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Theoretical and Computational Chemistry

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Generative Topographic Mapping

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3 results in Keywords: Generative Topographic Mapping

Theoretical and Computational Chemistry

Inverse QSAR: reversing descriptor-driven prediction pipeline using attention-based conditional variational autoencoder (ACoVAE)

William Bort, Daniyar Mazitov, Dragos Horvath, Fanny Bonachera, Arkadii Lin, Gilles Marcou, Igor Baskin, Timur Madzhidov, Alexandre Varnek

Version 1 posted 26 August 2022

581

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Theoretical and Computational Chemistry

The chemical library space and its application to DNA-Encoded Libraries

Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Alexandre Varnek

Version 1 posted 06 February 2023

595

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1

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Theoretical and Computational Chemistry

From High Dimensions to Human Comprehension: Exploring Dimensionality Reduction for Chemical Space Visualization

Alexey Orlov, Tagir Akhmetshin, Dragos Horvath, Gilles Marcou, Alexandre Varnek

Version 1 posted 16 August 2024

448

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1

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