Atomistic simulations are an important tool in materials modeling. Interatomic potentials (IPs)
are at the heart of such molecular models, and the accuracy of a model's predictions …

Multitask inference offers an efficient approach to bringing together multiple sources of
information to train a surrogate model to predict chemical properties. In this thesis, we …

Los cálculos computacionales son una herramienta que nos permite profundizar en las
propiedades de los nanomateriales. En el presente trabajo de investigación, se diseñó …