2025/07/07 by Bowen Hou, Hou, Bowen, Xian Xu +4
Materials Science · Physics and Astronomy · #2D Materials and Applications #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Quantum many-body systems
paper · pdf · doi:10.48550/arxiv.2507.05480
openalex publication_date 2025/07/07 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Recently, radical progress in machine learning (ML) has revolutionized computational materials science, enabling unprecedentedly rapid materials discovery and property prediction, but the quantum many-body problem -- which is the key to understanding excited-state properties, ranging from transport to optics -- remains challenging due to the complexity of the nonlocal and energy-dependent interactions. Here, we propose a symmetry-aware, grid-free, transformer-based model, MBFormer, that is designed to learn the entire many-body hierarchy directly from mean-field inputs, exploiting the attention mechanism to accurately capture many-body correlations between mean-field states. As proof of principle, we demonstrate the capability of MBFormer in predicting results based on the GW plus Bethe Salpeter equation (GW-BSE) formalism, including quasiparticle energies, exciton energies, exciton oscillator strengths, and exciton wavefunction distribution. Our model is trained on a dataset of 721 two-dimensional materials from the C2DB database, achieving state-of-the-art performance with a low prediction mean absolute error (MAE) on the order of 0.1-0.2 eV for state-level quasiparticle and exciton energies across different materials. Moreover, we show explicitly that the attention mechanism plays a crucial role in capturing many-body correlations. Our framework provides an end-to-end platform from ground states to general many-body prediction in real materials, which could serve as a foundation model for computational materials science.