Multimodal Crystal Flow: Any-to-Any Modality Generation for Unified Crystal Modeling

摘要

Crystal modeling spans a family of conditional and unconditional generation tasks across different modalities, including crystal structure prediction (CSP) and *de novo* generation (DNG). While recent deep generative models have shown promising performance, they remain largely task-specific, lacking a unified framework that shares crystal representations across different generation tasks. To address this limitation, we propose *Multimodal Crystal Flow (MCFlow)*, a unified multimodal flow model that realizes multiple crystal generation tasks as distinct inference trajectories via independent time variables for atom types and crystal structures. To enable multimodal flow in a standard transformer model, we introduce a composition- and symmetry-aware atom ordering with hierarchical permutation augmentation, injecting strong compositional and crystallographic priors without explicit structural templates. Experiments on the MP-20 and MPTS-52 benchmarks show that MCFlow achieves competitive performance against task-specific baselines across multiple crystal generation tasks. Our code and inference trajectories are available at [https://anonymous.4open.science/r/mcflow-46E4](https://anonymous.4open.science/r/mcflow-46E4).