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• OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
  2023 · 469 citations
• Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network Potentials
  2024 · 51 citations
• Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning
  2024 · 36 citations
• Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning
  2024 · 35 citations
• Elucidating the role of hydrogen bonding in the optical spectroscopy of the solvated green fluorescent protein chromophore: using machine learning to establish the importance of high-level electronic structure
  2023 · 29 citations
• SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
  2022 · 13 citations
• NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanic
  2022 · 2 citations
• Machine learning potentials from transfer learning of periodic correlated electronic structure methods: Application to liquid water with AFQMC, CCSD, and CCSD(T)
  2022 · 2 citations
• Pushing the limits of one-dimensional NMR spectroscopy for automated structure elucidation using artificial intelligence
  2025