Showing physics.chem-phShow all
2 papers · 1 filter
physics.chem-ph2025
Transferable Learning of Reaction Pathways from Geometric Priors
Juno Nam, Miguel Steiner, Max Misterka +3
Identifying minimum-energy paths (MEPs) is crucial for understanding chemical reaction mechanisms but remains computationally demanding. We introduce MEPIN, a scalable machine-lear…
physics.chem-ph2024
Symmetry-Constrained Generation of Diverse Low-Bandgap Molecules with Monte Carlo Tree Search
Akshay Subramanian, James Damewood, Juno Nam +3
Organic optoelectronic materials are a promising avenue for next-generation electronic devices due to their solution processability, mechanical flexibility, and tunable electronic…