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Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining
Machine learning (ML) methods have great potential to transform chemical discovery by accelerating the exploration of chemical space and drawing scientific insights from data. However, modern chemical reaction ML models, such as those based on graph neural networks (GNNs), must be trained on a large...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8809395/ https://www.ncbi.nlm.nih.gov/pubmed/35222929 http://dx.doi.org/10.1039/d1sc06515g |