UNIQUE: A Framework for Uncertainty Quantification Benchmarking

Machine learning (ML) models have become key in decision-making for many disciplines, including drug discovery and medicinal chemistry. ML models are generally evaluated prior to their usage in high-stakes decisions, such as compound synthesis or experimental testing. However, no ML model is robust...

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Veröffentlicht in:	Journal of chemical information and modeling 2024-11, Vol.64 (22), p.8379-8386
Hauptverfasser:	Lanini, Jessica, Huynh, Minh Tam Davide, Scebba, Gaetano, Schneider, Nadine, Rodríguez-Pérez, Raquel
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Application Note Benchmarking Benchmarks Chemical synthesis Datasets Drug Discovery - methods Estimates Machine Learning Predictions Robustness Uncertainty
Online-Zugang:	Volltext
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