Continuous SUN (Stable, Unique, and Novel) Metric for Generative Modeling of Inorganic Crystals

ArXi:2510.12405v3 Announce Type: replace To address pressing scientific challenges such as climate change, increasingly sophisticated generative models are being developed to efficiently sample the large chemical space of potential functional materials. The proliferation of these models has necessitated the establishment of rigorous evaluation metrics. While uniqueness (U), novelty (N), and stability (S) of samples serve as standard metrics, their current formulations show several limitations.