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Ionic Liquids (ILs) provide a promising solution for CO$_2$ capture and storage to mitigate global warming. However, identifying and designing the high-capacity IL from the giant chemical space requires expensive, and exhaustive simulations…

Chemical Physics · Physics 2022-11-10 Yue Jian , Yuyang Wang , Amir Barati Farimani

While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…

Materials Science · Physics 2025-08-19 Xuhe Gong , Hengbo Zhao , Xiao Fu , Jingchen Lian , Qifan Yang , Ran Li , Ruijuan Xiao , Tao Zhang , Hong Li

An algorithm based on Artificial Neural Networks is proposed in this paper to improve the accuracy of Inertial Navigation System (INS)/ Global Navigation Satellite System (GNSS) integrated navigation during the absence of GNSS signals. The…

Signal Processing · Electrical Eng. & Systems 2020-10-07 Uche Onyekpe , Vasile Palade , Stratis Kanarachos

Understanding ionic behaviour under external electric fields is crucial to develop electronic and energy-related devices using ion transport. In this study, we propose a neural network (NN) model to predict the Born effective charges of…

Materials Science · Physics 2023-06-01 Koji Shimizu , Ryuji Otsuka , Masahiro Hara , Emi Minamitani , Satoshi Watanabe

Predicting the physico-chemical properties of pure substances and mixtures is a central task in thermodynamics. Established prediction methods range from fully physics-based ab-initio calculations, which are only feasible for very simple…

Machine Learning · Computer Science 2024-12-02 Johannes Zenn , Dominik Gond , Fabian Jirasek , Robert Bamler

In recent years the machine learning techniques have shown a great potential in various problems from a multitude of disciplines, including materials design and drug discovery. The high computational speed on the one hand and the accuracy…

Chemical Physics · Physics 2018-05-09 Konstantin Gubaev , Evgeny V. Podryabinkin , Alexander V. Shapeev

Accurate prediction of main engine power is essential for vessel performance optimization, fuel efficiency, and compliance with emission regulations. Conventional machine learning approaches, such as Support Vector Machines, variants of…

Machine Learning · Computer Science 2026-02-23 Orfeas Bourchas , George Papalambrou

Artificial Intelligence (AI) weather prediction (AIWP) models are powerful tools for medium-range forecasts but often lack physical consistency, leading to outputs that violate conservation laws. This study introduces a set of novel…

Atmospheric and Oceanic Physics · Physics 2025-01-30 Yingkai Sha , John S. Schreck , William Chapman , David John Gagne

An automatic encoder (AE) extreme learning machine (ELM)-AE-ELM model is proposed to predict the NOx emission concentration based on the combination of mutual information algorithm (MI), AE, and ELM. First, the importance of practical…

Machine Learning · Computer Science 2022-07-05 Zhenhao Tang , Shikui Wang , Xiangying Chai , Shengxian Cao , Tinghui Ouyang , Yang Li

Artificial intelligence (AI) systems have been increasingly adopted in the Manufacturing Industrial Internet (MII). Investigating and enabling the AI resilience is very important to alleviate profound impact of AI system failures in…

Artificial Intelligence · Computer Science 2025-03-04 Yingyan Zeng , Ismini Lourentzou , Xinwei Deng , Ran Jin

Machine learning holds the promise of learning the energy functional via examples, bypassing the need to solve complicated quantum-chemical equations and realizing efficient computing of molecular electronic properties.

Chemical Physics · Physics 2018-05-25 Ruobing Wang

Today, artificial neural networks are the state of the art for solving a variety of complex tasks, especially in image classification. Such architectures consist of a sequence of stacked layers with the aim of extracting useful information…

Machine Learning · Computer Science 2023-01-31 Simone Sarti , Eugenio Lomurno , Matteo Matteucci

This paper investigates the use of artificial neural networks (ANNs) to replace traditional algorithms and manual review for identifying anomalies in vehicle run data. The specific data used for this study is from undersea vehicle…

Neural and Evolutionary Computing · Computer Science 2016-03-17 Adam J. Last

This study explores the use of artificial intelligence in grading high-stakes physics exams, emphasizing the application of psychometric methods, particularly Item Response Theory (IRT), to evaluate the reliability of AI-assisted grading.…

Physics Education · Physics 2025-04-09 Gerd Kortemeyer , Julian Nöhl

The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…

Materials Science · Physics 2018-12-19 Albert P. Bartok , James Kermode , Noam Bernstein , Gabor Csanyi

Electrical utilities depend on short-term demand forecasting to proactively adjust production and distribution in anticipation of major variations. This systematic review analyzes 240 works published in scholarly journals between 2000 and…

Machine Learning · Computer Science 2022-01-04 Ali Bou Nassif , Bassel Soudan , Mohammad Azzeh , Imtinan Attilli , Omar AlMulla

One of the most common and universal problems in science is to investigate a function. The prediction can be made by an Artificial Neural Network (ANN) or a mathematical model. Both approaches have their advantages and disadvantages.…

Neural and Evolutionary Computing · Computer Science 2022-02-22 Szymon Buchaniec , Marek Gnatowski , Grzegorz Brus

The generation of molecules with Artificial Intelligence (AI) is poised to revolutionize materials discovery. Potential applications range from development of potent drugs to efficient carbon capture and separation technologies. However,…

The recent explosion of machine learning (ML) and artificial intelligence (AI) shows great potential in the breakthrough of metal additive manufacturing (AM) process modeling. However, the success of conventional machine learning tools in…

Computational Engineering, Finance, and Science · Computer Science 2020-09-17 Qiming Zhu , Zeliang Liu , Jinhui Yan

This paper introduces a new method that combines Artificial Intelligence (AI) and quantum-inspired techniques to improve the efficiency of multi-variable optimization experiments. By using advanced software simulations, this approach…