Prediction of $\textrm{CO}_2$ Adsorption in Nano-Pores with Graph Neural Networks
We investigate the graph-based convolutional neural network approach for predicting and ranking gas adsorption properties of crystalline Metal-Organic Framework (MOF) adsorbents for application in post-combustion capture of $\textrm{CO}_2$. Our model is based solely on standard structural input files containing atomistic descriptions of the adsorbent material candidates. We construct novel methodological extensions to match the prediction accuracy of classical machine learning models that were built with hundreds of features at much higher computational cost. Our approach can be more broadly applied to optimize gas capture processes at industrial scale.
PDF AbstractTasks
Datasets
Add Datasets
introduced or used in this paper
Results from the Paper
Submit
results from this paper
to get state-of-the-art GitHub badges and help the
community compare results to other papers.
Methods
No methods listed for this paper. Add
relevant methods here
