Limitations of representation learning in small molecule property prediction

Ana Laura Dias, Latimah Bustillo and Tiago Rodrigues ()
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Ana Laura Dias: Universidade de Lisboa
Latimah Bustillo: Universidade de Lisboa
Tiago Rodrigues: Universidade de Lisboa

Nature Communications, 2023, vol. 14, issue 1, 1-2

Abstract: Representation learning is making inroads into drug discovery. A study in Nature Communications 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.

Date: 2023
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DOI: 10.1038/s41467-023-41967-3

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