Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials. - Peter Bjørn Jørgensen; Karsten Wedel Jacobsen; Mikkel N. Schmidt (CoRR, 2018)

Bayesian optimization of atomic structures with prior probabilities from universal interatomic potentials. - Peder Lyngby; Casper Larsen; Karsten Wedel Jacobsen (CoRR, 2024)