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cs.LG2026
Packora: Systematic Design for Generative Molecular Crystal Structure Prediction
Nayoung Kim, Kiyoung Seong, Sungsoo Ahn
Molecular crystal structure prediction (CSP) is important in pharmaceuticals, agrochemicals, and organic electronics, where subtle differences in molecular conformation and packing…
cs.LG2026
Discovering Crystal Structure Prediction Algorithms with an AI Co-Scientist
Kiyoung Seong, Nayoung Kim, Sungsoo Ahn
We introduce Human-AI Co-discovery system (HACO) for scientific algorithm discovery through cross-domain search and sparse human steering. Starting from the goal of generating crys…