Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES

Inverse design allows the generation of molecules with desirable physical quantities using property optimization. Deep generative models have recently been applied to tackle inverse design, as they possess the ability to optimize molecular properties directly through structure modification using gra...

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Veröffentlicht in:	Chemical science (Cambridge) 2021-04, Vol.12 (2), p.779-79
Hauptverfasser:	Nigam, AkshatKumar, Pollice, Robert, Krenn, Mario, Gomes, Gabriel dos Passos, Aspuru-Guzik, Alán
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Chemistry Interpolation Inverse design Machine learning Molecular structure Optimization Photovoltaic cells Training
Online-Zugang:	Volltext
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