Coste, Amaury;Slejko, Ema;Zavadlav, Julija;Praprotnik, Matej
Developing an Implicit Solvation Machine Learning Model for Molecular Simulations of Ionic Media
Journal of Chemical Theory and Computation
2023

Thaler, Stephan
Advances in Neural Network Potentials for Molecular Dynamics Simulations: Physics-Informed Training and Uncertainty Quantification
2023
Dissertation
172 p.

Thaler, Stephan;Doehner, Gregor;Zavadlav, Julija
Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls
Journal of Chemical Theory and Computation
2023
19
14
4520–4532