A monitoring and diagnostic approach for stochastic textured surfaces

We develop a supervised-learning-based approach for monitoring and diagnosing texture-related defects in manufactured products characterized by stochastic textured surfaces that satisfy the locality and stationarity properties of Markov random fields. Examples of stochastic textured surface data include images of woven textiles; image or surface metrology data for machined, cast, or formed metal parts; microscopy images of material microstructure samples; etc. To characterize the complex spatial statistical dependencies of in-control samples of the stochastic textured surface, we use rather generic supervised learning methods, which provide an implicit characterization of the joint distribution of the surface texture. We propose two spatial moving statistics, which are computed from residual errors of the fitted supervised learning model, for monitoring and diagnosing local aberrations in the general spatial statistical behavior of newly manufactured stochastic textured surface samples in a statistical process control context. We illustrate the approach using images of textile fabric samples and simulated 2-D stochastic processes, for which the algorithm successfully detects local defects of various natures. Supplemental discussions, results, data and computer codes are available online

Fully Bayesian inference for latent variable Gaussian process models

Real engineering and scientific applications often involve one or more qualitative inputs. Standard Gaussian processes (GPs), however, cannot directly accommodate qualitative inputs. The recently introduced latent variable Gaussian process (LVGP) overcomes this issue by first mapping each qualitative factor to underlying latent variables (LVs), and then uses any standard GP covariance function over these LVs. The LVs are estimated similarly to the other GP hyperparameters through maximum likelihood estimation, and then plugged into the prediction expressions. However, this plug-in approach will not account for uncertainty in estimation of the LVs, which can be significant especially with limited training data. In this work, we develop a fully Bayesian approach for the LVGP model and for visualizing the effects of the qualitative inputs via their LVs. We also develop approximations for scaling up LVGPs and fully Bayesian inference for the LVGP hyperparameters. We conduct numerical studies comparing plug-in inference against fully Bayesian inference over a few engineering models and material design applications. In contrast to previous studies on standard GP modeling that have largely concluded that a fully Bayesian treatment offers limited improvements, our results show that for LVGP modeling it offers significant improvements in prediction accuracy and uncertainty quantification over the plug-in approach

Uncertainty-Aware Mixed-Variable Machine Learning for Materials Design

Data-driven design shows the promise of accelerating materials discovery but is challenging due to the prohibitive cost of searching the vast design space of chemistry, structure, and synthesis methods. Bayesian Optimization (BO) employs uncertainty-aware machine learning models to select promising designs to evaluate, hence reducing the cost. However, BO with mixed numerical and categorical variables, which is of particular interest in materials design, has not been well studied. In this work, we survey frequentist and Bayesian approaches to uncertainty quantification of machine learning with mixed variables. We then conduct a systematic comparative study of their performances in BO using a popular representative model from each group, the random forest-based Lolo model (frequentist) and the latent variable Gaussian process model (Bayesian). We examine the efficacy of the two models in the optimization of mathematical functions, as well as properties of structural and functional materials, where we observe performance differences as related to problem dimensionality and complexity. By investigating the machine learning models' predictive and uncertainty estimation capabilities, we provide interpretations of the observed performance differences. Our results provide practical guidance on choosing between frequentist and Bayesian uncertainty-aware machine learning models for mixed-variable BO in materials design

Diagnostics in Disassembly Unscrewing Operations

Disassembly for recycling purposes is an emerging area of research that offers many advantages over more traditional means of recycling. However, many technical challenges are involved in automated disassembly. This paper addresses one of the critical challenges involved: diagnostics in the unscrewing operation. The various conditions that can arise when one attempts to unscrew a screw (one of which is the successful removal of the screw) are categorized, and a diagnostic procedure for detecting which condition has occurred and deciding what subsequent action to take is developed. Experimental condition detection results are presented.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/45458/1/10696_2004_Article_162858.pd

Database, Features, and Machine Learning Model to Identify Thermally Driven Metal-Insulator Transition Compounds

Metal-insulator transition (MIT) compounds are materials that may exhibit insulating or metallic behavior, depending on the physical conditions, and are of immense fundamental interest owing to their potential applications in emerging microelectronics. There is a dearth of thermally-driven MIT materials, however, which makes delineating these compounds from those that are exclusively insulating or metallic challenging. Here we report a material database comprising temperature-controlled MITs (and metals and insulators with similar chemical composition and stoichiometries to the MIT compounds) from high quality experimental literature, built through a combination of materials-domain knowledge and natural language processing. We featurize the dataset using compositional, structural, and energetic descriptors, including two MIT relevant energy scales, an estimated Hubbard interaction and the charge transfer energy, as well as the structure-bond-stress metric referred to as the global-instability index (GII). We then perform supervised classification, constructing three electronic-state classifiers: metal vs non-metal (M), insulator vs non-insulator (I), and MIT vs non-MIT (T). We identify two important descriptors that separate metals, insulators, and MIT materials in a 2D feature space: the average deviation of the covalent radius and the range of the Mendeleev number. We further elaborate on other important features (GII and Ewald energy), and examine how they affect classification of binary vanadium and titanium oxides. We discuss the relationship of these atomic features to the physical interactions underlying MITs in the rare-earth nickelate family. Last, we implement an online version of the classifiers, enabling quick probabilistic class predictions by uploading a crystallographic structure file