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cs.LG2025
Guiding Generative Models to Uncover Diverse and Novel Crystals via Reinforcement Learning
Hyunsoo Park, Aron Walsh
Discovering functional crystalline materials entails navigating an immense combinatorial design space. While recent advances in generative artificial intelligence have enabled the…
cs.LG2025
Continuous SUN (Stable, Unique, and Novel) Metric for Generative Modeling of Inorganic Crystals
Masahiro Negishi, Hyunsoo Park, Kinga O. Mastej +1
To address pressing scientific challenges such as climate change, increasingly sophisticated generative models are being developed to efficiently sample the large chemical space of…