Out-of-the-Box Tabular Foundation Models for Bayesian Optimization in Materials Discovery

원문 초록

Bayesian optimization is widely used in active learning loops for materials science. Gaussian processes serve as the de-facto surrogate model family, but require task-dependent kernel choices and can lack the modeling capacity for complex relationships. Tabular foundation models (TFMs) have recently emerged as the state-of-the-art for predictive tasks on structured data, without requiring bespoke kernels or hyperparameter tuning. We evaluate two TFMs, TabPFN and TabICL, as out-of-the-box surrogate models on two standard materials science benchmarks, comparing against a large field of baselines encompassing Gaussian processes, random forests, and CatBoost. Our findings indicate that TFMs are highly competitive surrogate models across the two benchmarks, without task-specific training for active learning or GP kernel selection. Our results motivate developing TFMs further as surrogates for active learning in materials discovery.