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Efficient sampling of the Boltzmann distribution of molecular systems is a long-standing challenge. Recently, instead of generating long molecular dynamics simulations, generative machine learning methods such as normalizing flows have been…

Machine Learning · Computer Science 2024-08-06 Henrik Schopmans , Pascal Friederich

The purpose of training neural networks is to achieve high generalization performance on unseen inputs. However, when trained on imbalanced datasets, a model's prediction tends to favor majority classes over minority classes, leading to…

Computer Vision and Pattern Recognition · Computer Science 2025-08-27 Hiroaki Aizawa , Yuta Naito , Kohei Fukuda

Sampling from unnormalized densities is analogous to the generative modeling problem, but the target distribution is defined by a known energy function instead of data samples. Because evaluating the energy function is often costly, a…

Machine Learning · Computer Science 2026-05-06 Aaron Havens , Brian Karrer , Neta Shaul

The field of general-purpose robotics has recently embraced powerful probabilistic diffusion-based models to learn the complex embodiment behaviours. However, existing models often come with significant trade-offs, namely high computational…

Robotics · Computer Science 2026-02-26 Jialong Li , Simon Kristoffersson Lind , Wenrui Xie , Maj Stenmark , Volker Krüger

We introduce TzK (pronounced "task"), a conditional probability flow-based model that exploits attributes (e.g., style, class membership, or other side information) in order to learn tight conditional prior around manifolds of the target…

Machine Learning · Computer Science 2019-02-21 Micha Livne , David J. Fleet

Quantile regression has become a valuable tool to analyze heterogeneous covaraite-response associations that are often encountered in practice. The development of quantile regression methodology for high-dimensional covariates primarily…

Methodology · Statistics 2015-07-06 Qi Zheng , Limin Peng , Xuming He

A machine learning method to predict steady external fluid flows using elliptic input features is introduced. Using data from as few as one high-fidelity simulation, the proposed method produces models generalizable under changes to…

We demonstrate several techniques to encourage practical uses of neural networks for fluid flow estimation. In the present paper, three perspectives which are remaining challenges for applications of machine learning to fluid dynamics are…

Fluid Dynamics · Physics 2022-05-19 Masaki Morimoto , Kai Fukami , Kai Zhang , Koji Fukagata

Modeling complex conditional distributions is critical in a variety of settings. Despite a long tradition of research into conditional density estimation, current methods employ either simple parametric forms or are difficult to learn in…

Machine Learning · Statistics 2018-02-15 Brian L Trippe , Richard E Turner

Conventional diffusion models typically relies on a fixed forward process, which implicitly defines complex marginal distributions over latent variables. This can often complicate the reverse process' task in learning generative…

Machine Learning · Statistics 2025-06-10 Grigory Bartosh , Dmitry Vetrov , Christian A. Naesseth

Normalizing flows are a class of generative models that enable exact likelihood evaluation. While these models have already found various applications in particle physics, normalizing flows are not flexible enough to model many of the…

High Energy Physics - Phenomenology · Physics 2022-09-07 Rob Verheyen

In the regression problem, L1 and L2 are the most commonly used loss functions, which produce mean predictions with different biases. However, the predictions are neither robust nor adequate enough since they only capture a few conditional…

Machine Learning · Computer Science 2019-11-14 Faen Zhang , Xinyu Fan , Hui Xu , Pengcheng Zhou , Yujian He , Junlong Liu

A prominent goal of representation learning research is to achieve representations which are factorized in a useful manner with respect to the ground truth factors of variation. The fields of disentangled and equivariant representation…

Machine Learning · Computer Science 2023-09-26 Yue Song , T. Anderson Keller , Nicu Sebe , Max Welling

Temporal coherence is a valuable source of information in the context of optical flow estimation. However, finding a suitable motion model to leverage this information is a non-trivial task. In this paper we propose an unsupervised online…

Computer Vision and Pattern Recognition · Computer Science 2018-06-05 Daniel Maurer , Andrés Bruhn

Normalizing flows are a popular class of models for approximating probability distributions. However, their invertible nature limits their ability to model target distributions whose support have a complex topological structure, such as…

Machine Learning · Statistics 2022-02-25 Vincent Stimper , Bernhard Schölkopf , José Miguel Hernández-Lobato

Recent work shows that path gradient estimators for normalizing flows have lower variance compared to standard estimators for variational inference, resulting in improved training. However, they are often prohibitively more expensive from a…

Machine Learning · Computer Science 2024-03-26 Lorenz Vaitl , Ludwig Winkler , Lorenz Richter , Pan Kessel

The unsupervised task of aligning two or more distributions in a shared latent space has many applications including fair representations, batch effect mitigation, and unsupervised domain adaptation. Existing flow-based approaches estimate…

Machine Learning · Computer Science 2022-03-17 Zeyu Zhou , Ziyu Gong , Pradeep Ravikumar , David I. Inouye

Graphical flows add further structure to normalizing flows by encoding non-trivial variable dependencies. Previous graphical flow models have focused primarily on a single flow direction: the normalizing direction for density estimation, or…

Machine Learning · Computer Science 2022-04-27 Jacobie Mouton , Steve Kroon

Policy gradient based reinforcement learning algorithms coupled with neural networks have shown success in learning complex policies in the model free continuous action space control setting. However, explicitly parameterized policies are…

Machine Learning · Computer Science 2019-09-30 Oliver Richter , Roger Wattenhofer

The increased availability of massive data sets provides a unique opportunity to discover subtle patterns in their distributions, but also imposes overwhelming computational challenges. To fully utilize the information contained in big…

Statistics Theory · Mathematics 2018-04-12 Stanislav Volgushev , Shih-Kang Chao , Guang Cheng