Jona Östreicher

Le Yang, Anoop K. Chandran, Jona Östreicher et al.

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.

Houssam Metni, Laura Ruple, Lauren N. Walters et al.

Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and accelerating materials discovery. Early ML approaches primarily focused on constructing and screening large material spaces to identify promising candidates for various applications. More recently, research efforts have increasingly shifted toward generating crystal structures using end-to-end generative models. This review analyzes the current state of generative modeling for crystal structure prediction and de novo generation. It examines crystal representations, outlines the generative models used to design crystal structures, and evaluates their respective strengths and limitations. Furthermore, the review highlights experimental considerations for evaluating generated structures and provides recommendations for suitable existing software tools. Emerging topics, such as modeling disorder and defects, integration in advanced characterization, incorporating synthetic feasibility constraints, and model explainability are explored. Ultimately, this work aims to inform both experimental scientists looking to adapt suitable ML models to their specific circumstances and ML specialists seeking to understand the unique challenges related to inverse materials design and discovery.