An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
[ECCV 2022, Oral Presentation] Official PyTorch implementation of GMPI
Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2
Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Net...