A multi-task graph model scores crystals for dynamical stability and enriches stable generative candidates ~2.7× on PhononBench and up to ~5–6× under hard DFT screening.
AI-Driven Inverse Design of Materials: Past, Present, and Future
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PhononScore: a phonon-aware scoring function for dynamical stability
A multi-task graph model scores crystals for dynamical stability and enriches stable generative candidates ~2.7× on PhononBench and up to ~5–6× under hard DFT screening.