ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields. - João Morado; Paul N. Mortenson; Marcel L. Verdonk; Richard A. Ward; Jonathan W. Essex; Chris-Kriton Skylaris (J. Chem. Inf. Model., 2021)

Large Scale Training of Graph Neural Networks for Optimal Markov-Chain Partitioning Using the Kemeny Constant. - Sam Alexander Martino; João Morado; Chenghao Li; Zhenghao Lu; Edina Rosta (CoRR, 2023)

Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins. - João Morado; Paul N. Mortenson; J. Willem M. Nissink; Jonathan W. Essex; Chris-Kriton Skylaris (J. Chem. Inf. Model., 2023)