Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks. - Sergio Pablo-García; Santiago Morandi; Rodrigo A. Vargas-Hernández; Kjell Jorner; Zarko Ivkovic; Núria López; Alán Aspuru-Guzik (Nat. Comput. Sci., 2023)

Quantum Deep Equilibrium Models. - Philipp Schleich; Marta Skreta; Lasse Bjørn Kristensen; Rodrigo A. Vargas-Hernández; Alán Aspuru-Guzik (NeurIPS, 2024)

GFlowNets for Hamiltonian decomposition in groups of compatible operators. - Isaac L. Huidobro-Meezs; Jun Dai; Guillaume Rabusseau; Rodrigo A. Vargas-Hernández (CoRR, 2024)

Leveraging normalizing flows for orbital-free density functional theory. - Alexandre de Camargo; Ricky T. Q. Chen; Rodrigo A. Vargas-Hernández (Mach. Learn. Sci. Technol., 2024)