Related papers: Learning from Sparse Datasets: Predicting Concrete…

Machine learning (ML) models have difficulty generalizing when the number of training class instances are numerically imbalanced. The problem of generalization in the face of data imbalance has largely been attributed to the lack of…

Statistical learning is the process of estimating an unknown probabilistic input-output relationship of a system using a limited number of observations. A statistical learning machine (SLM) is the algorithm, function, model, or rule, that…

Testing practices within the machine learning (ML) community have centered around assessing a learned model's predictive performance measured against a test dataset, often drawn from the same distribution as the training dataset. While…

When designing materials to optimize certain properties, there are often many possible configurations of designs that need to be explored. For example, the materials' composition of elements will affect properties such as strength or…

Unraveling the connections between microscopic structure, emergent physical properties, and slow dynamics has long been a challenge when studying the glass transition. The absence of clear visible structural order in amorphous…

Machine learning (ML) accelerates the exploration of material properties and their links to the structure of the underlying molecules. In previous work [J. Shi, M. J. Quevillon, P. H. A. Valen\c{c}a, and J. K. Whitmer, \textit{ACS Appl.…

There is often a scarcity of training data for machine learning (ML) classification and regression models in industrial production, especially for time-consuming or sparsely run manufacturing processes. A majority of the limited…

Many intellectual endeavors require mathematical problem solving, but this skill remains beyond the capabilities of computers. To measure this ability in machine learning models, we introduce MATH, a new dataset of 12,500 challenging…

Obtaining in-depth understanding of the relationships between the additive manufacturing (AM) process, microstructure and mechanical properties is crucial to overcome barriers in AM. In this study, database of metal AM was created thanks to…

Currently, machine learning (ML) methods are widely used to process the results of physical experiments. In some cases, due to the limited amount of experimental data, ML-models can be pre-trained on synthetic data simulated based on the…

The importance of analyzing nontrivial datasets when testing quantum machine learning (QML) models is becoming increasingly prominent in literature, yet a cohesive framework for understanding dataset characteristics remains elusive. In this…

Large-scale atomistic computer simulations of materials rely on interatomic potentials providing computationally efficient predictions of energy and Newtonian forces. Traditional potentials have served in this capacity for over three…

ML models deployed in production often have to face unknown domain changes, fundamentally different from their training settings. Performance prediction models carry out the crucial task of measuring the impact of these changes on model…

Machine Learning (ML) has widely been used for modeling and predicting physical systems. These techniques offer high expressive power and good generalizability for interpolation within observed data sets. However, the disadvantage of…

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…

The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…

A large component of the building material concrete consists of aggregate with varying particle sizes between 0.125 and 32 mm. Its actual size distribution significantly affects the quality characteristics of the final concrete in both, the…

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…

One compelling vision of the future of materials discovery and design involves the use of machine learning (ML) models to predict materials properties and then rapidly find materials tailored for specific applications. However, realizing…

Advances in machine learning (ML) techniques have enabled the development of interatomic potentials that promise both the accuracy of first principles methods and the low-cost, linear scaling, and parallel efficiency of empirical…