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• DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations
  2022 · 21 citations
• MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
  2022 · 10 citations
• ImDrug: A Benchmark for Deep Imbalanced Learning in AI-aided Drug Discovery
  2022 · 9 citations
• A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges
  2023 · 8 citations
• RetroXpert: Decompose Retrosynthesis Prediction like a Chemist
  2020 · 7 citations
• Doubly Stochastic Graph-based Non-autoregressive Reaction Prediction
  2023 · 7 citations
• ETDock: A Novel Equivariant Transformer for Protein-Ligand Docking
  2023 · 3 citations
• Predicting Protein-Ligand Binding Affinity with Equivariant Line Graph Network
  2022 · 3 citations
• RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction
  2021 · 2 citations
• FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning
  2022 · 2 citations
• SyNDock: N Rigid Protein Docking via Learnable Group Synchronization
  2023 · 2 citations
• SEGNO: Generalizing Equivariant Graph Neural Networks with Physical Inductive Biases
  2023 · 2 citations
• Enhancing Neural Subset Selection: Integrating Background Information into Set Representations
  2024