A Gaussian process surrogate gate inserted between generative crystal models and property oracles matches or exceeds ungated fine-tuning while using roughly one-fifth the oracle calls for heat capacity and bulk modulus.
\ De Breuck , author H.-C
4 Pith papers cite this work. Polarity classification is still indexing.
4
Pith papers citing it
years
2026 4verdicts
UNVERDICTED 4representative citing papers
81-92% of chemically valid and metastable crystals from generative models are training duplicates or substitution-derived, with low-symmetry cases showing interpolation and high-symmetry cases showing memorization.
Hybrid two-stage optimization framework uses AI for peak/density tasks and physics constraints for robust PXRD crystal structure solving on complex or low-quality cases.
A survey of generative crystal modeling, multimodal learning, and closed-loop inverse design pipelines for crystalline solids, including failure modes and evaluation practices.
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Substitution-Based Analysis of Structural Novelty for Generative Models of Materials
81-92% of chemically valid and metastable crystals from generative models are training duplicates or substitution-derived, with low-symmetry cases showing interpolation and high-symmetry cases showing memorization.