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We propose Scalable Mechanistic Neural Network (S-MNN), an enhanced neural network framework designed for scientific machine learning applications involving long temporal sequences. By reformulating the original Mechanistic Neural Network…

Machine Learning · Computer Science 2026-05-15 Jiale Chen , Dingling Yao , Adeel Pervez , Dan Alistarh , Francesco Locatello

Across scientific domains, a fundamental challenge is to characterize and compute the mappings from underlying physical processes to observed signals and measurements. While nonlinear neural networks have achieved considerable success, they…

Machine Learning · Computer Science 2025-08-11 Alexander DeLise , Kyle Loh , Krish Patel , Meredith Teague , Andrea Arnold , Matthias Chung

Deep learning has become a pivotal technology in fields such as computer vision, scientific computing, and dynamical systems, significantly advancing these disciplines. However, neural Networks persistently face challenges related to…

Machine Learning · Computer Science 2025-10-14 Yongshuai Liu , Lianfang Wang , Kuilin Qin , Qinghua Zhang , Faqiang Wang , Li Cui , Jun Liu , Yuping Duan , Tieyong Zeng

Besides training, mathematical optimization is also used in deep learning to model and solve formulations over trained neural networks for purposes such as verification, compression, and optimization with learned constraints. However,…

Optimization and Control · Mathematics 2024-01-30 Jiatai Tong , Junyang Cai , Thiago Serra

Many physical processes such as weather phenomena or fluid mechanics are governed by partial differential equations (PDEs). Modelling such dynamical systems using Neural Networks is an active research field. However, current methods are…

Machine Learning · Computer Science 2022-10-12 Andrzej Dulny , Andreas Hotho , Anna Krause

(Partial) differential equations (PDEs) are fundamental tools for describing natural phenomena, making their solution crucial in science and engineering. While traditional methods, such as the finite element method, provide reliable…

Machine Learning · Computer Science 2025-03-11 Viggo Moro , Luiz F. O. Chamon

We present Mechanistic PDE Networks -- a model for discovery of governing partial differential equations from data. Mechanistic PDE Networks represent spatiotemporal data as space-time dependent linear partial differential equations in…

Machine Learning · Computer Science 2025-06-12 Adeel Pervez , Efstratios Gavves , Francesco Locatello

The breakthrough in Deep Learning neural networks has transformed the use of AI and machine learning technologies for the analysis of very large experimental datasets. These datasets are typically generated by large-scale experimental…

Machine Learning · Computer Science 2021-10-26 Jeyan Thiyagalingam , Mallikarjun Shankar , Geoffrey Fox , Tony Hey

This paper investigates the use of probabilistic neural networks (PNNs) to model aleatoric uncertainty, which refers to the inherent variability in the input-output relationships of a system, often characterized by unequal variance or…

Machine Learning · Statistics 2024-02-22 Farhad Pourkamali-Anaraki , Jamal F. Husseini , Scott E. Stapleton

Differential equations are used in a wide variety of disciplines, describing the complex behavior of the physical world. Analytic solutions to these equations are often difficult to solve for, limiting our current ability to solve complex…

Machine Learning · Computer Science 2022-08-09 Ethan Mills , Alexey Pozdnyakov

Machine learning is finding increasingly broad application in the physical sciences. This most often involves building a model relationship between a dependent, measurable output and an associated set of controllable, but complicated,…

Computational Physics · Physics 2018-08-29 Brian K. Spears

Many problems in science and engineering can be represented by a set of partial differential equations (PDEs) through mathematical modeling. Mechanism-based computation following PDEs has long been an essential paradigm for studying topics…

Machine Learning · Computer Science 2022-11-21 Shudong Huang , Wentao Feng , Chenwei Tang , Jiancheng Lv

Machine learning is rapidly making its pathway across all of the natural sciences, including physical sciences. The rate at which ML is impacting non-scientific disciplines is incomparable to that in the physical sciences. This is partly…

Machine Learning · Computer Science 2025-02-26 Nour Makke , Sanjay Chawla

Control problems frequently arise in scientific and industrial applications, where the objective is to steer a dynamical system from an initial state to a desired target state. Recent advances in deep learning and automatic differentiation…

Systems and Control · Electrical Eng. & Systems 2026-01-09 Lucas Böttcher

Recent years have witnessed a growth in mathematics for deep learning--which seeks a deeper understanding of the concepts of deep learning with mathematics and explores how to make it more robust--and deep learning for mathematics, where…

Machine Learning · Computer Science 2023-10-31 Derick Nganyu Tanyu , Jianfeng Ning , Tom Freudenberg , Nick Heilenkötter , Andreas Rademacher , Uwe Iben , Peter Maass

Numerical approximations of partial differential equations (PDEs) are routinely employed to formulate the solution of physics, engineering, and mathematical problems involving functions of several variables, such as the propagation of heat…

Physics-informed neural networks (PINNs) have emerged as a promising approach to solving partial differential equations (PDEs) using neural networks, particularly in data-scarce scenarios, due to their unsupervised training capability.…

Machine Learning · Computer Science 2025-03-25 Edgar Torres , Jonathan Schiefer , Mathias Niepert

Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the…

Chemical Physics · Physics 2019-11-11 Frank Noé , Alexandre Tkatchenko , Klaus-Robert Müller , Cecilia Clementi

Scientific machine learning is an emerging field that broadly describes the combination of scientific computing and machine learning to address challenges in science and engineering. Within the context of differential equations, this has…

Machine Learning · Computer Science 2026-04-03 Laurens R. Lueg , Victor Alves , Daniel Schicksnus , John R. Kitchin , Carl D. Laird , Lorenz T. Biegler

Classic algorithms and machine learning systems like neural networks are both abundant in everyday life. While classic computer science algorithms are suitable for precise execution of exactly defined tasks such as finding the shortest path…

Machine Learning · Computer Science 2022-09-02 Felix Petersen
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