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This study introduces MatBind, a contrastive learning framework that integrates four distinct modalities of materials characterization鈥攃rystal structure, powder X-ray diffraction, density of states, and natural language鈥攊nto a unified embedding space. By using crystal structure as a central anchor, MatBind enables zero-shot cross-modal retrieval and organizes materials based on their physically meaningful properties without explicit supervision. The findings highlight the importance of treating heterogeneous materials data as complementary, revealing that combining modalities at query time significantly enhances retrieval performance.
Zero-shot cross-modal retrieval is possible when integrating diverse materials data into a shared embedding space, revealing deeper insights into their physical properties.
Fully characterizing a crystalline material requires integrating heterogeneous data sources -- atomic structures, diffraction patterns, electronic density of states, and natural language -- each of which captures a different facet of the same physical object. In practice, however, these modalities are stored and analyzed in isolation, making it difficult to relate or query materials across representational boundaries. We present MatBind, a contrastive learning framework that aligns four materials modalities -- crystal structure, powder X-ray diffraction (pXRD) simulated from structures, density of states (DOS), and text -- into a unified embedding space using crystal structure as the central physical anchor. The framework induces alignment between modalities never explicitly paired during training, enabling emergent zero-shot cross-modal retrieval as a direct consequence of the shared representation. The learned embedding space organizes materials according to physically meaningful properties without explicit supervision, and retrieval performance improves systematically when modalities are combined at query time. These results demonstrate that treating heterogeneous materials data as complementary projections of a single physical reality, rather than as isolated data sources, is not a practical choice but is consistent with the underlying physics.
