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• Analyzing Learned Molecular Representations for Property Prediction
  2019 · 1771 citations
• Junction Tree Variational Autoencoder for Molecular Graph Generation
  2018 · 718 citations
• DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
  2022 · 348 citations
• Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network
  2017 · 191 citations
• Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations
  2022 · 167 citations
• Learning Multimodal Graph-to-Graph Translation for Molecular Optimization
  2018 · 154 citations
• Hierarchical Generation of Molecular Graphs using Structural Motifs
  2020 · 110 citations
• EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction
  2022 · 100 citations