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Machine learning plays an increasingly important role in computational chemistry and materials science, complementing computationally intensive ab initio and first-principles methods. Despite their utility, machine-learning models often…

Chemical Physics · Physics 2025-05-06 Makoto Takamoto , Viktor Zaverkin , Mathias Niepert

This chapter is a preprint from our book by , focusing on leveraging machine learning (ML) in chemical and polyolefin manufacturing optimization. It's crafted for both novices and seasoned professionals keen on the latest ML applications in…

Machine Learning · Computer Science 2024-01-23 Niket Sharma , Y. A. Liu

The black-box nature of Convolutional Neural Networks (CNNs) and their reliance on large datasets limit their use in complex domains with limited labeled data. Physics-Guided Neural Networks (PGNNs) have emerged to address these limitations…

Computer Vision and Pattern Recognition · Computer Science 2024-09-04 Kishor Datta Gupta , Marufa Kamal , Rakib Hossain Rifat , Mohd Ariful Haque , Roy George

Considering the growing necessity for precise modeling of power electronics amidst operational and environmental uncertainties, this paper introduces an innovative methodology that ingeniously combines model-driven and data-driven…

Systems and Control · Electrical Eng. & Systems 2024-06-25 Peifeng Hui , Chenggang Cui , Pengfeng Lin , Amer M. Y. M. Ghias , Xitong Niu , Chuanlin Zhang

Although an increased availability of computational resources has enabled high-fidelity simulations of turbulent flows, the RANS models are still the dominant tools for industrial applications. However, the predictive capabilities of RANS…

Fluid Dynamics · Physics 2018-11-19 Jian-Xun Wang , Jinlong Wu , Julia Ling , Gianluca Iaccarino , Heng Xiao

Projecting climate change is a generalization problem: we extrapolate the recent past using physical models across past, present, and future climates. Current climate models require representations of processes that occur at scales smaller…

A primary challenge of physics-informed machine learning (PIML) is its generalization beyond the training domain, especially when dealing with complex physical problems represented by partial differential equations (PDEs). This paper aims…

Machine Learning · Computer Science 2023-12-19 Taniya Kapoor , Abhishek Chandra , Daniel M. Tartakovsky , Hongrui Wang , Alfredo Nunez , Rolf Dollevoet

Data-driven Machine Learning has emerged as a promising approach for building accurate and robust statistical models from medical data, which is collected in huge volumes by modern healthcare systems. Existing medical data is not fully…

The next generation of particle physics experiments will face a new era of challenges in data acquisition, due to unprecedented data rates and volumes along with extreme environments and operational constraints. Harnessing this data for…

Instrumentation and Detectors · Physics 2026-03-12 Julia Gonski , Jenni Ott , Shiva Abbaszadeh , Sagar Addepalli , Matteo Cremonesi , Jennet Dickinson , Giuseppe Di Guglielmo , Erdem Yigit Ertorer , Lindsey Gray , Ryan Herbst , Christian Herwig , Tae Min Hong , Benedikt Maier , Maryam Bayat Makou , David Miller , Mark S. Neubauer , Cristián Peña , Dylan Rankin , Seon-Hee , Seo , Giordon Stark , Alexander Tapper , Audrey Corbeil Therrien , Ioannis Xiotidis , Keisuke Yoshihara , G Abarajithan , Sagar Addepalli , Nural Akchurin , Carlos Argüelles , Saptaparna Bhattacharya , Lorenzo Borella , Christian Boutan , Tom Braine , James Brau , Martin Breidenbach , Antonio Chahine , Talal Ahmed Chowdhury , Yuan-Tang Chou , Seokju Chung , Alberto Coppi , Mariarosaria D'Alfonso , Abhilasha Dave , Chance Desmet , Angela Di Fulvio , Karri DiPetrillo , Javier Duarte , Auralee Edelen , Jan Eysermans , Yongbin Feng , Emmett Forrestel , Dolores Garcia , Loredana Gastaldo , Julián García Pardiñas , Lino Gerlach , Loukas Gouskos , Katya Govorkova , Carl Grace , Christopher Grant , Philip Harris , Ciaran Hasnip , Timon Heim , Abraham Holtermann , Tae Min Hong , Gian Michele Innocenti , Koji Ishidoshiro , Miaochen Jin , Jyothisraj Johnson , Stephen Jones , Andreas Jung , Georgia Karagiorgi , Ryan Kastner , Nicholas Kamp , Doojin Kim , Kyoungchul Kong , Katie Kudela , Jelena Lalic , Bo-Cheng Lai , Yun-Tsung Lai , Tommy Lam , Jeffrey Lazar , Aobo Li , Zepeng Li , Haoyun Liu , Vladimir Lončar , Luca Macchiarulo , Christopher Madrid , Benedikt Maier , Zhenghua Ma , Prashansa Mukim , Mark S. Neubauer , Victoria Nguyen , Sungbin Oh , Isobel Ojalvo , Hideyoshi Ozaki , Simone Pagan Griso , Myeonghun Park , Christoph Paus , Santosh Parajuli , Benjamin Parpillon , Sara Pozzi , Ema Puljak , Benjamin Ramhorst , Amy Roberts , Larry Ruckman , Kate Scholberg , Sebastian Schmitt , Noah Singer , Eluned Anne Smith , Alexandre Sousa , Michael Spannowsky , Sioni Summers , Yanwen Sun , Daniel Tapia Takaki , Antonino Tumeo , Caterina Vernieri , Belina von Krosigk , Yash Vora , Linyan Wan , Michael H. L. S. Wang , Amanda Weinstein , Andy White , Simon Williams , Felix Yu

