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Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
The magnetic properties of a material are determined by a subtle balance between the various interactions at play, a fact that makes the design of new magnets a daunting task. High-throughput electronic structure theory may help to explore…
Prediction of material property is a key problem because of its significance to material design and screening. We present a brand-new and general machine learning method for material property prediction. As a representative example, polymer…
Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of understanding of how to improve their stability limits their use in…
Microstructural heterogeneity affects the macro-scale behavior of materials. Conversely, load distribution at the macro-scale changes the microstructural response. These up-scaling and down-scaling relations are often modeled using…
This article proposes a Mix Neural Network (MNN) based on CNN-FCNN for predicting magnetic loss of different materials. In traditional magnetic core loss models, empirical equations usually need to be regressed under the same external…
Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and non-toxic bioimaging, but their design is challenged by the scarcity of complexes that simultaneously…
Nuclear magnetic resonance (NMR) is a powerful spectroscopic technique that is sensitive to the local atomic structure of matter. Computational predictions of NMR parameters can help to interpret experimental data and validate structural…
Glasses offer a broad range of tunable thermophysical properties that are linked to their compositions. However, it is challenging to establish a universal composition-property relation of glasses due to their enormous composition and…
We present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the non-perturbative frozen phonon formulation in which…
Material defects (MD) represent a primary challenge affecting product performance and giving rise to safety issues in related products. The rapid and accurate identification and localization of MD constitute crucial research endeavors in…
In this position paper, we propose an approach for sustainable data collection in the field of optimal mix design for marble sludge reuse. Marble sludge, a calcium-rich residual from stone-cutting processes, can be repurposed by mixing it…
Materials characterization remains a significant, time-consuming undertaking. Generally speaking, spectroscopic techniques are used in conjunction with empirical and ab-initio calculations in order to elucidate structure. These experimental…
We use machine learning (ML) to infer stress and plastic flow rules using data from repre- sentative polycrystalline simulations. In particular, we use so-called deep (multilayer) neural networks (NN) to represent the two response…
Molecular Dynamics (MD) simulation is widely used to analyze the properties of molecules and materials. Most practical applications, such as comparison with experimental measurements, designing drug molecules, or optimizing materials, rely…
We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML) framework leveraging Gaussian processes (GP) to fuse atomistic computational model predictions across multiple levels of fidelity. Through the…
The design of molecules and materials with tailored properties is challenging, as candidate molecules must satisfy multiple competing requirements that are often difficult to measure or compute. While molecular structures, produced through…
The performance of battery materials is determined by their composition and the processing conditions employed during commercial-scale fabrication, where raw materials undergo complex processing steps with various additives to yield final…
The growing need for structural materials with strength, mechanical stability, and durability in extreme environments is driving the development of high entropy alloys. These are materials with near equiatomic mixing of five or more…
During the past decade, metal additive manufacturing (MAM) has experienced significant developments and gained much attention due to its ability to fabricate complex parts, manufacture products with functionally graded materials, minimize…