most citedKnown Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules

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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…