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Here we propose the Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE) method, a new iterative scheme that uses the deep learning framework of variational autoencoders to enhance sampling in molecular simulations. RAVE…

化学物理 · 物理学 2018-02-13 Joao Marcelo Lamim Ribeiro , Pablo Bravo Collado , Yihang Wang , Pratyush Tiwary

Recent state-of-the-art autoencoder based generative models have an encoder-decoder structure and learn a latent representation with a pre-defined distribution that can be sampled from. Implementing the encoder networks of these models in a…

机器学习 · 计算机科学 2020-05-11 D. T. Braithwaite , M. O'Connor , W. B. Kleijn

Variational auto-encoders (VAEs) are an influential and generally-used class of likelihood-based generative models in unsupervised learning. The likelihood-based generative models have been reported to be highly robust to the…

机器学习 · 计算机科学 2020-10-06 Xuming Ran , Mingkun Xu , Qi Xu , Huihui Zhou , Quanying Liu

Energy-Based Models (EBMs) are an important class of probabilistic models, also known as random fields and undirected graphical models. EBMs are un-normalized and thus radically different from other popular self-normalized probabilistic…

机器学习 · 计算机科学 2024-03-19 Zhijian Ou

We present a novel technique for learning the mass matrices in samplers obtained from discretized dynamics that preserve some energy function. Existing adaptive samplers use Riemannian preconditioning techniques, where the mass matrices are…

机器学习 · 计算机科学 2017-11-08 Anirban Roychowdhury , Srinivasan Parthasarathy

Conditional sampling of variational autoencoders (VAEs) is needed in various applications, such as missing data imputation, but is computationally intractable. A principled choice for asymptotically exact conditional sampling is…

机器学习 · 计算机科学 2023-11-09 Vaidotas Simkus , Michael U. Gutmann

The variational autoencoder (VAE) is a popular probabilistic generative model. However, one shortcoming of VAEs is that the latent variables cannot be discrete, which makes it difficult to generate data from different modes of a…

机器学习 · 统计学 2017-11-21 Jay A. Hennig , Akash Umakantha , Ryan C. Williamson

The electrocardiogram (ECG) is an inexpensive and widely available tool for cardiac assessment. Despite its standardized format and small file size, the high complexity and inter-individual variability of ECG signals (typically a…

机器学习 · 计算机科学 2025-08-04 Christopher Harvey , Sumaiya Shomaji , Zijun Yao , Amit Noheria

The variational autoencoder (VAE) is a well-studied, deep, latent-variable model (DLVM) that efficiently optimizes the variational lower bound of the log marginal data likelihood and has a strong theoretical foundation. However, the VAE's…

机器学习 · 计算机科学 2024-10-08 Surojit Saha , Sarang Joshi , Ross Whitaker

This paper proposes a multichannel source separation technique called the multichannel variational autoencoder (MVAE) method, which uses a conditional VAE (CVAE) to model and estimate the power spectrograms of the sources in a mixture. By…

机器学习 · 统计学 2018-08-28 Hirokazu Kameoka , Li Li , Shota Inoue , Shoji Makino

Variational Autoencoders (VAEs) are well-established as a principled approach to probabilistic unsupervised learning with neural networks. Typically, an encoder network defines the parameters of a Gaussian distributed latent space from…

机器学习 · 计算机科学 2025-05-16 Alan Jeffares , Liyuan Liu

Variational autoencoders (VAEs), as an important aspect of generative models, have received a lot of research interests and reached many successful applications. However, it is always a challenge to achieve the consistency between the…

机器学习 · 计算机科学 2022-05-10 Xiaoyu Chen , Chen Gong , Qiang He , Xinwen Hou , Yu Liu

Optimization of rotating electrical machines is both time- and computationally expensive. Because of the different parametrization, design optimization is commonly executed separately for each machine technology. In this paper, we present…

机器学习 · 计算机科学 2023-08-25 Vivek Parekh , Dominik Flore , Sebastian Schöps

In conducting non-linear dimensionality reduction and feature learning, it is common to suppose that the data lie near a lower-dimensional manifold. A class of model-based approaches for such problems includes latent variables in an unknown…

机器学习 · 统计学 2020-08-20 Deborshee Sen , Theodore Papamarkou , David Dunson

Deep Generative Networks (DGNs) with probabilistic modeling of their output and latent space are currently trained via Variational Autoencoders (VAEs). In the absence of a known analytical form for the posterior and likelihood expectation,…

机器学习 · 计算机科学 2020-06-18 Randall Balestriero , Sebastien Paris , Richard G. Baraniuk

In this paper, we focus on the problem of integrating Energy-based Models (EBM) as guiding priors for motion optimization. EBMs are a set of neural networks that can represent expressive probability density distributions in terms of a Gibbs…

机器人学 · 计算机科学 2023-01-13 Julen Urain , An T. Le , Alexander Lambert , Georgia Chalvatzaki , Byron Boots , Jan Peters

Variational autoencoders (VAEs) are widely used deep generative models capable of learning unsupervised latent representations of data. Such representations are often difficult to interpret or control. We consider the problem of…

机器学习 · 计算机科学 2018-12-18 Jack Klys , Jake Snell , Richard Zemel

We develop interacting particle algorithms for learning latent variable models with energy-based priors. To do so, we leverage recent developments in particle-based methods for solving maximum marginal likelihood estimation (MMLE) problems.…

机器学习 · 统计学 2025-10-15 Joanna Marks , Tim Y. J. Wang , O. Deniz Akyildiz

Variational autoencoders (VAEs) combine latent variables with amortized variational inference, whose optimization usually converges into a trivial local optimum termed posterior collapse, especially in text modeling. By tracking the…

计算与语言 · 计算机科学 2020-04-21 Chen Wu , Prince Zizhuang Wang , William Yang Wang

Variational Autoencoders (VAEs) typically rely on a probabilistic decoder with a predefined likelihood, most commonly an isotropic Gaussian, to model the data conditional on latent variables. While convenient for optimization, this choice…

机器学习 · 统计学 2025-04-29 Chen Xu , Qiang Wang , Lijun Sun