3 papers
physics.chem-ph2026
PackFlow: Generative Molecular Crystal Structure Prediction via Reinforcement Learning Alignment
Akshay Subramanian, Elton Pan, Juno Nam +6
Organic molecular crystals underpin technologies ranging from pharmaceuticals to organic electronics, yet predicting solid-state packing of molecules remains challenging because ca…
cs.LG2025
GoMS: Graph of Molecule Substructure Network for Molecule Property Prediction
Shuhui Qu, Cheolwoo Park
While graph neural networks have shown remarkable success in molecular property prediction, current approaches like the Equivariant Subgraph Aggregation Networks (ESAN) treat molec…
cond-mat.mtrl-sci2024
Efficient Generation of Molecular Clusters with Dual-Scale Equivariant Flow Matching
Akshay Subramanian, Shuhui Qu, Cheol Woo Park +3
Amorphous molecular solids offer a promising alternative to inorganic semiconductors, owing to their mechanical flexibility and solution processability. The packing structure of th…