TY  - JOUR 
AU  - García-Andrade, X.
AU  - García Tahoces, Pablo
AU  - Pérez-Ríos, J.
AU  - Martínez Núñez, E.
PY  - 2023
SN  - 1520-5215
UR  - http://hdl.handle.net/20.500.11940/21137
AB  - Different machine learning (ML) models are proposed in the present work to predict density functional theory-quality barrier heights (BHs) from semiempirical quantum mechanical (SQM) calculations. The ML models include a multitask deep neural network,...
LA  - eng
TI  - Barrier Height Prediction by Machine Learning Correction of Semiempirical Calculations
DO  - 10.1021/acs.jpca.2c08340
T2  - Journal of Physical Chemistry A
M2  - 2274
VL  - 127
ER  -