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Transfer learning based on atomic feature extraction for the prediction of experimental 13 C chemical shifts

by Ivković, Žarko, Jover, Jesús, Harvey, Jeremy
Published in Digital discovery (07.11.2024)

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Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks

by Pablo-García, Sergio, Morandi, Santiago, Vargas-Hernández, Rodrigo A, Jorner, Kjell, Ivković, Žarko, López, Núria, Aspuru-Guzik, Alán
Published in Nature Computational Science (01.05.2023)

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Journal Article

Transfer learning based on atomic feature extraction for the prediction of experimental 13 C chemical shifts

Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks

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