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Flow and diffusion models are typically pre-trained on limited available data (e.g., molecular samples), covering only a fraction of the valid design space (e.g., the full molecular space). As a consequence, they tend to generate samples…

Machine Learning · Computer Science 2026-02-19 Riccardo De Santi , Kimon Protopapas , Ya-Ping Hsieh , Andreas Krause

Predicting potential and counterfactual outcomes from observational data is central to individualized decision-making, particularly in clinical settings where treatment choices must be tailored to each patient rather than guided solely by…

Machine Learning · Statistics 2026-04-16 Dongze Wu , David I. Inouye , Yao Xie

Variational Bayes is a popular method for approximate inference but its derivation can be cumbersome. To simplify the process, we give a 3-step recipe to identify the posterior form by explicitly looking for linearity with respect to…

Machine Learning · Computer Science 2023-07-11 Mohammad Emtiyaz Khan

Bayesian decision theory outlines a rigorous framework for making optimal decisions based on maximizing expected utility over a model posterior. However, practitioners often do not have access to the full posterior and resort to approximate…

Machine Learning · Statistics 2019-10-29 Tomasz Kuśmierczyk , Joseph Sakaya , Arto Klami

We reinterpret multiplicative noise in neural networks as auxiliary random variables that augment the approximate posterior in a variational setting for Bayesian neural networks. We show that through this interpretation it is both efficient…

Machine Learning · Statistics 2017-06-14 Christos Louizos , Max Welling

The inferential models (IM) framework provides prior-free, frequency-calibrated, posterior probabilistic inference. The key is the use of random sets to predict unobservable auxiliary variables connected to the observable data and unknown…

Statistics Theory · Mathematics 2016-01-26 Ryan Martin , Chuanhai Liu

Normalizing flows are among the most popular paradigms in generative modeling, especially for images, primarily because we can efficiently evaluate the likelihood of a data point. This is desirable both for evaluating the fit of a model,…

Machine Learning · Computer Science 2021-06-29 Frederic Koehler , Viraj Mehta , Andrej Risteski

Social science theories often postulate causal relationships among a set of variables or events. Although directed acyclic graphs (DAGs) are increasingly used to represent these theories, their full potential has not yet been realized in…

Machine Learning · Statistics 2024-01-17 Sourabh Balgi , Adel Daoud , Jose M. Peña , Geoffrey T. Wodtke , Jesse Zhou

Variational inference is computationally challenging in models that contain both conjugate and non-conjugate terms. Methods specifically designed for conjugate models, even though computationally efficient, find it difficult to deal with…

Machine Learning · Computer Science 2017-04-14 Mohammad Emtiyaz Khan , Wu Lin

Natural-gradient methods enable fast and simple algorithms for variational inference, but due to computational difficulties, their use is mostly limited to \emph{minimal} exponential-family (EF) approximations. In this paper, we extend…

Machine Learning · Statistics 2020-11-09 Wu Lin , Mohammad Emtiyaz Khan , Mark Schmidt

Conditional flow matching (CFM) stands out as an efficient, simulation-free approach for training flow-based generative models, achieving remarkable performance for data generation. However, CFM is insufficient to ensure accuracy in…

Machine Learning · Computer Science 2026-02-03 Yuhao Huang , Taos Transue , Shih-Hsin Wang , William Feldman , Hong Zhang , Bao Wang

Variational Bayes methods are popular due to their computational efficiency and adaptability to diverse applications. In specifying the variational family, mean-field classes are commonly used, which enables efficient algorithms such as…

Statistics Theory · Mathematics 2025-11-26 Shitao Fan , Ilsang Ohn , David Dunson , Lizhen Lin

Normalizing flows transform a simple base distribution into a complex target distribution and have proved to be powerful models for data generation and density estimation. In this work, we propose a novel type of normalizing flow driven by…

Machine Learning · Computer Science 2021-07-14 Ruizhi Deng , Bo Chang , Marcus A. Brubaker , Greg Mori , Andreas Lehrmann

Likelihood-free inference (LFI) methods, such as approximate Bayesian computation, have become commonplace for conducting inference in complex models. Many approaches are based on summary statistics or discrepancies derived from synthetic…

Methodology · Statistics 2025-06-06 David T. Frazier , Christopher Drovandi , Lucas Kock , David J. Nott

Density estimation, a central problem in machine learning, can be performed using Normalizing Flows (NFs). NFs comprise a sequence of invertible transformations, that turn a complex target distribution into a simple one, by exploiting the…

Machine Learning · Computer Science 2024-01-04 Massimiliano Patacchiola , Aliaksandra Shysheya , Katja Hofmann , Richard E. Turner

We present a novel theoretical framework for understanding the expressive power of normalizing flows. Despite their prevalence in scientific applications, a comprehensive understanding of flows remains elusive due to their restricted…

Machine Learning · Computer Science 2025-01-30 Felix Draxler , Stefan Wahl , Christoph Schnörr , Ullrich Köthe

Causal inconsistency arises when the underlying causal graphs captured by generative models like \textit{Normalizing Flows} (NFs) are inconsistent with those specified in causal models like \textit{Struct Causal Models} (SCMs). This…

Machine Learning · Computer Science 2024-12-18 Qingyang Zhou , Kangjie Lu , Meng Xu

Transformation-based methods have been an attractive approach in non-parametric inference for problems such as unconditional and conditional density estimation due to their unique hierarchical structure that models the data as flexible…

Statistics Theory · Mathematics 2020-11-06 Sean Plummer , Shuang Zhou , Anirban Bhattacharya , David Dunson , Debdeep Pati

Variational autoencoders (VAE) often use Gaussian or category distribution to model the inference process. This puts a limit on variational learning because this simplified assumption does not match the true posterior distribution, which is…

Machine Learning · Computer Science 2017-02-28 Ke Sun , Xiangliang Zhang

In this paper, we propose a score-based normalizing flow method called DAG-NF to learn dependencies of input observation data. Inspired by Grad-CAM in computer vision, we use jacobian matrix of output on input as causal relationships and…

Machine Learning · Computer Science 2020-10-08 Xiongren Chen