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Extreme-ultraviolet (EUV) observations provide considerable insight into evolving physical conditions in the active solar atmosphere. For a prescribed density and temperature structure, it is straightforward to construct the corresponding…

Instrumentation and Methods for Astrophysics · Physics 2023-04-19 Paolo Massa , A. Gordon Emslie , Iain G. Hannah , Eduard P. Kontar

Enzyme mining is rapidly evolving as a data-driven strategy to identify biocatalysts with tailored functions from the vast landscape of uncharacterized proteins. The integration of machine learning into these workflows enables…

Biomolecules · Quantitative Biology 2025-07-11 Yanzi Zhang , Felix Moorhoff , Sizhe Qiu , Wenjuan Dong , David Medina-Ortiz , Jing Zhao , Mehdi D. Davari

Mixtures of Hidden Markov Models (MHMMs) are frequently used for clustering of sequential data. An important aspect of MHMMs, as of any clustering approach, is that they can be interpretable, allowing for novel insights to be gained from…

Artificial Intelligence · Computer Science 2021-03-24 Negar Safinianaini , Henrik Boström

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…

Materials Science · Physics 2026-05-19 Zebin Li , Shimao Deng , Yijin Liu , Jia-Mian Hu

Corrosion testing is slow, labor-intensive, and sensitive to operator technique, limiting the generation of large, high-quality datasets for data-driven materials discovery. The Materials Acceleration Platform for Electrochemistry (MAP-E)…

The rapid progress in quantum computing (QC) and machine learning (ML) has attracted growing attention, prompting extensive research into quantum machine learning (QML) algorithms to solve diverse and complex problems. Designing…

Quantum Physics · Physics 2025-01-13 Samuel Yen-Chi Chen , Huan-Hsin Tseng , Hsin-Yi Lin , Shinjae Yoo

The zeitgeist of the digital era has been dominated by an expanding integration of Artificial Intelligence~(AI) in a plethora of applications across various domains. With this expansion, however, questions of the safety and reliability of…

Artificial Intelligence · Computer Science 2023-12-19 Al-Harith Farhad , Ioannis Sorokos , Mohammed Naveed Akram , Koorosh Aslansefat , Daniel Schneider

The foundations of all methodologies for the measurement and verification (M&V) of energy savings are based on the same five key principles: accuracy, completeness, conservatism, consistency and transparency. The most widely accepted…

Artificial Intelligence · Computer Science 2018-01-26 Colm V. Gallagher , Kevin Leahy , Peter O'Donovan , Ken Bruton , Dominic T. J. O'Sullivan

Advanced electron microscopy workflows require an ecosystem of microscope instruments and computing systems possibly located at different sites to conduct remotely steered and automated experiments. Current workflow executions involve…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-10-19 Anees Al-Najjar , Nageswara S. V. Rao , Ramanan Sankaran , Maxim Ziatdinov , Debangshu Mukherjee , Olga Ovchinnikova , Kevin Roccapriore , Andrew R. Lupini , Sergei V. Kalinin

Modern machine learning (ML) has grown into a tightly coupled, full-stack ecosystem that combines hardware, software, network, and applications. Many users rely on cloud providers for elastic, isolated, and cost-efficient resources.…

Performance · Computer Science 2025-11-03 Ziji Chen , Steven W. D. Chien , Peng Qian , Noa Zilberman

Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the…

Chemical Physics · Physics 2019-11-11 Frank Noé , Alexandre Tkatchenko , Klaus-Robert Müller , Cecilia Clementi

Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…

Chemical Physics · Physics 2025-07-08 Jia-Xin Zhu , Jun Cheng

Machine Learning (ML) is increasingly used to automate impactful decisions, which leads to concerns regarding their correctness, reliability, and fairness. We envision highly-automated software platforms to assist data scientists with…

Databases · Computer Science 2024-09-04 Stefan Grafberger

Machine learning (ML) is becoming increasingly crucial in many fields of engineering but has not yet played out its full potential in bioprocess engineering. While experimentation has been accelerated by increasing levels of lab automation,…

Robotic chemists promise to both liberate human experts from repetitive tasks and accelerate scientific discovery, yet remain in their infancy. Chemical experiments involve long-horizon procedures over hazardous and deformable substances,…

Robotics · Computer Science 2025-09-11 Zongzheng Zhang , Chenghao Yue , Haobo Xu , Minwen Liao , Xianglin Qi , Huan-ang Gao , Ziwei Wang , Hao Zhao

Context: Machine learning (ML)-enabled systems are being increasingly adopted by companies aiming to enhance their products and operational processes. Objective: This paper aims to deliver a comprehensive overview of the current status quo…

In-situ Electron Energy Loss Spectroscopy (EELS) is an instrumental technique that has traditionally been used to understand how the choice of materials processing has the ability to change local structure and composition. However, more…

Dynamical systems that evolve continuously over time are ubiquitous throughout science and engineering. Machine learning (ML) provides data-driven approaches to model and predict the dynamics of such systems. A core issue with this approach…

Machine Learning · Computer Science 2023-11-23 Aditi S. Krishnapriyan , Alejandro F. Queiruga , N. Benjamin Erichson , Michael W. Mahoney

Rotary machine breakdown detection systems are outdated and dependent upon routine testing to discover faults. This is costly and often reactive in nature. Real-time monitoring offers a solution for detecting faults without the need for…

Machine Learning · Computer Science 2021-10-05 Sean Givnan , Carl Chalmers , Paul Fergus , Sandra Ortega , Tom Whalley

Machine learning (ML) is often viewed as a black-box regression technique that is unable to provide considerable scientific insight. ML models are universal function approximators and - if used correctly - can provide scientific information…

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