Mathematical Optimization in Machine Learning for Computational Chemistry
Machine learning (ML) is transforming computational chemistry by accelerating molecular simulations, property prediction, and inverse design. Central to this transformation is mathematical optimization, which underpins nearly every stage of model development, from training neural networks and tuning...
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| Format: | Article |
| Language: | English |
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MDPI AG
2025-07-01
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| Series: | Computation |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-3197/13/7/169 |
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