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• A foundation model for atomistic materials chemistry
  2024 · 246 citations
• Transition1x -- a Dataset for Building Generalizable Reactive Machine Learning Potentials
  2022 · 109 citations
• NeuralNEB -- Neural Networks can find Reaction Paths Fast
  2022 · 38 citations
• DeepDFT: Neural Message Passing Network for Accurate Charge Density Prediction
  2020 · 7 citations
• Reducing Training Data Needs with Minimal Multilevel Machine Learning (M3L)
  2023 · 1 citations
• Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks
  2021 · 1 citations
• Wave function Ansatz (but Periodic) Networks and the Homogeneous Electron Gas
  2022 · 1 citations
• Importance of Electronic Entropy for Machine Learning Interatomic Potentials
  2026
• ELECTRA: A Cartesian Network for 3D Charge Density Prediction with Floating Orbitals
  2025