As of today, Convolutional Neural Networks (CNN) are one of the most powerful tools for image analysis. They achieve, thanks to convolutions, an invariance with respect to translations.

This work proposes a novel approach to the deep hierarchical classification task, i.e., the problem of classifying data according to multiple labels organized in a rigid parent-child structure. It consists in a multi-output deep neural network equipped with specific projection operators placed before each output layer. The design of such an architecture, called lexicographic hybrid deep neural network (LH-DNN), has been possible by combining tools from different and quite distant research fields: lexicographic multi-objective optimization, non-standard analysis, and deep learning. To assess the efficacy of the approach, the resulting network is compared against the B-CNN, a convolutional neural network tailored for hierarchical classification tasks, on the CIFAR10, CIFAR100 (where it has been originally and recently proposed before being adopted and tuned for multiple real-world applications) and Fashion-MNIST benchmarks. Evidence states that an LH-DNN can achieve comparable if not superior performance, especially in the learning of the hierarchical relations, in the face of a drastic reduction of the learning parameters, training epochs, and computational time, without the need for ad-hoc loss functions weighting values.

X-ray diffraction (XRD) is an essential technique to determine a material's crystal structure in high-throughput experimentation, and has recently been incorporated in artificially intelligent agents in autonomous scientific discovery processes. However, rapid, automated and reliable analysis method of XRD data matching the incoming data rate remains a major challenge. To address these issues, we present CrystalShift, an efficient algorithm for probabilistic XRD phase labeling that employs symmetry-constrained pseudo-refinement optimization, best-first tree search, and Bayesian model comparison to estimate probabilities for phase combinations without requiring phase space information or training. We demonstrate that CrystalShift provides robust probability estimates, outperforming existing methods on synthetic and experimental datasets, and can be readily integrated into high-throughput experimental workflows. In addition to efficient phase-mapping, CrystalShift offers quantitative insights into materials' structural parameters, which facilitate both expert evaluation and AI-based modeling of the phase space, ultimately accelerating materials identification and discovery.