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Péter Kovács

3 results in Authors: Péter Kovács

Theoretical and Computational Chemistry

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

David Peter Kovacs, Cas van der Oord, Jiri Kucera, Alice Allen, Daniel Cole, Christoph Ortner, Gabor Csanyi

Version 4 posted 12 October 2021

2,190

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Theoretical and Computational Chemistry

LoGAN: Local generative adversarial network for novel structure prediction

Péter Kovács, Esther Heid, Jasper De Landsheere, Georg K. H. Madsen

Version 2 posted 03 July 2024

410

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Theoretical and Computational Chemistry

Quantitative Interpretation Explains Machine Learning Models for Chemical Reaction Prediction and Uncovers Bias

David Peter Kovacs, William McCorkindale, Alpha Lee

Version 1 posted 08 October 2020

577

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