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.
High-throughput screening of inorganic com- pounds for the discovery of novel dielectric and op- tical materials.Scientific Data, 4(1):160134, 2017
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Surrogate-Gated Generation and Foundation-Model Embeddings for Bayesian Materials Design
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.