Limitations of representation learning in small molecule property prediction.

Nat Commun

Research Institute for Medicines (iMed), Faculdade de Farmácia, Universidade de Lisboa, Lisbon, Portugal.

Published: October 2023

Representation learning is making inroads into drug discovery. A study in emphasizes multiple limitations in property prediction. The results suggest that continued research and improvements are required for this specific area that coalesces machine learning and molecular medicine.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10575963PMC
http://dx.doi.org/10.1038/s41467-023-41967-3DOI Listing

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