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• GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation
  2020 · 210 citations
• GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation
  2022 · 181 citations
• A Graph to Graphs Framework for Retrosynthesis Prediction
  2020 · 75 citations
• Learning Gradient Fields for Molecular Conformation Generation
  2021 · 42 citations
• TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery
  2022 · 32 citations
• MARS: Markov Molecular Sampling for Multi-objective Drug Discovery
  2021 · 29 citations
• An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming
  2021 · 20 citations
• E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking
  2022 · 15 citations
• Protein Sequence and Structure Co-Design with Equivariant Translation
  2022 · 13 citations
• Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction
  2021 · 11 citations
• Structure Language Models for Protein Conformation Generation
  2024 · 4 citations
• Non-autoregressive electron flow generation for reaction prediction
  2020
• Fusing Neural and Physical: Augment Protein Conformation Sampling with Tractable Simulations
  2024