Machine Learning Force Fields

• Advancing density functional tight-binding method for large organic molecules through equivariant neural networks

  2026 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  8

  citations
• 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
• 33 Unresolved Questions in Nanoscience and Nanotechnology

  2025 ACS Nano article Engineering Nanotechnology research and applications Open access

  55

  citations
• Symmetry-invariant quantum machine learning force fields

  2025 New Journal of Physics article Computer Science Quantum Computing Algorithms and Architecture Open access

  10

  citations
• MiMiC: A high-performance framework for multiscale molecular dynamics simulations

  2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  12

  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
• Symmetry-invariant quantum machine learning force fields

  2023 arXiv (Cornell University) preprint Computer Science Quantum Computing Algorithms and Architecture Open access

  4

  citations
• 2023 Roadmap on molecular modelling of electrochemical energy materials

  2023 Journal of Physics Energy article Materials Science Machine Learning in Materials Science Open access

  44

  citations
• A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability

  2023 Materials Today article Materials Science Machine Learning in Materials Science Open access

  59

  citations
• Graphene at Liquid Copper Catalysts: Atomic‐Scale Agreement of Experimental and First‐Principles Adsorption Height

  2022 Advanced Science article Materials Science Graphene research and applications Open access

  24

  citations
• The 2022 solar fuels roadmap

  2022 Journal of Physics D Applied Physics article Energy Advanced Photocatalysis Techniques Open access

  149

  citations
• Potential Application of Machine-Learning-Based Quantum Chemical Methods in Environmental Chemistry

  2022 Environmental Science & Technology article Materials Science Machine Learning in Materials Science Open access

  61

  citations

13 results