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• Micron-scale heterogeneous catalysis with Bayesian force fields from first principles and active learning
  2022 · 24 citations
• Accurate and scalable multi-element graph neural network force field and molecular dynamics with direct force architecture
  2020 · 16 citations
• Unraveling the Catalytic Effect of Hydrogen Adsorption on Pt Nanoparticle Shape-Change
  2023 · 4 citations
• Active learning of reactive Bayesian force fields: Application to heterogeneous hydrogen-platinum catalysis dynamics
  2021 · 2 citations
• Uncertainty-aware molecular dynamics from Bayesian active learning for Phase Transformations and Thermal Transport in SiC
  2022 · 1 citations
• Phase discovery with active learning: Application to structural phase transitions in equiatomic NiTi
  2024 · 1 citations
• Multitask machine learning of collective variables for enhanced sampling of rare events
  2020
• Uncertainty Driven Active Learning of Coarse Grained Free Energy Models
  2022