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• Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations
  2022 · 167 citations
• An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming
  2021 · 20 citations
• Enhanced sampling of robust molecular datasets with uncertainty-based collective variables
  2024 · 4 citations
• GEOM: Energy-annotated molecular conformations for property prediction and molecular generation
  2020 · 4 citations
• Effect of framework composition and NH3 on the diffusion of Cu+ in Cu-CHA catalysts predicted by machine-learning accelerated molecular dynamics
  2023 · 2 citations
• The Future of Artificial Intelligence and the Mathematical and Physical Sciences (AI+MPS)
  2025
• Deep Learning of Mean First Passage Time Scape: Chemical Short-Range Order and Kinetics of Diffusive Relaxation
  2024
• Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties
  2021