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.
Matminer: An open source toolkit for materi- als data mining.Computational Materials Science, 152:60–69, 2018
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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.