Symmetry-Constrained Generation of Diverse Low-Bandgap Molecules with Monte Carlo Tree Search

Chem. Sci., 2025, Accepted Manuscript DOI: 10.1039/D4SC08675A, Edge Article Akshay Subramanian, James Damewood, Juno Nam, Kevin P Greenman, Avni Singhal, Rafael Gomez-Bombarelli 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...