Evaluating large language models for inverse semiconductor design

Abstract

Large Language Models (LLMs) with generative capabilities have garnered significant attention in various domains, including materials science. However, systematically evaluating their performance for structure generation tasks remains a major challenge. In this study, we fine-tune multiple LLMs on various density functional theory (DFT) datasets (including superconducting and semiconducting materials at different levels of DFT theory) and apply quantitative metrics to benchmark their effectiveness. Among the models evaluated, the Mistral 7 billion parameter model demonstrated excellent performance across several metrics. Leveraging this model, we generated candidate semiconductors and further screened them using a graph neural network property prediction model and validated them with DFT. Starting from nearly 100 000 generated candidates, we identified six semiconductor materials near the convex hull with DFT that were not present in any known datasets, one of which was found to be dynamically stable (Na₃S₂). This study demonstrates the effectiveness of a pipeline spanning fine-tuning, evaluation, generation, and validation for accelerating inverse design and discovery in computational materials science.