Equivariant learning leveraging geometric invariances in 3D molecular conformers for accurate prediction of quantum chemical properties
Abstract Deciphering the intricate interplay between the three-dimensional geometrical conformation of molecules and their thermodynamic properties is a central quest in molecular chemistry, with far-reaching implications spanning diverse domains from molecular biology to medicine. In this study, we...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-07-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-025-09842-x |
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