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Denoise Pretraining on Nonequilibrium Molecules for Accurate and Transferable Neural Potentials
[Image: see text] Recent advances in equivariant graph neural networks (GNNs) have made deep learning amenable to developing fast surrogate models to expensive ab initio quantum mechanics (QM) approaches for molecular potential predictions. However, building accurate and transferable potential model...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10413865/ https://www.ncbi.nlm.nih.gov/pubmed/37390120 http://dx.doi.org/10.1021/acs.jctc.3c00289 |