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Theoretical and Computational Chemistry

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tanimoto similarity

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3 results in Keywords: tanimoto similarity

Theoretical and Computational Chemistry

Transformer Neural Network-Based Molecular Optimization Using General Transformations

Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist

Version 1 posted 18 November 2021

826

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Theoretical and Computational Chemistry

Exhaustive local chemical space exploration using a transformer model

Alessandro Tibo, Jiazhen He, Jon Paul Janet, Eva Nittinger, Ola Engkvist

Version 2 posted 22 May 2024

1,620

Downloads

Theoretical and Computational Chemistry

RISC and Dense Fingerprints

Version 1 posted 04 June 2019

807

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1

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