56 citations · 128 across the 4 of their papers we have counts for
4 papers
Deep Ensembles vs. Committees for Uncertainty Estimation in Neural-Network Force Fields: Comparison and Application to Active Learning
Jesús Carrete, Hadrián Montes-Campos, Ralf Wanzenböck +2
A reliable uncertainty estimator is a key ingredient in the successful use of machine-learning force fields for predictive calculations. Important considerations are correlation wi…
A Differentiable Neural-Network Force Field for Ionic Liquids
Hadrián Montes-Campos, Jesús Carrete, Sebastian Bichelmaier +2
We present NeuralIL, a model for the potential energy of an ionic liquid that accurately reproduces first-principles results with orders-of-magnitude savings in computational cost.…
Two-dimensional pattern formation in ionic liquids confined between graphene walls
Hadrián Montes-Campos, José Manuel Otero-Mato, Trinidad Méndez-Morales +4
We perform molecular dynamics simulations of ionic liquids confined between graphene walls under a large variety of conditions (pure ionic liquids, mixtures with water and alcohols…
Molecular dynamics simulation of behaviour of water in nano-confined ionic liquid--water mixtures
Borja Docampo-Álvarez, Victor Gómez-González, Hadrián Montes-Campos +8
This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement between graphene sheets. By means of molecu…