Putting Chemical Knowledge to Work in Machine Learning for Reactivity
Machine learning has been used to study chemical reactivity for a long time in fields such as physical organic chemistry, chemometrics and cheminformatics. Recent advances in computer science have resulted in deep neural networks that can learn directly from the molecular structure. Neural networks...
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| Format: | Article |
| Language: | deu |
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Swiss Chemical Society
2023-02-01
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| Series: | CHIMIA |
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| Online Access: | https://www.chimia.ch/chimia/article/view/6224 |