Pretrained E(3)-equivariant message-passing neural networks with multi-level representations for organic molecule spectra prediction
Abstract Fast and accurate spectral prediction plays a crucial role in molecular design within fields such as pharmaceutical and materials science. Nevertheless, predicting molecular spectra typically requires quantum chemistry calculations, posing significant challenges for fast predictions and hig...
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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: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01698-z |
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