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Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…

The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation…

As scientific discovery becomes increasingly data-driven, software platforms are needed to efficiently organize and disseminate data from disparate sources. This is certainly the case in the field of materials science. For example,…

In silico design and optimization of new materials primarily relies on high-accuracy atomic simulators that perform density functional theory (DFT) calculations. While recent works showcase the strong potential of machine learning to…

To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…

This paper presents the development of a hybrid learning system based on Support Vector Machines (SVM), Adaptive Neuro-Fuzzy Inference System (ANFIS) and domain knowledge to solve prediction problem. The proposed two-stage Domain Knowledge…

Multi-agent reinforcement learning (MARL) research is inherently computationally expensive and it is often difficult to obtain a sufficient number of experiment samples to test hypotheses and make robust statistical claims. Furthermore,…

Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when…

In the paper, we present an integrated data-driven modeling framework based on process modeling, material homogenization, mechanistic machine learning, and concurrent multiscale simulation. We are interested in the injection-molded short…

Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…

Generative models hold great promise for accelerating materials discovery, but their evaluation often overlooks the chemical validity and stability requirements crucial to real-world applications. Density Functional Theory (DFT) simulations…

Data-driven artificial intelligence (AI) approaches are fundamentally transforming the discovery of new materials. Despite the unprecedented availability of materials data in the scientific literature, much of this information remains…

Machine learning approaches, enabled by the emergence of comprehensive databases of materials properties, are becoming a fruitful direction for materials analysis. As a result, a plethora of models have been constructed and trained on…

Catalyst discovery is paramount to support access to energy and key chemical feedstocks in a post fossil fuel era. Exhaustive computational searches of large material design spaces using ab-initio methods like density functional theory…

Materials discovery and design aim to find compositions and structures with desirable properties over highly complex and diverse physical spaces. Traditional solutions, such as high-throughput simulations or machine learning, often rely on…

Kohn-Sham density functional theory (KS-DFT) is a powerful method to obtain key materials' properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its application to complex systems. To…

With the rapid development of radar jamming systems, especially digital radio frequency memory (DRFM), the electromagnetic environment has become increasingly complex. In recent years, most existing studies have focused solely on either…

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors…

Motivation: Complex computational pipelines are becoming a staple of modern scientific research. Often these pipelines are resource intensive and require days of computing time. In such cases, it makes sense to run them over distributed…

Machine Learning Interatomic Potentials (MLIP) are a novel in silico approach for molecular property prediction, creating an alternative to disrupt the accuracy/speed trade-off of empirical force fields and density functional theory (DFT).…