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Machine learning (ML) models are increasingly being used in metrology applications. However, for ML models to be credible in a metrology context they should be accompanied by principled uncertainty quantification. This paper addresses the…

Machine Learning · Computer Science 2024-05-09 Andrew Thompson

Materials science is becoming increasingly more reliant on digital data to facilitate progress in the field. Due to a large diversity in its scope, breadth, and depth, organizing the data in a standard way to optimize the speed and creative…

Materials Science · Physics 2019-03-01 Timur Bazhirov

Much of current machine learning (ML) research has lost its connection to problems of import to the larger world of science and society. From this perspective, there exist glaring limitations in the data sets we investigate, the metrics we…

Machine Learning · Computer Science 2018-02-19 Kiri Wagstaff

Multiple studies have now demonstrated that machine learning (ML) can give improved skill for predicting or simulating fairly typical weather events, for tasks such as short-term and seasonal weather forecasting, downscaling simulations to…

Atmospheric and Oceanic Physics · Physics 2023-08-30 Peter AG Watson

Machine learning (ML) is the field of training machines to achieve high level of cognition and perform human-like analysis. Since ML is a data-driven approach, it seemingly fits into our daily lives and operations as well as complex and…

Machine Learning · Computer Science 2021-11-25 M. Z. Naser , Amir Alavi

Machine learning is increasingly transforming various scientific fields, enabled by advancements in computational power and access to large data sets from experiments and simulations. As artificial intelligence (AI) continues to grow in…

Computational Physics · Physics 2025-04-01 Sebastian Johann Wetzel , Seungwoong Ha , Raban Iten , Miriam Klopotek , Ziming Liu

Explainability is highly-desired in Machine Learning (ML) systems supporting high-stakes policy decisions in areas such as health, criminal justice, education, and employment. While the field of explainable ML has expanded in recent years,…

Machine Learning · Computer Science 2023-02-21 Kasun Amarasinghe , Kit Rodolfa , Hemank Lamba , Rayid Ghani

While machine learning (ML) methods have received a lot of attention in recent years, these methods are primarily for prediction. Empirical researchers conducting policy evaluations are, on the other hand, pre-occupied with causal problems,…

Machine Learning · Statistics 2019-03-04 Noemi Kreif , Karla DiazOrdaz

Facilitating the application of machine learning to materials science problems will require enhancing the data ecosystem to enable discovery and collection of data from many sources, automated dissemination of new data across the ecosystem,…

Materials Science · Physics 2020-02-19 Ben Blaiszik , Logan Ward , Marcus Schwarting , Jonathon Gaff , Ryan Chard , Daniel Pike , Kyle Chard , Ian Foster

The integration of machine learning (ML) with traditional physics-based models is reshaping the landscape of weather and climate prediction. On their own, ML-based and physics-based approaches each have significant benefits - but also…

By combining metal nodes with organic linkers we can potentially synthesize millions of possible metal organic frameworks (MOFs). At present, we have libraries of over ten thousand synthesized materials and millions of in-silico predicted…

Materials Science · Physics 2020-06-12 Kevin Maik Jablonka , Daniele Ongari , Seyed Mohamad Moosavi , Berend Smit

Machine learning (ML) approaches enable large-scale atomistic simulations with near-quantum-mechanical accuracy. With the growing availability of these methods there arises a need for careful validation, particularly for physically agnostic…

Chemical Physics · Physics 2023-06-06 Joe D. Morrow , John L. A. Gardner , Volker L. Deringer

Machine learning has found its way into almost every area of science and engineering, and we are only at the beginning of its exploration across fields. Being a popular, versatile and powerful framework, machine learning has proven most…

Computational Engineering, Finance, and Science · Computer Science 2022-03-15 Siddhant Kumar , Dennis M. Kochmann

Machine learning (ML) has seen tremendous advancements, but its environmental footprint remains a concern. Acknowledging the growing environmental impact of ML this paper investigates Green ML, examining various model architectures and…

Machine Learning · Computer Science 2024-06-21 Ioannis Mavromatis , Kostas Katsaros , Aftab Khan

Research is facing a reproducibility crisis, in which the results and findings of many studies are difficult or even impossible to reproduce. This is also the case in machine learning (ML) and artificial intelligence (AI) research. Often,…

Machine Learning · Computer Science 2023-07-21 Harald Semmelrock , Simone Kopeinik , Dieter Theiler , Tony Ross-Hellauer , Dominik Kowald

Compared to physics-based computational manufacturing, data-driven models such as machine learning (ML) are alternative approaches to achieve smart manufacturing. However, the data-driven ML's "black box" nature has presented a challenge to…

Machine Learning · Computer Science 2024-07-16 Rahul Sharma , Maziar Raissi , Y. B. Guo

In spite of machine learning's rapid growth, its engineering support is scattered in many forms, and tends to favor certain engineering stages, stakeholders, and evaluation preferences. We envision a capability-based framework, which uses…

Artificial Intelligence · Computer Science 2023-02-14 Chenyang Yang , Rachel Brower-Sinning , Grace A. Lewis , Christian Kästner , Tongshuang Wu

Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and…

Climate change and its impact on global sustainability are critical challenges, demanding innovative solutions that combine cutting-edge technologies and scientific insights. Quantum machine learning (QML) has emerged as a promising…

Machine Learning · Computer Science 2023-10-16 Amal Nammouchi , Andreas Kassler , Andreas Theorachis

Artificial Intelligence is rapidly transforming materials science and engineering, offering powerful tools to navigate complexity, accelerate discovery, and optimize material design in ways previously unattainable. Driven by the…

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