On representing chemical environments

• A symmetry-preserving and transferable representation for learning the Kohn–Sham density matrix

  2026 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

  1

  citations
• Towards sustainable exploration of chemical spaces with machine learning

  2026 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

  0

  citations
• Predicting grain boundary segregation in magnesium alloys: An atomistically informed machine learning approach

  2025 Journal of Magnesium and Alloys article Materials Science Magnesium Alloys: Properties and Applications Open access

  9

  citations
• Atomate2: modular workflows for materials science

  2025 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

  43

  citations
• Boon and Bane of Local Solid State Chemistry on the Performance of LSM‐Based Solid Oxide Electrolysis Cells

  2024 Advanced Energy Materials article Materials Science Advancements in Solid Oxide Fuel Cells Open access

  11

  citations
• Linking Bulk and Surface Structures in Complex Mixed Oxides

  2024 ACS Catalysis article Chemical Engineering Catalysis and Oxidation Reactions Open access

  7

  citations
• Interpretably learning the critical temperature of superconductors: Electron concentration and feature dimensionality reduction

  2024 APL Materials article Materials Science Machine Learning in Materials Science Open access

  4

  citations
• CREST—A program for the exploration of low-energy molecular chemical space

  2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 2 patents

  573

  citations
• Machine Learning Isotropic g Values of Radical Polymers

  2024 Journal of Chemical Theory and Computation article Materials Science Machine Learning in Materials Science Open access

  5

  citations
• MolBar: A Molecular Identifier for Inorganic and Organic Molecules with Full Support of Stereoisomerism

  2024 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

  3

  citations
• MolBar: a molecular identifier for inorganic and organic molecules with full support of stereoisomerism

  2024 Digital Discovery article Chemistry Chemistry and Stereochemistry Studies Open access cited by 2 patents

  14

  citations
• Unraveling Crystallization Mechanisms and Electronic Structure of Phase‐Change Materials by Large‐Scale Ab Initio Simulations

  2022 Advanced Materials article Materials Science Phase-change materials and chalcogenides Open access

  56

  citations
• Ab initio molecular dynamics and materials design for embedded phase-change memory

  2021 npj Computational Materials article Materials Science Phase-change materials and chalcogenides Open access

  70

  citations
• Bonding similarities and differences between Y–Sb–Te and Sc–Sb–Te phase-change memory materials

  2020 Journal of Materials Chemistry C article Materials Science Phase-change materials and chalcogenides Open access cited by 1 patent

  37

  citations

14 results