Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules

por Lupo Pasini, Massimiliano, Mehta, Kshitij, Yoo, Pilsun, Irle, Stephan
Publicado 2023

Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules

por Choi, Jong Youl, Zhang, Pei, Mehta, Kshitij, Blanchard, Andrew, Lupo Pasini, Massimiliano
Publicado 2022

Deep learning workflow for the inverse design of molecules with specific optoelectronic properties

por Yoo, Pilsun, Bhowmik, Debsindhu, Mehta, Kshitij, Zhang, Pei, Liu, Frank, Lupo Pasini, Massimiliano, Irle, Stephan
Publicado 2023