MOTIF: LLM-Defined Material Taxonomies for OOD Property Prediction via Invariant Feature Selection

원문 초록

Out-of-distribution (OOD) generalization remains a central challenge in materials property prediction, where models must extrapolate to novel chemistries beyond the training distribution. While large language models (LLMs) have demonstrated strong scientific reasoning, their direct use for quantitative prediction remains limited. To address this, we systematically evaluate multiple roles for LLM assistance, finding that only taxonomy-based grouping consistently improves OOD generalization over a strong kNN+GBT baseline. Building on this, we here propose MOTIF, a framework that leverages LLMs not as predictors, but as generators of candidate taxonomies that partition materials into chemically meaningful environments. These taxonomies are evaluated via training-only pseudo-OOD validation, and only those that improve generalization are retained. Invariant feature selection is then applied within each accepted taxonomy, followed by gated aggregation across taxonomies. We evaluate on 2D halide perovskites, where bandgap prediction must generalize across distinct organic spacer families. On this benchmark, MOTIF reduces mean OOD MAE from 0.122 to 0.111 eV. Under a frozen dev/test protocol, the deployable configuration further improves errors from 0.123 to 0.117 eV (electronic bandgap) and from 0.181 to 0.173 eV (optical bandgap). Beyond this primary task, we validate transferability across additional materials datasets, including 3D perovskite solar cell efficiencies and Matbench benchmarks with structure-based splits. Across domains, MOTIF consistently improves robustness under distribution shift, outperforming expert-defined groupings, rule-based heuristics, and clustering baselines, while remaining competitive with strong classical selection methods. These results demonstrate that LLMs are most effective not as predictors, but as tools for discovering structure in data.