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molecular discovery

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2 results in Keywords: molecular discovery

Theoretical and Computational Chemistry

Molecular Generation Targeting Desired Electronic Properties via Deep Generative Models

Qi Yuan, Alejandro Santana-Bonilla, Martijn Zwijnenburg, Kim Jelfs

Version 2 posted 23 December 2019

1,110

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Theoretical and Computational Chemistry

A Physics-Inspired Approach to the Understanding of Molecular Representations and Models

Luke Dicks, David Graff, Kirk Jordan, Connor Coley, Edward Pyzer-Knapp

Version 1 posted 11 December 2023

840

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