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Theoretical and Computational Chemistry

Transformer-CNN: Fast and Reliable Tool for QSAR

Pavel Karpov, Guillaume Godin, Igor Tetko

Version 1 posted 21 October 2019

939

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Theoretical and Computational Chemistry

Modelling local and general quantum mechanical properties with attention-based pooling

David Buterez, Jon Paul Janet, Steven J. Kiddle, Dino Oglic, Pietro Liò

Version 1 posted 08 June 2023

273

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Materials Science

Structure to Property: Machine Learning Methods for Predicting Electronic Properties of Crystals

Shokirbek Shermukhamedov, Dilorom Mamurjonova, Thana Maihom, Michael Probst

Version 1 posted 29 November 2023

343

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1

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