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Drawing inspiration from the achievements of natural language processing, we adopt self-supervised learning and utilize an equivariant graph neural network to develop a unified platform designed for training generative models capable of…

Materials Science · Physics 2024-08-21 Fangze Liu , Zhantao Chen , Tianyi Liu , Ruyi Song , Yu Lin , Joshua J. Turner , Chunjing Jia

We study the problem of conditional generative modeling based on designated semantics or structures. Existing models that build conditional generators either require massive labeled instances as supervision or are unable to accurately…

Machine Learning · Computer Science 2017-11-06 Zhijie Deng , Hao Zhang , Xiaodan Liang , Luona Yang , Shizhen Xu , Jun Zhu , Eric P. Xing

Deep learning based generative models such as deepfake have been able to generate amazing images and videos. However, these models may need significant transformation when applied to generate crystal materials structures in which the…

Materials Science · Physics 2021-12-15 Yong Zhao , Edirisuriya MD Siriwardane , Jianjun Hu

The digital twin has emerged as a technology to predict the undesirables, and ensure desired performance of complex systems. Although digital twins have got attention in the manufacturing research spectrum, yet their industrial application…

Systems and Control · Electrical Eng. & Systems 2021-04-08 Ali Ahmad Malik

Digital twins are transforming engineering and applied sciences by enabling real-time monitoring, simulation, and predictive analysis of physical systems and processes. However, conventional digital twins rely primarily on passive data…

Computational Engineering, Finance, and Science · Computer Science 2026-03-31 Matteo Torzoni , Domenico Maisto , Andrea Manzoni , Francesco Donnarumma , Giovanni Pezzulo , Alberto Corigliano

Graph structures offer a versatile framework for representing diverse patterns in nature and complex systems, applicable across domains like molecular chemistry, social networks, and transportation systems. While diffusion models have…

Machine Learning · Computer Science 2024-06-10 Adrien Carrel

Simulation-based digital twins must provide accurate, robust and reliable digital representations of their physical counterparts. Quantifying the uncertainty in their predictions plays, therefore, a key role in making better-informed…

Computational Engineering, Finance, and Science · Computer Science 2024-10-14 Daniel Andrés Arcones , Martin Weiser , Phaedon-Stelios Koutsourelakis , Jörg F. Unger

Effective monitoring of freight transportation is essential for advancing sustainable, low-carbon economies. Traditional methods relying on single-modal data and discrete simulations fall short in optimizing intermodal systems holistically.…

Computers and Society · Computer Science 2024-10-25 Xueping Li , Haowen Xu , Jose Tupayachi , Olufemi Omitaomu , Xudong Wang

A unifying mathematical formulation is needed to move from one-off digital twins built through custom implementations to robust digital twin implementations at scale. This work proposes a probabilistic graphical model as a formal…

Computational Engineering, Finance, and Science · Computer Science 2021-04-14 Michael G. Kapteyn , Jacob V. R. Pretorius , Karen E. Willcox

A generative modeling framework is proposed that combines diffusion models and manifold learning to efficiently sample data densities on manifolds. The approach utilizes Diffusion Maps to uncover possible low-dimensional underlying (latent)…

Machine Learning · Computer Science 2025-04-22 Dimitris G. Giovanis , Ellis Crabtree , Roger G. Ghanem , Ioannis G. Kevrekidis

In materials science, the challenge of rapid prototyping materials with desired properties often involves extensive experimentation to find suitable microstructures. Additionally, finding microstructures for given properties is typically an…

Machine Learning · Computer Science 2024-05-22 Sébastien Bompas , Stefan Sandfeld

Diffusion (score-based) generative models have been widely used for modeling various types of complex data, including images, audios, and point clouds. Recently, the deep connection between forward-backward stochastic differential equations…

Machine Learning · Computer Science 2022-06-22 Weitao Du , Tao Yang , He Zhang , Yuanqi Du

This work presents a probabilistic digital twin framework for response prediction in dynamical systems governed by misspecified physics. The approach integrates Gaussian Process Latent Force Models (GPLFM) and Bayesian Neural Networks…

Machine Learning · Computer Science 2025-12-01 Sahil Kashyap , Rajdip Nayek

A powerful approach, and one of the most common ones in structural health monitoring (SHM), is to use data-driven models to make predictions and inferences about structures and their condition. Such methods almost exclusively rely on the…

Machine Learning · Computer Science 2022-03-04 G. Tsialiamanis , D. J. Wagg , N. Dervilis , K. Worden

This paper proposes a two-view deterministic geometric model fitting method, termed Superpixel-based Deterministic Fitting (SDF), for multiple-structure data. SDF starts from superpixel segmentation, which effectively captures prior…

Computer Vision and Pattern Recognition · Computer Science 2016-07-21 Guobao Xiao , Hanzi Wang , Yan Yan , David Suter

Autonomous materials discovery with desired properties is one of the ultimate goals for materials science, and the current studies have been focusing mostly on high-throughput screening based on density functional theory calculations and…

The electronic structure of a material fundamentally determines its underlying physical, and by extension, its functional properties. Consequently, the ability to identify or generate materials with desired electronic properties would…

Materials Science · Physics 2025-04-09 Shuyi Jia , Panchapakesan Ganesh , Victor Fung

We present a framework for constructing real-time digital twins based on structure-preserving reduced finite element models conditioned on a latent variable Z. The approach uses conditional attention mechanisms to learn both a reduced…

Machine Learning · Computer Science 2025-08-12 Brooks Kinch , Benjamin Shaffer , Elizabeth Armstrong , Michael Meehan , John Hewson , Nathaniel Trask

Quantifying biomechanical properties of the human vasculature could deepen our understanding of cardiovascular diseases. Standard nonlinear regression in constitutive modeling requires considerable high-quality data and an explicit form of…

Machine Learning · Computer Science 2023-09-26 Minglang Yin , Zongren Zou , Enrui Zhang , Cristina Cavinato , Jay D. Humphrey , George Em Karniadakis

Urban planning, which aims to design feasible land-use configurations for target areas, has become increasingly essential due to the high-speed urbanization process in the modern era. However, the traditional urban planning conducted by…

Machine Learning · Computer Science 2023-10-05 Xuanming Hu , Wei Fan , Dongjie Wang , Pengyang Wang , Yong Li , Yanjie Fu