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• Equivariant message passing for the prediction of tensorial properties and molecular spectra
  2021 · 269 citations
• Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules
  2019 · 67 citations
• Generating equilibrium molecules with deep neural networks
  2018 · 27 citations
• SE(3)-equivariant prediction of molecular wavefunctions and electronic densities
  2021 · 23 citations
• Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations
  2022 · 17 citations
• Improved motif-scaffolding with SE(3) flow matching
  2024 · 8 citations
• Automatic Identification of Chemical Moieties
  2022 · 3 citations
• Scaling up machine learning-based chemical plant simulation: A method for fine-tuning a model to induce stable fixed points
  2023 · 2 citations
• Molecular Dynamics with Neural-Network Potentials
  2018 · 1 citations
• SchNetPack 2.0: A neural network toolbox for atomistic machine learning
  2022 · 1 citations
• Analysis of Atomistic Representations Using Weighted Skip-Connections
  2018
• Roaming leads to amino acid photodamage: A deep learning study of tyrosine
  2021
• Accelerating crystal structure search through active learning with neural networks for rapid relaxations
  2024