Qi Li

Liming Wu, Rui Jiao, Qi Li et al.

The design of materials with tailored properties is crucial for technological progress. However, most deep generative models focus exclusively on perfectly ordered crystals, neglecting the important class of disordered materials. To address this gap, we introduce DMFlow, a generative framework specifically designed for disordered crystals. Our approach introduces a unified representation for ordered, Substitutionally Disordered (SD), and Positionally Disordered (PD) crystals, and employs a flow matching model to jointly generate all structural components. A key innovation is a Riemannian flow matching framework with spherical reparameterization, which ensures physically valid disorder weights on the probability simplex. The vector field is learned by a novel Graph Neural Network (GNN) that incorporates physical symmetries and a specialized message-passing scheme. Finally, a two-stage discretization procedure converts the continuous weights into multi-hot atomic assignments. To support research in this area, we release a benchmark containing SD, PD, and mixed structures curated from the Crystallography Open Database. Experiments on Crystal Structure Prediction (CSP) and De Novo Generation (DNG) tasks demonstrate that DMFlow significantly outperforms state-of-the-art baselines adapted from ordered crystal generation. We hope our work provides a foundation for the AI-driven discovery of disordered materials.

Qi Li, Yanzhe Zhao, Yongxin Zhou et al.

Multimodal Large Language Models (MLLMs) have shown immense promise in universal multimodal retrieval, which aims to find relevant items of various modalities for a given query. But their practical application is often hindered by the substantial computational cost incurred from processing a large number of tokens from visual inputs. In this paper, we propose Magic-MM-Embedding, a series of novel models that achieve both high efficiency and state-of-the-art performance in universal multimodal embedding. Our approach is built on two synergistic pillars: (1) a highly efficient MLLM architecture incorporating visual token compression to drastically reduce inference latency and memory footprint, and (2) a multi-stage progressive training strategy designed to not only recover but significantly boost performance. This coarse-to-fine training paradigm begins with extensive continue pretraining to restore multimodal understanding and generation capabilities, progresses to large-scale contrastive pretraining and hard negative mining to enhance discriminative power, and culminates in a task-aware fine-tuning stage guided by an MLLM-as-a-Judge for precise data curation. Comprehensive experiments show that our model outperforms existing methods by a large margin while being more inference-efficient.