Prediction

Chence Shi, Minkai Xu, Hongyu Guo et al. · arXiv (Cornell University) · 2020 · 75 citations · Full text

Natural Sciences, Chemistry, Combinatorial Chemistry +10

An all-atom protein generative model

Alexander E. Chu, Jinho Kim, Lucy Cheng et al. · Proceedings of the National Academy of Sciences · 2024 · 65 citations · Full text

Life Sciences, Bioinformatics, Chemistry +16