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  4. Inverse design of metal-organic frameworks for direct air capture of CO2via deep reinforcement learning
 
research article

Inverse design of metal-organic frameworks for direct air capture of CO2via deep reinforcement learning

Park, Hyunsoo
•
Majumdar, Sauradeep  
•
Zhang, Xiaoqi  
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March 12, 2024
Digital Discovery

The combination of several interesting characteristics makes metal-organic frameworks (MOFs) a highly sought-after class of nanomaterials for a broad range of applications like gas storage and separation, catalysis, drug delivery, and so on. However, the ever-expanding and nearly infinite chemical space of MOFs makes it extremely challenging to identify the most optimal materials for a given application. In this work, we present a novel approach using deep reinforcement learning for the inverse design of MOFs, our motivation being designing promising materials for the important environmental application of direct air capture of CO2 (DAC). We demonstrate that our reinforcement learning framework can successfully design MOFs with critical characteristics important for DAC. The reinforcement learning framework uniquely integrates two separate predictive models within its structure, uncovering two distinct subspaces in the MOF chemical space: one with high CO2 heat of adsorption and the other with preferential adsorption of CO2 from humid air, with few structures having both characteristics. Our model can thus serve as an essential tool for the rational design and discovery of materials for different target properties and applications.

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Type
research article
DOI
10.1039/d4dd00010b
Web of Science ID

WOS:001189845500001

Author(s)
Park, Hyunsoo
Majumdar, Sauradeep  
Zhang, Xiaoqi  
Kim, Jihan
Smit, Berend  
Date Issued

2024-03-12

Publisher

Royal Soc Chemistry

Published in
Digital Discovery
Subjects

Physical Sciences

•

Technology

•

Force-Field

•

Co2

•

Construction

•

Adsorption

•

Storage

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSMO  
FunderGrant Number

National Research Foundation of Korea

Grantham Foundation for the Protection of the Environment to RMI's climate tech accelerator program

2021M3A7C208974513

National Research Foundation of Korea (NRF)

Available on Infoscience
April 17, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/207261
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