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Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias
Organic synthesis remains a major challenge in drug discovery. Although a plethora of machine learning models have been proposed as solutions in the literature, they suffer from being opaque black-boxes. It is neither clear if the models are making correct predictions because they inferred the salie...
Wedi'i Gadw mewn:
| Cyhoeddwyd yn: | Nat Commun |
|---|---|
| Prif Awduron: | , , |
| Fformat: | Artigo |
| Iaith: | Inglês |
| Cyhoeddwyd: |
Nature Publishing Group UK
2021
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| Pynciau: | |
| Mynediad Ar-lein: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7966799/ https://ncbi.nlm.nih.gov/pubmed/33727552 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-021-21895-w |
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