Graph Neural Network Generated Metal-Organic Frameworks for Carbon Capture (Proposals Track)

Zikri Bayraktar (Schlumberger Doll Research); Shahnawaz Molla (Schlumberger Doll Research); Sharath Mahavadi (Schlumberger Doll Research)

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Generative Modeling Chemistry & Materials


The level of carbon dioxide (CO2) in our atmosphere is rapidly rising and is projected to double today‘s levels to reach 1,000 ppm by 2100 under certain scenarios, primarily driven by anthropogenic sources. Technology that can capture CO2 from anthropogenic sources, remove from atmosphere and sequester it at the gigaton scale by 2050 is required stop and reverse the impact of climate change. Metal-organic frameworks (MOFs) have been a promising technology in various applications including gas separation as well as CO2 capture from point-source flue gases or removal from the atmosphere. MOFs offer unmatched surface area through their highly porous crystalline structure and MOF technology has potential to become a leading adsorption-based CO2 separation technology providing high surface area, structure stability and chemical tunability. Due to its complex structure, MOF crystal structure (atoms and bonds) cannot be easily represented in tabular format for machine learning (ML) applications whereas graph neural networks (GNN) have already been explored in representation of simpler chemical molecules. In addition to difficulty in MOF data representation, an infinite number of combinations can be created for MOF crystals, which makes ML applications more suitable to alleviate dependency on subject matter experts (SME) than conventional computational methods. In this work, we propose training of GNNs in variational autoencoder (VAE) setting to create an end-to-end workflow for the generation of new MOF crystal structures directly from the data within the crystallographic information files (CIFs) and conditioned by additional CO2 performance values.