51 citations · 53 across the 3 of their papers we have counts for
3 papers
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…
Learning Ordering in Crystalline Materials with Symmetry-Aware Graph Neural Networks
Jiayu Peng, James Damewood, Jessica Karaguesian +2
Graph convolutional neural networks (GCNNs) have become a machine learning workhorse for screening the chemical space of crystalline materials in fields such as catalysis and energ…
Machine-learning-accelerated simulations to enable automatic surface reconstruction
Xiaochen Du, James K. Damewood, Jaclyn R. Lunger +4
Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. By combining energies from electronic structure with statistical mechanics, a…