Discovery of Novel Reticular Materials for Carbon Dioxide Capture using GFlowNets

Flaviu Cipcigan, Jonathan Booth, Rodrigo Neumann Barros Ferreira, Carine Ribeiro Dos Santos, Mathias B Steiner

Submission Track: Papers

Submission Category: AI-Guided Design

Keywords: GFlowNet, materials discovery, carbon capture, reticular materials

TL;DR: We train GFlowNets to discover 15 reticular materials outperforming state-of-art for carbon capture.

Abstract: Artificial intelligence holds promise to improve materials discovery. GFlowNets are an emerging deep learning algorithm with many applications in AI-assisted discovery. Using GFlowNets, we generate porous reticular materials, such as metal organic frameworks and covalent organic frameworks, for applications in carbon dioxide capture. We introduce a new Python package (matgfn) to train and sample GFlowNets. We use matgfn to generate the matgfn-rm dataset of novel and diverse reticular materials with gravimetric surface area above 5000 $m^2 /g$. We calculate single- and two-component gas adsorption isotherms for the top-100 candidates in matgfn-rm. These candidates are novel compared to the state-of-art ARC-MOF dataset and rank in the 90th percentile in terms of working capacity compared to the CoRE2019 dataset. We discover 15 hypothetical materials outperforming all materials in CoRE2019.

Digital Discovery Special Issue: Yes

Submission Number: 24