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As data science and machine learning methods are taking on an increasingly important role in the materials research community, there is a need for the development of machine learning software tools that are easy to use (even for nonexperts…

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…

Computational quantum mechanics based molecular and materials design campaigns consume increasingly more high-performance compute resources, making improved job scheduling efficiency desirable in order to reduce carbon footprint or wasteful…

We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…

Using machine learning (ML) techniques to predict material properties is a crucial research topic. These properties depend on numerical data and semantic factors. Due to the limitations of small-sample datasets, existing methods typically…

We introduce an unsupervised clustering algorithm to improve training efficiency and accuracy in predicting energies using molecular-orbital-based machine learning (MOB-ML). This work determines clusters via the Gaussian mixture model (GMM)…

The advent of computational material sciences has paved the way for data-driven approaches for modeling and fabrication of materials. The prediction of properties like the glass-forming ability (GFA) by using the variation in alloy…

The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…

Microstructure--property relationships are key to effective design of structural materials for advanced applications. Advances in computational methods enabled modeling microstructure-sensitive properties using 3D models (e.g., finite…

Accurately and comprehensively representing crystal structures is critical for advancing machine learning in large-scale crystal materials simulations, however, effectively capturing and leveraging the intricate geometric and topological…

The prediction of glass forming ability (GFA) and various properties in bulk metallic glasses (BMGs) pose a challenge due to the unique disordered atomic structure in this type of materials. Machine learning shows the potential ability to…

Liquid metals (LM) are embedded in an elastomer matrix to obtain soft composites with unique thermal, dielectric, and mechanical properties. They have applications in soft robotics, biomedical engineering, and wearable electronics. By…

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.…

Predicting patient features from single-cell data can help identify cellular states implicated in health and disease. Linear models and average cell type expressions are typically favored for this task for their efficiency and robustness,…

Science-based simulation tools such as Finite Element (FE) models are routinely used in scientific and engineering applications. While their success is strongly dependent on our understanding of underlying governing physical laws, they…

Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…

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…

The paper presents an innovative methodology for designing frequency selective surface (FSS) based radar absorbing materials using machine learning (ML) technique. In conventional electromagnetic design, unit cell dimensions of FSS are used…

Gradient-domain machine learning (GDML) is an accurate and efficient approach to learn a molecular potential and associated force field based on the kernel ridge regression algorithm. Here, we demonstrate its application to learn an…

Typical design flows are hierarchical and rely on assembling many individual technology elements from standard cells to complete boards. Providers use compact models to provide simplified views of their products to their users. Designers…