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• 3D Infomax improves GNNs for Molecular Property Prediction
  2021 · 85 citations
• Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling
  2019 · 12 citations
• GPS++: An Optimised Hybrid MPNN/Transformer for Molecular Property Prediction
  2022 · 10 citations
• On the Scalability of GNNs for Molecular Graphs
  2024 · 6 citations
• Virtual Cells: Predict, Explain, Discover
  2025 · 4 citations
• GPS++: Reviving the Art of Message Passing for Molecular Property Prediction
  2023 · 2 citations
• ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation
  2024 · 2 citations
• Role of Structural and Conformational Diversity for Machine Learning Potentials
  2023 · 1 citations
• How Molecules Impact Cells: Unlocking Contrastive PhenoMolecular Retrieval
  2024 · 1 citations
• Towards Autonomous Mechanistic Reasoning in Virtual Cells
  2026
• Self-Refining Training for Amortized Density Functional Theory
  2025
• OpenQDC: Open Quantum Data Commons
  2024