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• Deeply learning molecular structure-property relationships using attention- and gate-augmented graph convolutional network
  2018 · 80 citations
• PIGNet2: A Versatile Deep Learning-based Protein-Ligand Interaction Prediction Model for Binding Affinity Scoring and Virtual Screening
  2023 · 44 citations
• Molecular generative model based on conditional variational autoencoder for de novo molecular design
  2018 · 24 citations
• Predicting drug-target interaction using 3D structure-embedded graph representations from graph neural networks
  2019 · 5 citations
• Scaffold-based molecular design using graph generative model
  2019 · 3 citations
• PIGNet: A physics-informed deep learning model toward generalized drug-target interaction predictions
  2020 · 1 citations
• Progressive Multi-Agent Reasoning for Biological Perturbation Prediction
  2026
• Molecular Generative Model Based On Adversarially Regularized Autoencoder
  2019
• Fragment-based molecular generative model with high generalization ability and synthetic accessibility
  2021
• C3Net: interatomic potential neural network for prediction of physicochemical properties in heterogenous systems
  2023