Gas adsorption meets deep learning: voxelizing the potential energy surface of metal-organic frameworks

Abstract

Abstract Intrinsic properties of metal-organic frameworks (MOFs), such as their ultra porosity and high surface area, deem them promising solutions for problems involving gas adsorption. Nevertheless, due to their combinatorial nature, a huge number of structures is feasible which renders cumbersome the selection of the best candidates with traditional techniques. Recently, machine learning approaches have emerged as efficient tools to deal with this challenge, by allowing researchers to rapidly screen large databases of MOFs via predictive models. The performance of the latter is tightly tied to the mathematical representation of a material, thus necessitating the use of informative descriptors. In this work, a generalized framework to predict gaseous adsorption properties is presented, using as one and only descriptor the capstone of chemical information: the potential energy surface (PES). In order to be machine understandable, the PES is voxelized and subsequently a 3D convolutional neural network (CNN) is exploited to process this 3D energy image. As a proof of concept, the proposed pipeline is applied on predicting $${\hbox {CO}_{2}}$$ CO 2 uptake in MOFs. The resulting model outperforms a conventional model built with geometric descriptors and requires two orders of magnitude less training data to reach a given level of performance. Moreover, the transferability of the approach to different host-guest systems is demonstrated, examining $${\hbox {CH}_4}$$ CH 4 uptake in COFs. The generic character of the proposed methodology, inherited from the PES, renders it applicable to fields other than reticular chemistry.