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Theoretical and Computational Chemistry

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Inverse QSAR

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2 results in Keywords: Inverse QSAR

Theoretical and Computational Chemistry

Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

Panagiotis-Christos Kotsias, Josep Arús-Pous, Hongming Chen, Ola Engkvist, Christian Tyrchan, Esben Jannik Bjerrum

Version 2 posted 25 November 2019

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Theoretical and Computational Chemistry

Construction of order-independent molecular fragments space with vector quantised graph autoencoder

Tagir Akhmetshin, Arkadii Lin, Timur Madzhidov, Alexandre Varnek

Version 1 posted 18 April 2023

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