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• Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
  2023 · 30 citations
• Large-scale ligand-based virtual screening for SARS-CoV-2 inhibitors using deep neural networks
  2020 · 13 citations
• Bio-xLSTM: Generative modeling, representation and in-context learning of biological and chemical sequences
  2024 · 7 citations
• VN-EGNN: E(3)-Equivariant Graph Neural Networks with Virtual Nodes Enhance Protein Binding Site Identification
  2024 · 5 citations
• Modern Hopfield Networks for Few- and Zero-Shot Reaction Template Prediction
  2021 · 3 citations
• MolecularIQ: Characterizing Chemical Reasoning Capabilities Through Symbolic Verification on Molecular Graphs
  2026 · 1 citations
• GNN-VPA: A Variance-Preserving Aggregation Strategy for Graph Neural Networks
  2024 · 1 citations
• Contrastive Geometric Learning Unlocks Unified Structure- and Ligand-Based Drug Design
  2026
• Measuring AI Progress in Drug Discovery: A Reproducible Leaderboard for the Tox21 Challenge
  2025
• Attribution assignment for deep-generative sequence models enables interpretability analysis using positive-only data
  2025
• Interpretable Deep Learning in Drug Discovery
  2019