On scientific understanding with artificial intelligence. - Mario Krenn; Robert Pollice; Si Yue Guo; Matteo Aldeghi; Alba Cervera-Lierta; Pascal Friederich; Gabriel dos Passos Gomes; Florian Häse; Adrian Jinich; AkshatKumar Nigam; Zhenpeng Yao; Alán Aspuru-Guzik (CoRR, 2022)

Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set. - Aaron G. Garrison; Javier Heras-Domingo; John R. Kitchin; Gabriel dos Passos Gomes; Zachary W. Ulissi; Samuel M. Blau (J. Chem. Inf. Model., 2023)