Transferability of atom-based neural networks
Machine-learning models in chemistry—when based on descriptors of atoms embedded within molecules—face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across chemical compound space. In the present work, we make use of ad...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2024-01-01
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| Series: | Machine Learning: Science and Technology |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2632-2153/ad9709 |
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