https://www.nature.com/articles/s41467-024-53751-y
"Machine learning has been successfully applied to chemical sciences for many decades1. In particular, molecular property prediction has been critical in successfully advancing material and drug discovery projects2. Nonetheless, a major challenge in this area still is to represent a molecule in a way that is compatible with machine learning algorithms with minimum information loss."
Méndez-Lucio, O., Nicolaou, C.A. & Earnshaw, B. MolE: a foundation model for molecular graphs using disentangled attention. Nat Commun 15, 9431 (2024). https://doi.org/10.1038/s41467-024-53751-y
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