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Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn-Sham equations. Recently, deep…

Computational Physics · Physics 2025-10-23 Seongsu Kim , Nayoung Kim , Dongwoo Kim , Sungsoo Ahn

Elastic Riemannian metrics have been used successfully in the past for statistical treatments of functional and curve shape data. However, this usage has suffered from an important restriction: the function boundaries are assumed fixed and…

Methodology · Statistics 2021-05-19 Darshan Bryner , Anuj Srivastava

Functional MRI (fMRI) and diffusion MRI (dMRI) are non-invasive imaging modalities that allow in-vivo analysis of a patient's brain network (known as a connectome). Use of these technologies has enabled faster and better diagnoses and…

Machine Learning · Computer Science 2016-12-06 Colin J Brown , Ghassan Hamarneh

Functional magnetic resonance (fMRI) is an invaluable tool in studying cognitive processes in vivo. Many recent studies use functional connectivity (FC), partial correlation connectivity (PC), or fMRI-derived brain networks to predict…

Neurons and Cognition · Quantitative Biology 2023-08-04 Anton Orlichenko , Gang Qu , Kuan-Jui Su , Anqi Liu , Hui Shen , Hong-Wen Deng , Yu-Ping Wang

Distribution-to-distribution generative models support scientific imaging tasks ranging from modeling cellular perturbation responses to translating medical images across conditions. Trustworthy generation requires reliability, or…

Machine Learning · Computer Science 2026-05-22 Dongxia Wu , Yuhui Zhang , Serena Yeung-Levy , Emma Lundberg , Emily B. Fox

We study the convergence of gradient flows related to learning deep linear neural networks (where the activation function is the identity map) from data. In this case, the composition of the network layers amounts to simply multiplying the…

Optimization and Control · Mathematics 2020-10-16 Bubacarr Bah , Holger Rauhut , Ulrich Terstiege , Michael Westdickenberg

Estimating means on Riemannian manifolds is generally computationally expensive because the Riemannian distance function is not known in closed-form for most manifolds. To overcome this, we show that Riemannian diffusion means can be…

Other Statistics · Statistics 2025-02-19 Frederik Möbius Rygaard , Steen Markvorsen , Søren Hauberg , Stefan Sommer

We introduce CaLMFlow (Causal Language Models for Flow Matching), a novel framework that casts flow matching as a Volterra integral equation (VIE), leveraging the power of large language models (LLMs) for continuous data generation.…

Large efforts are currently under way to systematically map functional connectivity between all pairs of millimeter-scale brain regions using big volumes of neuroimaging data. Functional magnetic resonance imaging (fMRI) can produce these…

Neurons and Cognition · Quantitative Biology 2014-09-24 Enzo Tagliazucchi , Helmut Laufs , Dante R. Chialvo

The task of conditional generation is one of the most important applications of generative models, and numerous methods have been developed to date based on the celebrated flow-based models. However, many flow-based models in use today are…

Machine Learning · Computer Science 2024-07-08 Noboru Isobe , Masanori Koyama , Jinzhe Zhang , Kohei Hayashi , Kenji Fukumizu

Deep generative models often face a fundamental tradeoff: high sample quality can come at the cost of memorisation, where the model reproduces training data rather than generalising across the underlying data geometry. We introduce Carr\'e…

Machine Learning · Computer Science 2026-03-02 Jacob Bamberger , Iolo Jones , Dennis Duncan , Michael M. Bronstein , Pierre Vandergheynst , Adam Gosztolai

Flow Matching (FM) (also referred to as stochastic interpolants or rectified flows) stands out as a class of generative models that aims to bridge in finite time the target distribution $\nu^\star$ with an auxiliary distribution $\mu$,…

Machine Learning · Statistics 2024-09-16 Marta Gentiloni Silveri , Giovanni Conforti , Alain Durmus

Forecasting neural activity in response to naturalistic stimuli remains a key challenge for understanding brain dynamics and enabling downstream neurotechnological applications. Here, we introduce a generative forecasting framework for…

Neurons and Cognition · Quantitative Biology 2026-04-14 Nicole Rogalla , Yuzhen Qin , Mario Senden , Ahmed El-Gazzar , Marcel van Gerven

Discriminative correlation filters (DCF) with deep convolutional features have achieved favorable performance in recent tracking benchmarks. However, most of existing DCF trackers only consider appearance features of current frame, and…

Computer Vision and Pattern Recognition · Computer Science 2018-02-28 Zheng Zhu , Wei Wu , Wei Zou , Junjie Yan

Flow Matching (FM) is a simulation-free method for learning a continuous and invertible flow to interpolate between two distributions, and in particular to generate data from noise. Inspired by the variational nature of the diffusion…

Machine Learning · Statistics 2025-07-14 Chen Xu , Xiuyuan Cheng , Yao Xie

Functional Connectivity (FC) matrices measure the regional interactions in the brain and have been widely used in neurological brain disease classification. However, a FC matrix is neither a natural image which contains shape and texture…

Medical Physics · Physics 2020-01-10 Xiaodan Xing , Qingfeng Li , Hao Wei , Minqing Zhang , Yiqiang Zhan , Xiang Sean Zhou , Zhong Xue , Feng Shi

Flow Matching (FM) is a recent framework for generative modeling that has achieved state-of-the-art performance across various domains, including image, video, audio, speech, and biological structures. This guide offers a comprehensive and…

Flow matching (FM) is increasingly used in scientific domains for time series generation and forecasting, where data often arise from underlying dynamical systems. However, it is not well-understood whether it learns transferable dynamical…

Machine Learning · Statistics 2026-05-08 Soon Hoe Lim , Shizheng Lin , Michael W. Mahoney , N. Benjamin Erichson

We are interested in the challenging problem of modelling densities on Riemannian manifolds with a known symmetry group using normalising flows. This has many potential applications in physical sciences such as molecular dynamics and…

Machine Learning · Statistics 2021-10-05 Danilo J. Rezende , Sébastien Racanière

Existing rectified flow models are based on linear trajectories between data and noise distributions. This linearity enforces zero curvature, which can inadvertently force the image generation process through low-probability regions of the…

Computer Vision and Pattern Recognition · Computer Science 2025-08-26 Yan Luo , Drake Du , Hao Huang , Yi Fang , Mengyu Wang