Less can be more for predicting properties with large language models

Abstract

Predicting properties from coordinate-category data -- sets of vectors paired with categorical information -- is fundamental to computational science. In materials science, this challenge manifests as predicting properties like formation energies or elastic moduli from crystal structures comprising atomic positions (vectors) and element types (categorical information). While large language models (LLMs) have increasingly been applied to such tasks, with researchers encoding structural data as text, optimal strategies for achieving reliable predictions remain elusive. Here, we report fundamental limitations in LLM's ability to learn from coordinate information in coordinate-category data. Through systematic experiments using synthetic datasets with tunable coordinate and category contributions, combined with a comprehensive benchmarking framework (MatText) spanning multiple representations and model scales, we find that LLMs consistently fail to capture coordinate information while excelling at category patterns. This geometric blindness persists regardless of model size (up to 70B parameters), dataset scale (up to 2M structures), or text representation strategy. Our findings suggest immediate practical implications: for materials property prediction tasks dominated by structural effects, specialized geometric architectures consistently outperform LLMs by significant margins, as evidenced by a clear "GNN-LM wall" in performance benchmarks. Based on our analysis, we provide concrete guidelines for architecture selection in scientific machine learning, while highlighting the critical importance of understanding model inductive biases when tackling scientific prediction problems.