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Machine learning (ML) offers promising new approaches to tackle complex problems and has been increasingly adopted in chemical and materials sciences. Broadly speaking, ML models employ generic mathematical functions and attempt to learn…

Materials Science · Physics 2024-08-21 Jin Dai , Santosh Adhikari , Mingjian Wen

Simulators based on neural networks offer a path to orders-of-magnitude faster electromagnetic wave simulations. Existing models, however, only address narrowly tailored classes of problems and only scale to systems of a few dozen degrees…

Optics · Physics 2024-04-02 Charles Dove , Jatearoon Boondicharern , Laura Waller

This paper introduces Quantum Orthogonal Separable Physics-Informed Neural Networks (QO-SPINNs), a novel architecture for solving Partial Differential Equations, integrating quantum computing principles to address the computational…

Quantum Physics · Physics 2025-11-18 Pietro Zanotta , Ljubomir Budinski , Caglar Aytekin , Valtteri Lahtinen

This paper proposes a novel uncertainty quantification framework for computationally demanding systems characterized by a large vector of non-Gaussian uncertainties. It combines state-of-the-art techniques in advanced Monte Carlo sampling…

Computation · Statistics 2018-03-05 Phaedon-Stelios Koutsourelakis

The present paper describes the development of a novel and comprehensive computational framework to simulate solidification problems in materials processing, specifically casting processes. Heat transfer, solidification and fluid flow due…

Numerical Analysis · Computer Science 2020-10-06 Shantanu Shahane , Narayana Aluru , Placid Ferreira , Shiv G Kapoor , Surya Pratap Vanka

Image-based computational fluid dynamics (CFD) modeling enables derivation of hemodynamic information, which has become a paradigm in cardiovascular research and healthcare. Nonetheless, the predictive accuracy largely depends on precisely…

Fluid Dynamics · Physics 2021-07-20 Han Gao , Xueyu Zhu , Jian-Xun Wang

The high energy physics unfolding problem is an important statistical inverse problem in data analysis at the Large Hadron Collider (LHC) at CERN. The goal of unfolding is to make nonparametric inferences about a particle spectrum from…

Applications · Statistics 2017-06-09 Mikael Kuusela , Philip B. Stark

Partial differential equations (PDEs) play a crucial role in financial mathematics, particularly in portfolio optimization, and solving them using classical numerical or neural network methods has always posed significant challenges. Here,…

Quantum Physics · Physics 2026-04-07 Letao Wang , Abdel Lisser , Sreejith Sreekumar , Zeno Toffano

We propose a neural network-based meta-learning method to efficiently solve partial differential equation (PDE) problems. The proposed method is designed to meta-learn how to solve a wide variety of PDE problems, and uses the knowledge for…

Machine Learning · Statistics 2023-10-23 Tomoharu Iwata , Yusuke Tanaka , Naonori Ueda

Deep learning-based numerical schemes for solving high-dimensional backward stochastic differential equations (BSDEs) have recently raised plenty of scientific interest. While they enable numerical methods to approximate very…

Numerical Analysis · Mathematics 2023-10-06 Lorenc Kapllani , Long Teng , Matthias Rottmann

Models are often given in terms of differential equations to represent physical systems. In the presence of uncertainty, accurate prediction of the behavior of these systems using the models requires understanding the effect of uncertainty…

Computational Physics · Physics 2020-08-12 Subhayan De

The ability to predict trajectories of surrounding agents and obstacles is a crucial component in many robotic applications. Data-driven approaches are commonly adopted for state prediction in scenarios where the underlying dynamics are…

Robotics · Computer Science 2025-04-28 Kaiyuan Tan , Peilun Li , Jun Wang , Thomas Beckers

An accurate description of information is relevant for a range of problems in atomistic machine learning (ML), such as crafting training sets, performing uncertainty quantification (UQ), or extracting physical insights from large datasets.…

Materials Science · Physics 2025-05-02 Daniel Schwalbe-Koda , Sebastien Hamel , Babak Sadigh , Fei Zhou , Vincenzo Lordi

In the realm of computational fluid dynamics, traditional numerical methods, which heavily rely on discretization, typically necessitate the formulation of partial differential equations (PDEs) in conservative form to accurately capture…

Model correction is essential for reliable PDE learning when the governing physics is misspecified due to simplified assumptions or limited observations. In the machine learning literature, existing correction methods typically operate in…

Numerical Analysis · Mathematics 2026-03-27 Wenwen Zhou , Xiaodong Feng , Ling Guo , Hao Wu

While neural networks have demonstrated impressive performance across various tasks, accurately quantifying uncertainty in their predictions is essential to ensure their trustworthiness and enable widespread adoption in critical systems.…

Machine Learning · Statistics 2025-11-11 Joseph Wilson , Chris van der Heide , Liam Hodgkinson , Fred Roosta

Physics-informed deep learning often faces optimization challenges due to the complexity of solving partial differential equations (PDEs), which involve exploring large solution spaces, require numerous iterations, and can lead to unstable…

In modern process industries, data-driven models are important tools for real-time monitoring when key performance indicators are difficult to measure directly. While accurate predictions are essential, reliable uncertainty quantification…

Machine Learning · Computer Science 2026-04-07 Yiran Ma , Jerome Le Ny , Zhichao Chen , Zhihuan Song

Surface reconstruction is a vital tool in a wide range of areas of medical image analysis and clinical research. Despite the fact that many methods have proposed solutions to the reconstruction problem, most, due to their deterministic…

Computer Vision and Pattern Recognition · Computer Science 2018-07-31 Katarína Tóthová , Sarah Parisot , Matthew C. H. Lee , Esther Puyol-Antón , Lisa M. Koch , Andrew P. King , Ender Konukoglu , Marc Pollefeys

Time-dependent partial differential equations are a significant class of equations that describe the evolution of various physical phenomena over time. One of the open problems in scientific computing is predicting the behaviour of the…

Numerical Analysis · Mathematics 2025-06-30 Zhenyi Zhu , Yuchen Huang , Liu Liu