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Generating molecular graphs is crucial in drug design and discovery but remains challenging due to the complex interdependencies between nodes and edges. While diffusion models have demonstrated their potentiality in molecular graph design,…

机器学习 · 计算机科学 2024-11-11 Xiaoyang Hou , Tian Zhu , Milong Ren , Dongbo Bu , Xin Gao , Chunming Zhang , Shiwei Sun

Diffusion models and their variations, such as rectified flows, generate diverse and high-quality images, but they are still hindered by slow iterative sampling caused by the highly curved generative paths they learn. An important cause of…

计算机视觉与模式识别 · 计算机科学 2026-04-13 Nazir Nayal , Christopher Wewer , Jan Eric Lenssen

In this paper, we explore the potential of generative machine learning models as an alternative to the computationally expensive Monte Carlo (MC) simulations commonly used by the Large Hadron Collider (LHC) experiments. Our objective is to…

高能物理 - 实验 · 物理学 2023-11-21 Allison Xu , Shuo Han , Xiangyang Ju , Haichen Wang

Remote sensing change detection (RSCD) aims to localise changes between two images of the same geographic region. In practice, change masks often follow region-level annotation conventions rather than purely local appearance differences,…

计算机视觉与模式识别 · 计算机科学 2026-05-18 Blaž Rolih , Matic Fučka , Filip Wolf , Luka Čehovin Zajc

Density estimation, which estimates the distribution of data, is an important category of probabilistic machine learning. A family of density estimators is mixture models, such as Gaussian Mixture Model (GMM) by expectation maximization.…

机器学习 · 统计学 2023-10-18 Benyamin Ghojogh , Milad Amir Toutounchian

Diffusion has emerged as a powerful framework for generative modeling, achieving remarkable success in applications such as image and audio synthesis. Enlightened by this progress, we propose a novel diffusion-based approach for symbolic…

机器学习 · 计算机科学 2025-06-02 Zachary Bastiani , Robert M. Kirby , Jacob Hochhalter , Shandian Zhe

Generative AI (GenAI) has revolutionized data-driven modeling by enabling the synthesis of high-dimensional data across various applications, including image generation, language modeling, biomedical signal processing, and anomaly…

机器学习 · 计算机科学 2025-09-09 Yao Xie , Xiuyuan Cheng

MeanFlow (MF) has recently been established as a framework for one-step generative modeling. However, its ``fastforward'' nature introduces key challenges in both the training objective and the guidance mechanism. First, the original MF's…

计算机视觉与模式识别 · 计算机科学 2026-05-12 Zhengyang Geng , Yiyang Lu , Zongze Wu , Eli Shechtman , J. Zico Kolter , Kaiming He

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…

计算机视觉与模式识别 · 计算机科学 2024-07-16 Julian Jorge Andrade Guerreiro , Naoto Inoue , Kento Masui , Mayu Otani , Hideki Nakayama

A common objective in the analysis of tabular data is estimating the conditional distribution (in contrast to only producing predictions) of a set of "outcome" variables given a set of "covariates", which is sometimes referred to as the…

机器学习 · 统计学 2024-10-08 Zhuoqun Wang , Naoki Awaya , Li Ma

Autoregressive models are among the best performing neural density estimators. We describe an approach for increasing the flexibility of an autoregressive model, based on modelling the random numbers that the model uses internally when…

机器学习 · 统计学 2018-06-15 George Papamakarios , Theo Pavlakou , Iain Murray

Flow-based generative models are an important class of exact inference models that admit efficient inference and sampling for image synthesis. Owing to the efficiency constraints on the design of the flow layers, e.g. split coupling flow…

机器学习 · 计算机科学 2020-04-09 Shweta Mahajan , Apratim Bhattacharyya , Mario Fritz , Bernt Schiele , Stefan Roth

Data scarcity and weak supervision continue to limit the performance of machine learning models in many real-world applications, such as mammography, where Multiple Instance Learning (MIL) often offers the best formulation. While recent…

机器学习 · 计算机科学 2026-04-21 Nikola Jovišić , Milica Škipina , Vanja Švenda

To develop a machine sound monitoring system, a method for detecting anomalous sound is proposed. Exact likelihood estimation using Normalizing Flows is a promising technique for unsupervised anomaly detection, but it can fail at…

音频与语音处理 · 电气工程与系统科学 2021-03-17 Kota Dohi , Takashi Endo , Harsh Purohit , Ryo Tanabe , Yohei Kawaguchi

Estimating three-dimensional conformations of a molecular graph allows insight into the molecule's biological and chemical functions. Fast generation of valid conformations is thus central to molecular modeling. Recent advances in…

机器学习 · 计算机科学 2025-02-18 Sohil Atul Shah , Vladlen Koltun

Generative control policies have recently unlocked major progress in robotics. These methods produce action sequences via diffusion or flow matching, with training data provided by demonstrations. But existing methods come with two key…

机器人学 · 计算机科学 2026-03-09 Vince Kurtz , Joel W. Burdick

Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo design flow matching or diffusion-based models are limited to…

机器学习 · 计算机科学 2025-11-24 Riccardo Tedoldi , Ola Engkvist , Patrick Bryant , Hossein Azizpour , Jon Paul Janet , Alessandro Tibo

Diffusion and flow-based models have become the state of the art for generative AI across a wide range of data modalities, including images, videos, shapes, molecules, music, and more. This tutorial provides a self-contained introduction to…

机器学习 · 计算机科学 2026-03-19 Peter Holderrieth , Ezra Erives

Combining discrete and continuous data is an important capability for generative models. We present Discrete Flow Models (DFMs), a new flow-based model of discrete data that provides the missing link in enabling flow-based generative models…

机器学习 · 统计学 2024-06-07 Andrew Campbell , Jason Yim , Regina Barzilay , Tom Rainforth , Tommi Jaakkola

Autoregressive generative models naturally generate variable-length sequences, while non-autoregressive models struggle, often imposing rigid, token-wise structures. We propose Edit Flows, a non-autoregressive model that overcomes these…

机器学习 · 计算机科学 2025-11-13 Marton Havasi , Brian Karrer , Itai Gat , Ricky T. Q. Chen