Additive Manufacturing (AM) is a manufacturing paradigm that builds three-dimensional objects from a computer-aided design model by successively adding material layer by layer. AM has become very popular in the past decade due to its…

Machine Learning · Computer Science 2019-08-12 Arindam Paul , Mojtaba Mozaffar , Zijiang Yang , Wei-keng Liao , Alok Choudhary , Jian Cao , Ankit Agrawal

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

Power flow analysis plays a critical role in the control and operation of power systems. The high computational burden of traditional solution methods led to a shift towards data-driven approaches, exploiting the availability of digital…

Systems and Control · Electrical Eng. & Systems 2024-09-17 Victor Eeckhout , Hossein Fani , Md Umar Hashmi , Geert Deconinck

Physical data are representations of the fundamental laws governing the Universe, hiding complex compositional structures often well captured by hierarchical graphs. Hyperbolic spaces are endowed with a non-Euclidean geometry that naturally…

High Energy Physics - Phenomenology · Physics 2024-12-11 Nathaniel S. Woodward , Sang Eon Park , Gaia Grosso , Jeffrey Krupa , Philip Harris

Industrial Cyber-Physical Systems (CPS) are sensitive infrastructure from both safety and economics perspectives, making their reliability critically important. Machine Learning (ML), specifically deep learning, is increasingly integrated…

Machine Learning · Computer Science 2026-04-09 Annemarie Jutte , Uraz Odyurt

Machine learned interatomic potentials (MLIPs) have emerged as powerful tools for molecular dynamics (MD) simulations with their competitive accuracy and computational efficiency. However, MLIPs are often observed to exhibit un-physical…

Materials Science · Physics 2026-02-24 Qianyu Zheng , Victor Fung

Recent advances in deep learning for solving partial differential equations (PDEs) have introduced physics-informed neural networks (PINNs), which integrate machine learning with physical laws. Physics-informed convolutional neural networks…

Computational Engineering, Finance, and Science · Computer Science 2025-11-11 Wanyun Zhou , Haoze Song , Xiaowen Chu

Direct observations of earthquake nucleation and propagation are few and yet the next decade will likely see an unprecedented increase in indirect, surface observations that must be integrated into modeling efforts. Machine learning (ML)…

Mathematical Physics · Physics 2024-07-25 Cody Rucker , Brittany A. Erickson

Heating, Ventilation, and Air-Conditioning (HVAC) systems account for a substantial share of global building energy use, making reliable anomaly detection essential for improving efficiency and reducing emissions. Classical rule-based…

Artificial Intelligence · Computer Science 2025-10-21 Subin Lin , Chuanbo Hua

Training neural operators to approximate mappings between infinite-dimensional function spaces often requires extensive datasets generated by either demanding experimental setups or computationally expensive numerical solvers. This…

Machine Learning · Computer Science 2025-11-18 Arth Sojitra , Omer San

We introduce physics informed neural networks -- neural networks that are trained to solve supervised learning tasks while respecting any given law of physics described by general nonlinear partial differential equations. In this two part…

Artificial Intelligence · Computer Science 2017-11-30 Maziar Raissi , Paris Perdikaris , George Em Karniadakis
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