Surrogate-Based Black-Box Optimization Method for Costly Molecular Properties

AI-assisted molecular optimization is a very active research field as it is expected to provide the next-generation drugs and molecular materials. An important difficulty is that the properties to be optimized rely on costly evaluations. Machine learning methods are investigated with success to pred...

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Hauptverfasser:	Leguy, Jules, Cauchy, Thomas, Duval, Beatrice, Da Mota, Benoit
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer Science - Artificial Intelligence Computer Science - Learning
Online-Zugang:	Volltext bestellen
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