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Improving molecular representation learning with metric learning-enhanced optimal transport
Training data are usually limited or heterogeneous in many chemical and biological applications. Existing machine learning models for chemistry and materials science fail to consider generalizing beyond training domains. In this article, we develop a novel optimal transport-based algorithm termed MR...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10140620/ https://www.ncbi.nlm.nih.gov/pubmed/37123438 http://dx.doi.org/10.1016/j.patter.2023.100714 |