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Machine learning has been increasingly applied in climate modeling on system emulation acceleration, data-driven parameter inference, forecasting, and knowledge discovery, addressing challenges such as physical consistency, multi-scale…

Atomistic simulations of multi-component systems require accurate descriptions of interatomic interactions to resolve details in the energy of competing phases. A particularly challenging case are topologically close-packed (TCP) phases…

Physics-constrained machine learning (PCML) combines physical models with data-driven approaches to improve reliability, generalizability, and interpretability. Although PCML has shown significant benefits in diverse scientific and…

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Machine Learning (ML) has offered innovative perspectives for accelerating the discovery of new functional materials, leveraging the increasing availability of material databases. Despite the promising advances, data-driven methods face…

We explore the application of computer vision and machine learning (ML) techniques to predict material properties (e.g. compressive strength) based on SEM images. We show that it's possible to train ML models to predict materials…

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…

Computational Physics · Physics 2020-06-26 Ryan Jacobs , Tam Mayeshiba , Ben Afflerbach , Luke Miles , Max Williams , Matthew Turner , Raphael Finkel , Dane Morgan

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…

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Process optimization in chemical engineering may be hindered by the limited availability of reliable thermodynamic data for fluid mixtures. Remarkable progress is being made in predicting thermodynamic mixture properties by machine learning…

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In the pursuit of developing high-temperature alloys with improved properties for meeting the performance requirements of next-generation energy and aerospace demands, integrated computational materials engineering (ICME) has played a…

Applied Physics · Physics 2022-12-01 Baldur Steingrimsson , Xuesong Fan , Benjamin Adam , Peter K. Liaw

The recent technological advances in digitalization have revolutionized the industrial sector. Leveraging data analytics has now enabled the collection of deep insights into the performance and, as a result, the optimization of assets.…

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Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

Materials Science · Physics 2022-05-09 Chenru Duan , Fang Liu , Aditya Nandy , Heather J. Kulik

Quantum-accurate computer simulations play a central role in understanding phase-change materials (PCMs) for advanced memory technologies. However, direct quantum-mechanical simulations are necessarily limited to simplified models,…

Materials Science · Physics 2022-09-20 Yuxing Zhou , Wei Zhang , En Ma , Volker L. Deringer

Machine learning (ML) has emerged into formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In the recent years, it is safe to…

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…

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The demand for clean energy is ever increasing, with new nuclear technologies presenting a complementary solution to renewable energies. However, designing and operating these systems is exceptionally difficult, given the complexity of the…

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…

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Critical heat flux (CHF) marks the transition from nucleate to film boiling, where heat transfer to the working fluid can rapidly deteriorate. Accurate CHF prediction is essential for efficiency, safety, and preventing equipment damage,…

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Quantum machine learning (QML) leverages the potential from machine learning to explore the subtle patterns in huge datasets of complex nature with quantum advantages. This exponentially reduces the time and resources necessary for…

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An exponential growth in computing power, which has brought more sophisticated and higher resolution simulations of the climate system, and an exponential increase in observations since the first weather satellite was put in orbit, are…

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We discuss the emerging advances and opportunities at the intersection of machine learning (ML) and climate physics, highlighting the use of ML techniques, including supervised, unsupervised, and equation discovery, to accelerate climate…

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