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Despite recent advances, goal-directed generation of structured discrete data remains challenging. For problems such as program synthesis (generating source code) and materials design (generating molecules), finding examples which satisfy…

Machine Learning · Computer Science 2020-10-26 Amina Mollaysa , Brooks Paige , Alexandros Kalousis

Discrete latent space models have recently achieved performance on par with their continuous counterparts in deep variational inference. While they still face various implementation challenges, these models offer the opportunity for a…

Machine Learning · Statistics 2023-08-22 Max Cohen , Maurice Charbit , Sylvain Le Corff

Generating realistic vehicle speed trajectories is a crucial component in evaluating vehicle fuel economy and in predictive control of self-driving cars. Traditional generative models rely on Markov chain methods and can produce accurate…

Machine Learning · Computer Science 2021-12-17 Farnaz Behnia , Dominik Karbowski , Vadim Sokolov

Training generative models that capture rich semantics of the data and interpreting the latent representations encoded by such models are very important problems in un-/self-supervised learning. In this work, we provide a simple algorithm…

Machine Learning · Computer Science 2024-09-02 Samuel C. Hoffman , Payel Das , Karthikeyan Shanmugam , Kahini Wadhawan , Prasanna Sattigeri

In many domains generating variable length sequences through insertions provides greater flexibility over autoregressive models. However, the action space of insertion models is much larger than that of autoregressive models (ARMs) making…

The design space of discrete-space diffusion or flow generative models are significantly less well-understood than their continuous-space counterparts, with many works focusing only on a simple masked construction. In this work, we aim to…

Generative models on discrete state-spaces have a wide range of potential applications, particularly in the domain of natural sciences. In continuous state-spaces, controllable and flexible generation of samples with desired properties has…

Machine Learning · Computer Science 2025-03-27 Hunter Nisonoff , Junhao Xiong , Stephan Allenspach , Jennifer Listgarten

Learning to sample from complex unnormalized distributions is a fundamental challenge in computational physics and machine learning. While score-based and variational methods have achieved success in continuous domains, extending them to…

Machine Learning · Statistics 2026-03-11 Lei Li , Zhen Wang , Lishuo Zhang

Great computational effort is invested in generating equilibrium states for molecular systems using, for example, Markov chain Monte Carlo. We present a probabilistic model that generates statistically independent samples for molecules from…

Machine Learning · Statistics 2021-02-09 Gregor N. C. Simm , José Miguel Hernández-Lobato

The successive discrete structures generated by a sequential algorithm from random input constitute a Markov chain that may exhibit long term dependence on its first few input values. Using examples from random graph theory and search…

Probability · Mathematics 2023-06-22 Rudolf Grübel

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

Quantitative Methods · Quantitative Biology 2020-11-17 Matthew Ragoza , Tomohide Masuda , David Ryan Koes

Deep generative models have been successfully used to learn representations for high-dimensional discrete spaces by representing discrete objects as sequences and employing powerful sequence-based deep models. Unfortunately, these…

Graph structures offer a versatile framework for representing diverse patterns in nature and complex systems, applicable across domains like molecular chemistry, social networks, and transportation systems. While diffusion models have…

Machine Learning · Computer Science 2024-06-10 Adrien Carrel

Developing deep generative models has been an emerging field due to the ability to model and generate complex data for various purposes, such as image synthesis and molecular design. However, the advancement of deep generative models is…

This article makes discrete masked models for the generative modeling of discrete data controllable. The goal is to generate samples of a discrete random variable that adheres to a posterior distribution, satisfies specific constraints, or…

Machine Learning · Computer Science 2024-10-04 Wei Guo , Yuchen Zhu , Molei Tao , Yongxin Chen

This paper describes a discrete state-space model -- and accompanying methods -- for generative modelling. This model generalises partially observed Markov decision processes to include paths as latent variables, rendering it suitable for…

These lecture notes introduce the statistical analysis of continuous-time generative models built from Markov dynamics. We begin with the stochastic-calculus foundations of score-based diffusion models, including time reversal, score…

Statistics Theory · Mathematics 2026-04-27 Eddie Aamari , Arthur Stéphanovitch

We focus on generative autoencoders, such as variational or adversarial autoencoders, which jointly learn a generative model alongside an inference model. Generative autoencoders are those which are trained to softly enforce a prior on the…

Machine Learning · Computer Science 2017-01-13 Antonia Creswell , Kai Arulkumaran , Anil Anthony Bharath

Graph is a prevalent discrete data structure, whose generation has wide applications such as drug discovery and circuit design. Diffusion generative models, as an emerging research focus, have been applied to graph generation tasks.…

Machine Learning · Computer Science 2024-11-05 Zhe Xu , Ruizhong Qiu , Yuzhong Chen , Huiyuan Chen , Xiran Fan , Menghai Pan , Zhichen Zeng , Mahashweta Das , Hanghang Tong

Multilayer switch networks are proposed as artificial generators of high-dimensional discrete data (e.g., binary vectors, categorical data, natural language, network log files, and discrete-valued time series). Unlike deconvolution networks…

Machine Learning · Computer Science 2019-03-15 Payam Delgosha , Naveen Goela
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