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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
• MDM: Molecular Diffusion Model for 3D Molecule Generation
  2022 · 9 citations
• Equivariant Graph Hierarchy-Based Neural Networks
  2022 · 6 citations
• Re-balancing Variational Autoencoder Loss for Molecule Sequence Generation
  2019 · 3 citations
• Large Language-Geometry Model: When LLM meets Equivariance
  2025 · 2 citations
• Tyger: Task-Type-Generic Active Learning for Molecular Property Prediction
  2022 · 2 citations
• SEGNO: Generalizing Equivariant Graph Neural Networks with Physical Inductive Biases
  2023 · 2 citations
• DiffSpectra: Molecular Structure Elucidation from Spectra using Diffusion Models
  2025 · 1 citations
• InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization
  2025