Integer linear programming for unsupervised training set selection in molecular machine learning
Integer linear programming (ILP) is an elegant approach to solve linear optimization problems, naturally described using integer decision variables. Within the context of physics-inspired machine learning (ML) applied to chemistry, we demonstrate the relevance of an ILP formulation to select molecul...
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| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2025-01-01
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| Series: | Machine Learning: Science and Technology |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2632-2153/adcd38 |
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