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• The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials
  2022 · 102 citations
• Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic size
  2023 · 44 citations
• Micron-scale heterogeneous catalysis with Bayesian force fields from first principles and active learning
  2022 · 24 citations
• Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics
  2022 · 22 citations
• Accurate and scalable multi-element graph neural network force field and molecular dynamics with direct force architecture
  2020 · 16 citations
• High-performance training and inference for deep equivariant interatomic potentials
  2025 · 11 citations
• Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining
  2024 · 5 citations
• Unraveling the Catalytic Effect of Hydrogen Adsorption on Pt Nanoparticle Shape-Change
  2023 · 4 citations
• A Recipe for Charge Density Prediction