Akshay Subramanian

Symmetry-constrained generation of diverse low-bandgap molecules with Monte Carlo tree search Organic optoelectronic materials are a promising avenue for next-generation electronic devices due to their solution processability, mechanical flexibility, and tunable electronic properties. In parti...

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We constrain the molecular generation space to follow the "symmetry" of molecules from patents. Achieved with "symmetry-aware" fragment decomposition, and a constrained Monte Carlo Tree Search generator.
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