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In the rapidly advancing field of materials informatics, nonlinear machine learning models have demonstrated exceptional predictive capabilities for material properties. However, their black-box nature limits interpretability, and they may…

We use a random forest model to predict the critical cooling rate (RC) for glass formation of various alloys from features of their constituent elements. The random forest model was trained on a database that integrates multiple sources of…

Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…

Machine learning methods for solving the equations of dynamical mean-field theory are developed. The method is demonstrated on the three dimensional Hubbard model. The key technical issues are defining a mapping of an input function to an…

Magnesium (Mg) alloys have shown great prospects as both structural and biomedical materials, while poor corrosion resistance limits their further application. In this work, to avoid the time-consuming and laborious experiment trial, a…

Automated machine learning (AutoML) systems aim to enable training machine learning (ML) models for non-ML experts. A shortcoming of these systems is that when they fail to produce a model with high accuracy, the user has no path to improve…

The application machine learning (ML) algorithms to turbulence modeling has shown promise over the last few years, but their application has been restricted to eddy viscosity based closure approaches. In this article we discuss rationale…

We present a response-augmented machine learning (ML) approach to the energetics of electrified metal surfaces. We leverage local descriptors to learn the work function as the first-order energy change to introduced bias charges and…

Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…

Machine learning offers remarkable benefits for improving workplaces and working conditions amongst others in the recycling industry. Here e.g. hand-sorting of medium value scrap is labor intensive and requires experienced and skilled…

Most modern supervised statistical/machine learning (ML) methods are explicitly designed to solve prediction problems very well. Achieving this goal does not imply that these methods automatically deliver good estimators of causal…

Bolted joints are critical in engineering for maintaining structural integrity and reliability. Accurate prediction of parameters influencing their function and behavior is essential for optimal performance. Traditional methods often fail…

First-principles computations are the driving force behind numerous discoveries of hydride-based superconductors, mostly at high pressures, during the last decade. Machine-learning (ML) approaches can further accelerate the future…

First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…

The welding seams visual inspection is still manually operated by humans in different companies, so the result of the test is still highly subjective and expensive. At present, the integration of deep learning methods for welds…

Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

Explainability is needed to establish confidence in machine learning results. Some explainable methods take a post hoc approach to explain the weights of machine learning models, others highlight areas of the input contributing to…

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the…

Quality control is an essential operation in manufacturing, ensuring products meet the necessary standards of quality, safety, and reliability. Traditional methods, such as visual inspections, measurements, and statistical techniques, help…