Xuqing Chai | Searcharxiv

arXiv2026

MatDiffract: A Material-Informed Automated Analysis Platform for X-ray Powder Diffraction

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.

cond-mat.mtrl-sci↗

arXiv2024

Prediction by Machine Learning Analysis of Genomic Data Phenotypic Frost Tolerance in Perccottus glenii

Analysis of the genome sequence of Perccottus glenii, the only fish known to possess freeze tolerance, holds significant importance for understanding how organisms adapt to extreme environments, Traditional biological analysis methods are time-consuming and have limited accuracy, To address these issues, we will employ machine learning techniques to analyze the gene sequences of Perccottus glenii, with Neodontobutis hainanens as a comparative group, Firstly, we have proposed five gene sequence vectorization methods and a method for handling ultra-long gene sequences, We conducted a comparative study on the three vectorization methods: ordinal encoding, One-Hot encoding, and K-mer encoding, to identify the optimal encoding method, Secondly, we constructed four classification models: Random Forest, LightGBM, XGBoost, and Decision Tree, The dataset used by these classification models was extracted from the National Center for Biotechnology Information database, and we vectorized the sequence matrices using the optimal encoding method, K-mer, The Random Forest model, which is the optimal model, achieved a classification accuracy of up to 99, 98 , Lastly, we utilized SHAP values to conduct an interpretable analysis of the optimal classification model, Through ten-fold cross-validation and the AUC metric, we identified the top 10 features that contribute the most to the model's classification accuracy, This demonstrates that machine learning methods can effectively replace traditional manual analysis in identifying genes associated with the freeze tolerance phenotype in Perccottus glenii.

cs.LG↗