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Theoretical and Computational Chemistry

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Ross Irwin

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Theoretical and Computational Chemistry

PySMILESUtils – Enabling deep learning with the SMILES chemical language

Esben Bjerrum, Tobias Rastemo, Ross Irwin, Christos Kannas, Samuel Genheden

Version 1 posted 29 June 2021

3,555

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2

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Theoretical and Computational Chemistry

Chemformer: A Pre-Trained Transformer for Computational Chemistry

Ross Irwin, Spyridon Dimitriadis, Jiazhen He, Esben Bjerrum

Version 1 posted 15 July 2021

5,163

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