Realistic molecule optimization on a learned graph manifold

Deep learning based molecular graph generation and optimization has recently been attracting attention due to its great potential for de novo drug design. On the one hand, recent models are able to efficiently learn a given graph distribution, and many approaches have proven very effective to produc...

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Hauptverfasser:	Brossard, Rémy, Frigo, Oriel, Dehaene, David
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer Science - Learning Physics - Chemical Physics
Online-Zugang:	Volltext bestellen
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