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• Differentiable Molecular Simulations for Control and Learning
  2020 · 33 citations
• Molecular machine learning with conformer ensembles
  2020 · 10 citations
• Mapping the space of photoswitchable ligands and photodruggable proteins with computational modeling
  2023 · 5 citations
• Accurate Computation of Quantum Excited States with Neural Networks
  2023 · 5 citations
• GEOM: Energy-annotated molecular conformations for property prediction and molecular generation
  2020 · 4 citations
• Excited state, non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential
  2021 · 1 citations
• Thermal half-lives of azobenzene derivatives: virtual screening based on intersystem crossing using a machine learning potential
  2022