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A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…

Chemical Physics · Physics 2009-04-22 Bernhard Eckl , Jadran Vrabec , Hans Hasse

Mixed membership models are a flexible class of probabilistic data representations used for unsupervised and semi-supervised learning, allowing each observation to partially belong to multiple clusters or features. In this manuscript, we…

One of the most popular recent areas of machine learning predicates the use of neural networks augmented by information about the underlying process in the form of Partial Differential Equations (PDEs). These physics-informed neural…

Fluid Dynamics · Physics 2025-06-17 Luca Menicali , David H. Richter , Stefano Castruccio

Despite the relentless progress of deep learning models in analyzing the system conditions under cyber-physical events, their abilities are limited in the power system domain due to data availability issues, cost of data acquisition, and…

Systems and Control · Electrical Eng. & Systems 2025-10-31 Mehdi Jabbari Zideh , Sarika Khushalani Solanki

Solving partial differential equations (PDEs) on fine spatio-temporal scales for high-fidelity solutions is critical for numerous scientific breakthroughs. Yet, this process can be prohibitively expensive, owing to the inherent complexities…

Numerical Analysis · Mathematics 2024-04-09 Yulong Lu , Wuzhe Xu

Physics-informed neural networks (PINNs) have garnered significant interest for their potential in solving partial differential equations (PDEs) that govern a wide range of physical phenomena. By incorporating physical laws into the…

Machine Learning · Computer Science 2026-04-24 Jian Cheng Wong , Isaac Yin Chung Lai , Pao-Hsiung Chiu , Chin Chun Ooi , Abhishek Gupta , Yew-Soon Ong

We propose a hybrid physics-informed framework for solving families of parametric linear partial differential equations (PDEs) by combining a meta-learned predictor with a least-squares corrector. The predictor, termed \textbf{KAPI}…

Machine Learning · Computer Science 2026-04-13 Vikas Dwivedi , Monica Sigovan , Bruno Sixou

We introduce a general framework for solving partial differential equations (PDEs) using generative diffusion models. In particular, we focus on the scenarios where we do not have the full knowledge of the scene necessary to apply classical…

Machine Learning · Computer Science 2024-11-04 Jiahe Huang , Guandao Yang , Zichen Wang , Jeong Joon Park

Starting with sets of disorganized observations of spatially varying and temporally evolving systems, obtained at different (also disorganized) sets of parameters, we demonstrate the data-driven derivation of parameter dependent,…

Dynamical Systems · Mathematics 2022-04-27 David W. Sroczynski , Felix P. Kemeth , Ronald R. Coifman , Ioannis G. Kevrekidis

The Lucas & Kanade (LK) algorithm is the method of choice for efficient dense image and object alignment. The approach is efficient as it attempts to model the connection between appearance and geometric displacement through a linear…

Computer Vision and Pattern Recognition · Computer Science 2016-03-30 Chen-Hsuan Lin , Rui Zhu , Simon Lucey

A variety of enhanced statistical and numerical methods are now routinely used to extract comprehensible and relevant thermodynamic information from the vast amount of complex, high-dimensional data obtained from intensive molecular…

Soft Condensed Matter · Physics 2020-10-14 Francois Sicard , Vladimir Koskin , Alessia Annibale , Edina Rosta

This paper introduces a physics-informed machine learning approach for pathloss prediction. This is achieved by including in the training phase simultaneously (i) physical dependencies between spatial loss field and (ii) measured pathloss…

Machine Learning · Statistics 2023-12-15 Steffen Limmer , Alberto Martinez Alba , Nicola Michailow

Modeling physical systems in a generative manner offers several advantages, including the ability to handle partial observations, generate diverse solutions, and address both forward and inverse problems. Recently, diffusion models have…

Machine Learning · Computer Science 2025-05-29 Yi Zhang , Difan Zou

We present a novel deep learning method for estimating time-dependent parameters in Markov processes through discrete sampling. Departing from conventional machine learning, our approach reframes parameter approximation as an optimization…

As a nonlocal extension of continuum mechanics, peridynamics has been widely and effectively applied in different fields where discontinuities in the field variables arise from an initially continuous body. An important component of the…

Numerical Analysis · Mathematics 2021-09-22 Xiao Xu , Marta D'Elia , John T. Foster

In the present work, a machine learning based constitutive model for electro-mechanically coupled material behavior at finite deformations is proposed. Using different sets of invariants as inputs, an internal energy density is formulated…

Computational Engineering, Finance, and Science · Computer Science 2022-08-30 Dominik K. Klein , Rogelio Ortigosa , Jesús Martínez-Frutos , Oliver Weeger

Spatial reaction-diffusion models have been employed to describe many emergent phenomena in biological systems. The modelling technique most commonly adopted in the literature implements systems of partial differential equations (PDEs),…

Quantitative Methods · Quantitative Biology 2015-10-05 Christian A. Yates , Mark B. Flegg

In this paper we show that our Machine Learning (ML) approach, CoMLSim (Composable Machine Learning Simulator), can simulate PDEs on highly-resolved grids with higher accuracy and generalization to out-of-distribution source terms and…

Machine Learning · Computer Science 2022-10-13 Rishikesh Ranade , Chris Hill , Lalit Ghule , Jay Pathak

Inverse problems involving partial differential equations (PDEs) with discontinuous coefficients are fundamental challenges in modeling complex spatiotemporal systems with heterogeneous structures and uncertain dynamics. Traditional…

Machine Learning · Statistics 2025-10-17 Zhikun Zhang , Guanyu Pan , Xiangjun Wang , Yong Xu , Guangtao Zhang

Physics Informed Neural Networks (PINNs) have frequently been used for the numerical approximation of Partial Differential Equations (PDEs). The goal of this paper is to construct PINNs along with a computable upper bound of the error,…

Numerical Analysis · Mathematics 2022-12-19 Lewin Ernst , Karsten Urban