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Flow-based generative models can face significant challenges when modeling scientific data with multiscale Fourier spectra, often producing large errors in fine-scale features. We address this problem within the framework of stochastic…

Machine Learning · Statistics 2025-09-04 Yifan Chen , Eric Vanden-Eijnden

Characterization of quantum systems from experimental data is a central problem in quantum science and technology. But which measurements should be used to gather data in the first place? While optimal measurement choices can be worked out…

Quantum Physics · Physics 2025-07-15 Jiaxin Huang , Yan Zhu , Giulio Chiribella , Ya-Dong Wu

Sampling a target probability distribution with an unknown normalization constant is a fundamental challenge in computational science and engineering. Recent work shows that algorithms derived by considering gradient flows in the space of…

Machine Learning · Statistics 2024-03-12 Yifan Chen , Daniel Zhengyu Huang , Jiaoyang Huang , Sebastian Reich , Andrew M Stuart

Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized…

Quantum Physics · Physics 2025-03-27 Muqing Zheng , Bo Peng , Ang Li , Xiu Yang , Karol Kowalski

Quantum simulation using time evolution in phase estimation-based quantum algorithms can yield unbiased solutions of classically intractable models. However, long runtimes open such algorithms to decoherence. We show how measurement-based…

Quantum Physics · Physics 2022-08-11 Woo-Ram Lee , Zhangjie Qin , Robert Raussendorf , Eran Sela , V. W. Scarola

Quantum computing has recently emerged as a transformative technology. Yet, its promised advantages rely on efficiently translating quantum operations into viable physical realizations. In this work, we use generative machine learning…

Quantum Physics · Physics 2024-05-22 Florian Fürrutter , Gorka Muñoz-Gil , Hans J. Briegel

Building efficient and effective generative models for neural network weights has been a research focus of significant interest that faces challenges posed by the high-dimensional weight spaces of modern neural networks and their…

Machine Learning · Computer Science 2026-05-01 Saumya Gupta , Scott Biggs , Moritz Laber , Zohair Shafi , Robin Walters , Ayan Paul

Generative molecular optimization aims to design molecules with properties surpassing those of existing compounds. However, such candidates are rare and expensive to evaluate, yielding sample efficiency essential. Additionally, surrogate…

Quantum graph states are critical resources for various quantum algorithms, and also determine essential interconnections in distributed quantum computing. There are two schemes for generating graph states probabilistic scheme and…

Hardware Architecture · Computer Science 2025-03-26 Xiangyu Ren , Yuexun Huang , Zhiding Liang , Antonio Barbalace

Stochastic simulation models effectively capture complex system dynamics but are often too slow for real-time decision-making. Traditional metamodeling techniques learn relationships between simulator inputs and a single output summary…

Machine Learning · Computer Science 2026-01-21 L. Jeff Hong , Yanxi Hou , Qingkai Zhang , Xiaowei Zhang

In this work, we develop new pulse designs and embedding strategies to improve the analog quantum subroutines of hybrid column generation (CG) algorithms based on neutral-atoms quantum computers (NAQCs). These strategies are designed to…

Quantum Physics · Physics 2026-03-02 Cédrick Perron , Yves Bérubé-Lauzière , Victor Drouin-Touchette

We propose a new method in which a generative network (GN) integrate into a reduced-order model (ROM) framework is used to solve inverse problems for partial differential equations (PDE). The aim is to match available measurements and…

Machine Learning · Computer Science 2025-06-17 Vinicius L. S. Silva , Claire E. Heaney , Nenko Nenov , Christopher C. Pain

Flow-based Generative Models (FGMs) effectively transform noise into complex data distributions. Incorporating Optimal Transport (OT) to couple noise and data during FGM training has been shown to improve the straightness of flow…

Machine Learning · Computer Science 2025-10-20 Lingkai Kong , Molei Tao , Yang Liu , Bryan Wang , Jinmiao Fu , Chien-Chih Wang , Huidong Liu

Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation. Key challenges in explainability and sample efficiency present…

Biomolecules · Quantitative Biology 2024-03-05 Jeff Guo , Philippe Schwaller

Taming the generation outcome of state of the art Diffusion and Flow-Matching (FM) models without having to re-train a task-specific model unlocks a powerful tool for solving inverse problems, conditional generation, and controlled…

Machine Learning · Computer Science 2024-07-23 Heli Ben-Hamu , Omri Puny , Itai Gat , Brian Karrer , Uriel Singer , Yaron Lipman

Generative models have gained popularity for their potential applications in imaging science, such as image reconstruction, posterior sampling and data sharing. Flow-based generative models are particularly attractive due to their ability…

Machine Learning · Computer Science 2023-12-14 Varun A. Kelkar , Rucha Deshpande , Arindam Banerjee , Mark A. Anastasio

To compute models for Water Distribution Networks (WDN), a large system of non-linear equations needs to be solved. The hallmark algorithm for computing these models is the Newton-Raphson Global Gradient Algorithm (NR-GGA), which solves…

Quantum Physics · Physics 2025-07-10 Carlos Romero Rocha , Nicolas Renaud , Koen Leijnse , Samuel van Beek , Mario Castro-Gama

High training costs of generative models and the need to fine-tune them for specific tasks have created a strong interest in model reuse and composition. A key challenge in composing iterative generative processes, such as GFlowNets and…

Machine Learning · Computer Science 2023-09-29 Timur Garipov , Sebastiaan De Peuter , Ge Yang , Vikas Garg , Samuel Kaski , Tommi Jaakkola

Finding a suitable layout represents a crucial task for diverse applications in graphic design. Motivated by simpler and smoother sampling trajectories, we explore the use of Flow Matching as an alternative to current diffusion-based layout…

Computer Vision and Pattern Recognition · Computer Science 2024-07-16 Julian Jorge Andrade Guerreiro , Naoto Inoue , Kento Masui , Mayu Otani , Hideki Nakayama

The goal of generative machine learning is to model the probability distribution underlying a given data set. This probability distribution helps to characterize the generation process of the data samples. While classical generative machine…

Quantum Physics · Physics 2021-11-29 Christa Zoufal