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Machine learning (ML) based interatomic potentials are emerging tools for materials simulations but require a trade-off between accuracy and speed. Here we show how one can use one ML potential model to train another: we use an existing,…

Materials Science · Physics 2022-09-20 Joe D. Morrow , Volker L. Deringer

Predicting mechanical properties in metal additive manufacturing (MAM) is essential for ensuring the performance and reliability of printed parts, as well as their suitability for specific applications. However, conducting experiments to…

Machine Learning · Computer Science 2024-11-01 Parand Akbari , Masoud Zamani , Amir Mostafaei

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…

Materials Science · Physics 2021-06-28 Aditya Nandy , Chenru Duan , Heather J. Kulik

We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine-learning (ML) in material screening and mapping energy landscape for multicomponent systems. These new descriptors allow…

Materials Science · Physics 2018-08-08 Kamal Choudhary , Brian DeCost , Francesca Tavazza

Melt pool dynamics in metal additive manufacturing (AM) is critical to process stability, microstructure formation, and final properties of the printed materials. Physics-based simulation including computational fluid dynamics (CFD) is the…

Machine Learning · Computer Science 2023-07-25 R. Sharma , W. Grace Guo , M. Raissi , Y. B. Guo

Machine Learning (ML) has been widely applied across numerous domains due to its ability to automatically identify informative patterns from data for various tasks. The availability of large-scale data and advanced computational power…

It has been a long time that computer architecture and systems are optimized for efficient execution of machine learning (ML) models. Now, it is time to reconsider the relationship between ML and systems, and let ML transform the way that…

Machine Learning · Computer Science 2022-02-25 Nan Wu , Yuan Xie

Polymers, integral to advancements in high-tech fields, necessitate the study of their thermal conductivity (TC) to enhance material attributes and energy efficiency. The TC of polymers obtained by molecular dynamics (MD) calculations and…

Applied Physics · Physics 2024-04-02 Chunbo Lin , Han Zheng

Accurate and efficient temperature prediction is critical for optimizing the preheating process of PET preforms in industrial microwave systems prior to blow molding. We propose a novel deep learning framework for generalized temperature…

Machine Learning · Computer Science 2025-10-08 Ahmad Alsheikh , Andreas Fischer

Machine Learning (ML) is of increasing interest for modeling parametric effects in manufacturing processes. But this approach is limited to established processes for which a deep physics-based understanding has been developed over time,…

Machine Learning · Computer Science 2023-08-15 Jeremy Cleeman , Kian Agrawala , Rajiv Malhotra

Accelerating the design of materials with targeted properties is one of the key materials informatics tasks. The most common approach takes a data-driven motivation, where the underlying knowledge is incorporated in the form of…

Materials Science · Physics 2022-09-28 Shunshun Liu , Kyungtae Lee , Prasanna V. Balachandran

Machine learning (ML) may improve and automate quality control (QC) in injection moulding manufacturing. As the labelling of extensive, real-world process data is costly, however, the use of simulated process data may offer a first step…

Machine Learning · Computer Science 2022-07-01 Steven Michiels , Cédric De Schryver , Lynn Houthuys , Frederik Vogeler , Frederik Desplentere

Land surface temperature (LST) is vital for land-atmosphere interactions and climate processes. Accurate LST retrieval remains challenging under heterogeneous land cover and extreme atmospheric conditions. Traditional split window (SW)…

Atmospheric and Oceanic Physics · Physics 2025-09-08 Tian Xie , Huanfeng Shen , Menghui Jiang , Juan-Carlos Jiménez-Muñoz , José A. Sobrino , Huifang Li , Chao Zeng

The revolution in artificial intelligence (AI) has brought sustainable challenges in data center management due to the high carbon emissions and short cooling response time associated with high-power density racks. While machine learning…

Artificial Intelligence · Computer Science 2026-02-05 Ruihang Wang , Qingang Zhang , Yonggang Wen , Stuart Kennedy

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…

Chemical Physics · Physics 2020-06-15 Stefan Heinen , Max Schwilk , Guido Falk von Rudorff , O. Anatole von Lilienfeld

Is there a way for a designer to evaluate the performance of a given hood frame geometry without spending significant time on simulation setup? This paper seeks to address this challenge by developing a multimodal machine-learning (MMML)…

Machine Learning · Computer Science 2025-09-16 Abhishek Indupally , Satchit Ramnath

Failure in brittle materials led by the evolution of micro- to macro-cracks under repetitive or increasing loads is often catastrophic with no significant plasticity to advert the onset of fracture. Early failure detection with respective…

Computational Engineering, Finance, and Science · Computer Science 2020-03-25 Eduardo A. Barros de Moraes , Hadi Salehi , Mohsen Zayernouri

Machine Learning (ML) has impacted numerous areas of materials science, most prominently improving molecular simulations, where force fields were trained on previously relaxed structures. One natural next step is to predict material…

Materials Science · Physics 2023-11-28 Robin Hilgers , Daniel Wortmann , Stefan Blügel

Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challenging. Over the past few years, I have built two methods to…

Materials Science · Physics 2022-04-12 Qi-Jun Hong

Dual-readout calorimeters achieve superior energy resolution by simultaneously measuring Cherenkov and scintillation signals for event-by-event electromagnetic fraction correction, making them attractive for next-generation Higgs factories.…

Instrumentation and Detectors · Physics 2026-04-30 Liangyu Wu , Qibin Liu , Marco Toliman Lucchini , Julia Gonski , Marcello Campajola , Stefano Moneta