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)

How to do impactful research in artificial intelligence for chemistry and materials science. - Austin H. Cheng; Cher Tian Ser; Marta Skreta; Andrés Guzmán-Cordero; Luca A. Thiede; Andreas Burger; Abdulrahman Aldossary; Shi Xuan Leong; Sergio Pablo-García; Felix Strieth-Kalthoff; Alán Aspuru-Guzik (CoRR, 2024)