High-throughput experimentation and self-driving laboratories are drastically accelerating materials discovery, yet automated interpretation of X-ray powder diffraction (XRPD) data remains a critical rate-limiting step. Conventional search-match workflows rely heavily on expert manual intervention, while pure data-driven machine learning approaches suffer from limited generalizability across chemical systems and lack rigorous crystallographic interpretability. Here we present MatDiffract, a material-informed automated analysis platform for high-throughput XRPD characterization. Built on a first-principles density functional theory (DFT)-derived inorganic crystal structure database, Atomly, MatDiffract constructs a perturbation-augmented simulated diffraction database, embeds multi-scale diffraction features into indexable vectors, and integrates hierarchical vector retrieval with full-pattern fitting Rietveld refinement and quantitative phase fitting. Benchmarked on 875 single-phase experimental patterns, the platform achieves 91.3% Top-1 and 97.2% Top-10 identification accuracy after automated refinement. For binary and ternary multiphase mixtures, it delivers 85.0% and 70.0% Top-1 accuracy with mass fraction mean absolute errors as low as 1.2% and 1.8%, respectively. Beyond mere phase labeling, MatDiffract outputs full crystallographic results including refined structural models, fitted profiles, and quantitative compositions within tens of seconds per sample. Its modular vector-based architecture supports seamless incremental expansion to new material systems, providing an end-to-end solution to close the characterization throughput gap for autonomous materials discovery and high-throughput materials development.
Hongqing V. Wang, Ming-Wei Chen, Hong Luo et al.· 0 citations
Machine intelligence has conquered the symbolic world but stalled at the physical one. The stall is structural: physical AI faces a cold-start deadlock -- no intelligence without data, no data without deployed intelligence. Our thesis: the deadlock is real but unevenly distributed, and the exception has a name: the artificial physical world. Buildings, industrial facilities, and infrastructure are intentionally constituted and documented: designed artifacts ship with readable archives that precede and constitute their instances; here, norms are promulgated before instances, not averaged from them. Four contributions. (i) From a four-world ontology we derive a legitimacy criterion for constitutive prior frameworks: prior extraction is legitimate if and only if the object domain is intentionally constituted and has left a readable archive; the criterion is testable through direction of fit -- deviation from a constitutive norm is a violation in the world, not a revision of the model. (ii) We establish a layering lower bound: any such framework has at least four layers -- syntax, concept, knowledge, instance -- because four construction goals pair into mutually incompatible carriers. (iii) We register deployment claims across five industrial domains and a 32-class failure-mode vocabulary. (iv) We stake the framework on five falsifiable predictions, the central one checkable on the public engineering record: if it fails, the framework fails. Semi-formal arguments back these claims (Appendix A): a Gold-type boundary on rule coverage in archiveless worlds, a decidability result for failure reduction over closed concept layers, and a boundary theorem for certificate-anchored calculi. Large language models find an honored place here -- as readers of the archive, not as the archive. First of three companion works; the companions take up the questions deliberately left open.