Uncertainty Estimation in Deep Learning‐Based Property Models: Graph Neural Networks Applied to The Critical Properties
Uncertainty Estimation in Deep Learning‐Based Property Models: Graph Neural Networks Applied to The Critical Properties
Adem R. N. Aouichaoui,Seyed Soheil,J. Abildskov,Gürkan Sin
2022
25 Citations
TLDR
This work applies two graph-based models to model the critical-temperature, pressure, and volume and applies three techniques (the bootstrap, the ensemble, and the dropout) to quantify the prediction uncertainty.