| A foundation model for atomistic materials chemistry I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... arXiv preprint arXiv:2401.00096, 2023 | 23 | 2023 |
| Mace-off23: Transferable machine learning force fields for organic molecules DP Kovács, JH Moore, NJ Browning, I Batatia, JT Horton, V Kapil, ... arXiv preprint arXiv:2312.15211, 2023 | 11 | 2023 |
| Stereoselective Palladium-Catalyzed C (sp3)–H Mono-Arylation of Piperidines and Tetrahydropyrans with a C (4) Directing Group AS Piticari, D Antermite, JI Higham, JH Moore, MP Webster, JA Bull | 11 | 2021 |
| Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules JH Moore, MR Bauer, J Guo, A Patronov, O Engkvist, C Margreitter Bioinformatics 38 (21), 4951-4952, 2022 | 10 | 2022 |
| Automated relative binding free energy calculations from SMILES to ΔΔG JH Moore, C Margreitter, JP Janet, O Engkvist, BL de Groot, V Gapsys Communications Chemistry 6 (1), 82, 2023 | 9 | 2023 |
