Accessing the Usefulness of Atomic Adsorption Configurations in Predicting the Adsorption Properties of Molecules with Machine Learning

We present a systematic study into the effect of adding atomic adsorption configurations into the training and validation dataset for a neural network ’s predictions of the adsorption energies of small... The content of this RSS Feed (c) The Royal Society of Chemistry
Source: RSC - Phys. Chem. Chem. Phys. latest articles - Category: Chemistry Authors: Source Type: research