Symmetry-Constrained Generation of Diverse Low-Bandgap Molecules with Monte Carlo Tree Search
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D4SC08675A.pdf
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Author(s)
Subramanian, Akshay
Damewood, James
Nam, Juno
Greenman, Kevin P.
Singhal, Avni P.
Gómez-Bombarelli, Rafael
Date Issued
May 12, 2025
Journal
Chemical Science
Publisher
Royal Society of Chemistry
Citation
Subramanian, Akshay, Damewood, James, Nam, Juno, Greenman, Kevin P., Singhal, Avni P. et al. 2025. "Symmetry-Constrained Generation of Diverse Low-Bandgap Molecules with Monte Carlo Tree Search." Chemical Science, (23).
Version
Final published version
Abstract
Organic optoelectronic materials are a promising avenue for next-generation electronic devices due to their solution processability, mechanical flexibility, and tunable electronic properties. In particular, near-infrared (NIR) sensitive molecules have unique applications in night-vision equipment and biomedical imaging. Molecular engineering has played a crucial role in developing non-fullerene acceptors (NFAs) such as the Y-series molecules, which feature a rigid fused-ring electron donor core flanked by electron-deficient end groups, leading to strong intramolecular charge-transfer and extended absorption into the NIR region. However, systematically designing molecules with targeted optoelectronic properties while ensuring synthetic accessibility remains a challenge. To address this, we leverage structural priors from domain-focused, patent-mined datasets of organic electronic molecules using a symmetry-aware fragment decomposition algorithm and a fragment-constrained Monte Carlo Tree Search (MCTS) generator. Our approach generates candidates that retain symmetry constraints from the patent dataset, while also exhibiting red-shifted absorption, as validated by TD-DFT calculations.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Massachusetts Institute of Technology. Department of Chemical Engineering
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DOI of Published Version
https://doi.org/10.1039/D4SC08675A
