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• Self-Supervised Graph Transformer on Large-Scale Molecular Data
  2020 · 416 citations
• Multi-View Graph Neural Networks for Molecular Property Prediction
  2020 · 35 citations
• 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
• RetroXpert: Decompose Retrosynthesis Prediction like a Chemist
  2020 · 7 citations
• EBM-Fold: Fully-Differentiable Protein Folding Powered by Energy-based Models
  2021 · 7 citations
• Re-balancing Variational Autoencoder Loss for Molecule Sequence Generation
  2019 · 3 citations
• RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction
  2021 · 2 citations
• tFold-TR: Combining Deep Learning Enhanced Hybrid Potential Energy for Template-Based Modeling Structure Refinement