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This review aims to draw attention to two issues of concern when we set out to make machine learning work in the chemical and materials domain, i.e., statistical loss function metrics for the validation and benchmarking of data-derived…

Chemical Physics · Physics 2021-01-26 Gaurav Vishwakarma , Aditya Sonpal , Johannes Hachmann

For many decades, experimental solid mechanics has played a crucial role in characterizing and understanding the mechanical properties of natural and novel materials. Recent advances in machine learning (ML) provide new opportunities for…

Machine Learning · Computer Science 2023-09-07 Hanxun Jin , Enrui Zhang , Horacio D. Espinosa

The robot learning community has made great strides in recent years, proposing new architectures and showcasing impressive new capabilities; however, the dominant metric used in the literature, especially for physical experiments, is…

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

Applications of machine learning (ML) to high-stakes policy settings -- such as education, criminal justice, healthcare, and social service delivery -- have grown rapidly in recent years, sparking important conversations about how to ensure…

Machine Learning · Computer Science 2021-05-14 Hemank Lamba , Kit T. Rodolfa , Rayid Ghani

This study presents a broad perspective of hybrid process modeling and optimization combining the scientific knowledge and data analytics in bioprocessing and chemical engineering with a science-guided machine learning (SGML) approach. We…

Machine Learning · Computer Science 2022-01-26 Niket Sharma , Y. A. Liu

Machine learning (ML) provides a broad spectrum of tools and architectures that enable the transformation of data from simulations and experiments into useful and explainable science, thereby augmenting domain knowledge. Furthermore,…

Plasma Physics · Physics 2024-09-05 Farbod Faraji , Maryam Reza

Testing practices within the machine learning (ML) community have centered around assessing a learned model's predictive performance measured against a test dataset, often drawn from the same distribution as the training dataset. While…

Machine Learning · Computer Science 2021-12-07 Negar Rostamzadeh , Ben Hutchinson , Christina Greer , Vinodkumar Prabhakaran

Following the recent surge in adoption of machine learning (ML), the negative impact that improper use of ML can have on users and society is now also widely recognised. To address this issue, policy makers and other stakeholders, such as…

Software Engineering · Computer Science 2021-03-02 Alex Serban , Koen van der Blom , Holger Hoos , Joost Visser

This paper details the machine learning (ML) journey of a group of people focused on software testing. It tells the story of how this group progressed through a ML workflow (similar to the CRISP-DM process). This workflow consists of the…

Software Engineering · Computer Science 2025-07-31 Michael Cohoon , Debbie Furman

In recent years, Data Science has become increasingly relevant as a support tool for industry, significantly enhancing decision-making in a way never seen before. In this context, the MLOps discipline emerges as a solution to automate the…

Machine Learning · Computer Science 2024-12-25 Diego Nogare , Ismar Frango Silveira

Advancements in scientific instrument sensors and connected devices provide unprecedented insight into ongoing experiments and present new opportunities for control, optimization, and steering. However, the diversity of sensors and…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-05-04 Jakob R. Elias , Ryan Chard , Maksim Levental , Zhengchun Liu , Ian Foster , Santanu Chaudhuri

Addressing the reproducibility crisis in artificial intelligence through the validation of reported experimental results is a challenging task. It necessitates either the reimplementation of techniques or a meticulous assessment of papers…

Machine Learning · Computer Science 2023-11-14 György Kovács , Attila Fazekas

This article presents an experiment focused on optimizing the MLOps (Machine Learning Operations) process, a crucial aspect of efficiently implementing machine learning projects. The objective is to identify patterns and insights to enhance…

Software Engineering · Computer Science 2023-07-26 Awadelrahman M. A. Ahmed

Many research fields are currently reckoning with issues of poor levels of reproducibility. Some label it a "crisis", and research employing or building Machine Learning (ML) models is no exception. Issues including lack of transparency,…

Software Engineering · Computer Science 2025-02-27 Harald Semmelrock , Tony Ross-Hellauer , Simone Kopeinik , Dieter Theiler , Armin Haberl , Stefan Thalmann , Dominik Kowald

Supervised machine learning, in which models are automatically derived from labeled training data, is only as good as the quality of that data. This study builds on prior work that investigated to what extent 'best practices' around…

Machine Learning · Computer Science 2021-07-07 R. Stuart Geiger , Dominique Cope , Jamie Ip , Marsha Lotosh , Aayush Shah , Jenny Weng , Rebekah Tang

Machine learning (ML) has become a commodity in our every-day lives. We routinely ask ML empowered smartphones to suggest lovely food places or to guide us through a strange place. ML methods have also become standard tools in many fields…

Machine Learning · Computer Science 2022-02-01 Alexander Jung

Simplifying machine learning (ML) application development, including distributed computation, programming interface, resource management, model selection, etc, has attracted intensive interests recently. These research efforts have…

Machine Learning · Computer Science 2019-06-07 Frances Ann Hubis , Wentao Wu , Ce Zhang

The evaluation of supervised machine learning models is a critical stage in the development of reliable predictive systems. Despite the widespread availability of machine learning libraries and automated workflows, model assessment is often…

Machine Learning · Computer Science 2026-04-16 Xuanyan Liu , Ignacio Cabrera Martin , Marcello Trovati , Xiaolong Xu , Nikolaos Polatidis

The increasing deployment of advanced digital technologies such as Internet of Things (IoT) devices and Cyber-Physical Systems (CPS) in industrial environments is enabling the productive use of machine learning (ML) algorithms in the…

Machine Learning · Computer Science 2021-12-21 Nicolas Jourdan , Sagar Sen , Erik Johannes Husom , Enrique Garcia-Ceja , Tobias Biegel , Joachim Metternich