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GEOM, energy-annotated molecular conformations for property prediction and molecular generation
Machine learning (ML) outperforms traditional approaches in many molecular design tasks. ML models usually predict molecular properties from a 2D chemical graph or a single 3D structure, but neither of these representations accounts for the ensemble of 3D conformers that are accessible to a molecule...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9023519/ https://www.ncbi.nlm.nih.gov/pubmed/35449137 http://dx.doi.org/10.1038/s41597-022-01288-4 |