Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE
Kovács, Dávid Péter, Oord, Cas van der, Kucera, Jiri, Allen, Alice E. A, Cole, Daniel J, Ortner, Christoph, Csányi, Gábor
Published in Journal of chemical theory and computation (14.12.2021)
Published in Journal of chemical theory and computation (14.12.2021)
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Journal Article
Zero Shot Molecular Generation via Similarity Kernels
Elijošius, Rokas, Zills, Fabian, Batatia, Ilyes, Norwood, Sam Walton, Kovács, Dávid Péter, Holm, Christian, Csányi, Gábor
Year of Publication 13.02.2024
Year of Publication 13.02.2024
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Journal Article
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields
Batatia, Ilyes, Kovács, Dávid Péter, Simm, Gregor N. C, Ortner, Christoph, Csányi, Gábor
Year of Publication 15.06.2022
Year of Publication 15.06.2022
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Journal Article
MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules
Kovács, Dávid Péter, Moore, J. Harry, Browning, Nicholas J, Batatia, Ilyes, Horton, Joshua T, Kapil, Venkat, Witt, William C, Magdău, Ioan-Bogdan, Cole, Daniel J, Csányi, Gábor
Year of Publication 23.12.2023
Year of Publication 23.12.2023
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Journal Article
The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials
Batatia, Ilyes, Batzner, Simon, Kovács, Dávid Péter, Musaelian, Albert, Simm, Gregor N. C, Drautz, Ralf, Ortner, Christoph, Kozinsky, Boris, Csányi, Gábor
Year of Publication 13.05.2022
Year of Publication 13.05.2022
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Journal Article
Zero Shot Molecular Generation via Similarity Kernels
Rokas Elijošius, Zills, Fabian, Ilyes Batatia, Sam Walton Norwood, Dávid Péter Kovács, Holm, Christian, Csányi, Gábor
Published in arXiv.org (13.02.2024)
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Published in arXiv.org (13.02.2024)
Paper
Hyperactive Learning (HAL) for Data-Driven Interatomic Potentials
Cas van der Oord, Sachs, Matthias, Dávid Péter Kovács, Ortner, Christoph, Csányi, Gábor
Published in arXiv.org (07.11.2022)
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Published in arXiv.org (07.11.2022)
Paper
MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules
Dávid Péter Kovács, Moore, J Harry, Browning, Nicholas J, Ilyes Batatia, Horton, Joshua T, Kapil, Venkat, Witt, William C, Ioan-Bogdan Magdău, Cole, Daniel J, Csányi, Gábor
Published in arXiv.org (29.12.2023)
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Published in arXiv.org (29.12.2023)
Paper
Evaluation of the MACE Force Field Architecture: from Medicinal Chemistry to Materials Science
Kovacs, David Peter, Ilyes Batatia, Arany, Eszter Sara, Csanyi, Gabor
Published in arXiv.org (02.07.2023)
Published in arXiv.org (02.07.2023)
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