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• A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems
  2023 · 34 citations
• FAENet: Frame Averaging Equivariant GNN for Materials Modeling
  2023 · 7 citations
• Crystal-GFN: sampling crystals with desirable properties and constraints
  2023 · 5 citations
• PhAST: Physics-Aware, Scalable, and Task-specific GNNs for Accelerated Catalyst Design
  2022 · 2 citations
• EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers
  2026
• Adsorption energies are necessary but not sufficient to identify good catalysts
  2025
• Catalyst GFlowNet for electrocatalyst design: A hydrogen evolution reaction case study
  2025
• LeMat-Traj: A Scalable and Unified Dataset of Materials Trajectories for Atomistic Modeling
  2025
• On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions
  2023
• Improving Molecular Modeling with Geometric GNNs: an Empirical Study
  2024