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We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…

Chemical Physics · Physics 2025-09-01 Jan G. Rittig , Manuel Dahmen , Martin Grohe , Philippe Schwaller , Alexander Mitsos

In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning…

Data Analysis, Statistics and Probability · Physics 2019-02-21 Mojtaba Haghighatlari , Johannes Hachmann

Machine learning (ML) has emerged into formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In the recent years, it is safe to…

Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly established in the construction of high-dimensional interatomic…

Chemical Physics · Physics 2021-06-22 Julia Westermayr , Michael Gastegger , Kristof T. Schütt , Reinhard J. Maurer

Machine learning (ML) pervades an increasing number of academic disciplines and industries. Its impact is profound, and several fields have been fundamentally altered by it, autonomy and computer vision for example; reliability engineering…

Machine Learning · Computer Science 2020-08-20 Zhaoyi Xu , Joseph Homer Saleh

Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from computational chemistry methods. However, achieving this…

This paper systematically reviews the research progress and application prospects of machine learning technologies in the field of polymer materials. Currently, machine learning methods are developing rapidly in polymer material research;…

Materials Science · Physics 2025-10-31 Hongtao Guo Shuai Li Shu Li

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…

Materials Science · Physics 2022-11-18 Dane Morgan , Ghanshyam Pilania , Adrien Couet , Blas P. Uberuaga , Cheng Sun , Ju Li

Herein we review aspects of leading-edge research and innovation in chemistry which exploits big data and machine learning (ML), two computer science fields that combine to yield machine intelligence. ML can accelerate the solution of…

There has been considerable growth and interest in industrial applications of machine learning (ML) in recent years. ML engineers, as a consequence, are in high demand across the industry, yet improving the efficiency of ML engineers…

Machine Learning · Computer Science 2020-05-05 Anh Truong , Austin Walters , Jeremy Goodsitt , Keegan Hines , C. Bayan Bruss , Reza Farivar

Machine learning (ML) is a rapidly evolving technology with expanding applications across various fields. This paper presents a comprehensive survey of recent ML applications in agriculture for sustainability and efficiency. Existing…

Machine Learning · Computer Science 2025-03-19 Aashu Katharria , Kanchan Rajwar , Millie Pant , Juan D. Velásquez , Václav Snášel , Kusum Deep

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

Automated industries lead to high quality production, lower manufacturing cost and better utilization of human resources. Robotic manipulator arms have major role in the automation process. However, for complex manipulation tasks, hard…

Transitioning from fossil fuels to renewable energy sources is a critical global challenge; it demands advances at the levels of materials, devices, and systems for the efficient harvesting, storage, conversion, and management of renewable…

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

While machine learning (ML) has made significant contributions to the biopharmaceutical field, its applications are still in the early stages in terms of providing direct support for quality-by-design based development and manufacturing of…

Machine Learning · Computer Science 2023-10-17 Thanh Tung Khuat , Robert Bassett , Ellen Otte , Alistair Grevis-James , Bogdan Gabrys

Machine Learning (ML) is currently being exploited in numerous applications being one of the most effective Artificial Intelligence (AI) technologies, used in diverse fields, such as vision, autonomous systems, and alike. The trend…

Machine Learning · Computer Science 2024-05-31 Cristiana Bolchini , Luca Cassano , Antonio Miele

Machine learning techniques applied to chemical reactions has a long history. The present contribution discusses applications ranging from small molecule reaction dynamics to platforms for reaction planning. ML-based techniques can be of…

Chemical Physics · Physics 2021-01-12 M. Meuwly

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

Recent times are witnessing rapid development in machine learning algorithm systems, especially in reinforcement learning, natural language processing, computer and robot vision, image processing, speech, and emotional processing and…

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