Development of a pKa predictor (pKaLearn) by leveraging teaching experience to improve machine learning
Abstract Machine learning (ML) is gaining momentum in chemistry for the prediction of various molecular properties. However, these models are often trained on relatively scarce, sometimes low-quality data, resulting in what we describe as memorization (rather than learning) and poorly generalizable...
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| Hlavní autoři: | , , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
Nature Portfolio
2026-03-01
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| Edice: | Communications Chemistry |
| On-line přístup: | https://doi.org/10.1038/s42004-026-01983-y |
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