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• Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
  2023 · 78 citations
• A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery
  2022 · 32 citations
• Active Learning Exploration of Transition Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores
  2022 · 31 citations
• Ligand additivity relationships enable efficient exploration of transition metal chemical space
  2022 · 23 citations
• Machine learning models predict calculation outcomes with the transferability necessary for computational catalysis
  2022 · 18 citations
• Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character Across Known Transition Metal Complex Ligands
  2022 · 16 citations
• Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials
  2023 · 8 citations
• Efficient Evolutionary Search Over Chemical Space with Large Language Models