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Identifying similar materials, i.e., those sharing a certain property or feature, requires interoperable data of high quality. It also requires means to measure similarity. We demonstrate how a spectral fingerprint as a descriptor, combined…

Materials Science · Physics 2022-09-21 Martin Kuban , Šimon Gabaj , Wahib Aggoune , Cecilia Vona , Santiago Rigamonti , Claudia Draxl

Machine learning (ML) has emerged as a powerful tool for tackling complex regression and classification tasks, yet its success often hinges on the quality of training data. This study introduces an ML paradigm inspired by domain knowledge…

Machine Learning · Computer Science 2025-01-10 Mohsen Rashki

Currently, the growth of material data from experiments and simulations is expanding beyond processable amounts. This makes the development of new data-driven methods for the discovery of patterns among multiple lengthscales and time-scales…

Machine Learning · Computer Science 2020-10-14 Anke Stoll , Peter Benner

The discovery of advanced materials is the cornerstone of human technological development and progress. The structures of materials and their corresponding properties are essentially the result of a complex interplay of multiple degrees of…

Materials Science · Physics 2025-02-21 Xiao-Qi Han , Xin-De Wang , Meng-Yuan Xu , Zhen Feng , Bo-Wen Yao , Peng-Jie Guo , Ze-Feng Gao , Zhong-Yi Lu

Artificial intelligence is transforming computational materials science, improving the prediction of material properties, and accelerating the discovery of novel materials. Recently, publicly available material data repositories have grown…

With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many…

Materials Science · Physics 2016-01-12 Rémi Dingreville , Richard A. Karnesky , Guillaume Puel , Jean-Hubert Schmitt

Nanoscale design of surfaces and interfaces is essential for modern technologies like organic LEDs, batteries, fuel cells, superlubricating surfaces, and heterogeneous catalysis. However, these systems often exhibit complex surface…

Materials Science · Physics 2025-07-08 Lukas Hörmann , Wojciech G. Stark , Reinhard J. Maurer

Advances in robotics, artificial intelligence, and machine learning are ushering in a new age of automation, as machines match or outperform human performance. Machine intelligence can enable businesses to improve performance by reducing…

Machine Learning · Computer Science 2019-01-30 Oshin Olesegun , Ryan Noraas , Michael Giering , Nagendra Somanath

Fueled by the widespread adoption of Machine Learning (ML) and the high-throughput screening of materials, the data-centric approach to materials design has asserted itself as a robust and powerful tool for the in-silico prediction of…

Machine learning can accelerate materials discovery. Models perform impressively on many benchmarks. However, strong benchmark performance does not imply that a model learned chemistry. I test a concrete alternative hypothesis: that…

Chemical Physics · Physics 2026-02-23 Kevin Maik Jablonka

The availability and easy access of large scale experimental and computational materials data have enabled the emergence of accelerated development of algorithms and models for materials property prediction, structure prediction, and…

Recently there has been an ever-increasing trend in the use of machine learning (ML) and artificial intelligence (AI) methods by the materials science, condensed matter physics, and chemistry communities. This perspective article identifies…

Materials Science · Physics 2020-03-20 Brian DeCost , Jason Hattrick-Simpers , Zachary Trautt , Aaron Kusne , Eva Campo , Martin Green

Outdoor positioning systems based on the Global Navigation Satellite System have several shortcomings that have deemed their use for indoor positioning impractical. Location fingerprinting, which utilizes machine learning, has emerged as a…

Machine Learning · Computer Science 2022-05-31 Fahad Alhomayani , Mohammad H. Mahoor

Data-driven material models have many advantages over classical numerical approaches, such as the direct utilization of experimental data and the possibility to improve performance of predictions when additional data is available. One…

Computational Engineering, Finance, and Science · Computer Science 2020-06-11 Dengpeng Huang , Jan Niklas Fuhg , Christian Weißenfels , Peter Wriggers

The increasing importance of carbon capture technologies for deployment in remediating CO2 emissions, and thus the necessity to improve capture materials to allow scalability and efficiency, faces the challenge of materials development,…

The recent surge in the adoption of machine learning techniques for materials design, discovery, and characterization has resulted in an increased interest and application of Image Driven Machine Learning (IDML) approaches. In this work, we…

Materials Science · Physics 2021-05-21 Arun Baskaran , Elizabeth J. Kautz , Aritra Chowdhary , Wufei Ma , Bulent Yener , Daniel J. Lewis

We recently proposed a method called Material Fingerprinting for the rapid discovery of mechanical material models that avoids solving continuous optimization problems. Material Fingerprinting assumes that each material exhibits a unique…

Computational Engineering, Finance, and Science · Computer Science 2026-04-08 Moritz Flaschel , Hagen Holthusen , Denisa Martonová , Ellen Kuhl

One compelling vision of the future of materials discovery and design involves the use of machine learning (ML) models to predict materials properties and then rapidly find materials tailored for specific applications. However, realizing…

We apply an artificial neural network to model and verify material properties. The neural network algorithm has a unique capability to handle incomplete data sets in both training and predicting, so it can regard properties as inputs…

Computational Physics · Physics 2018-03-02 P. C. Verpoort , P. MacDonald , G. J. Conduit