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Finding collective variables to describe some important coarse-grained information on physical systems, in particular metastable states, remains a key issue in molecular dynamics. Recently, machine learning techniques have been intensively…

Chemical Physics · Physics 2024-03-15 Tony Lelièvre , Thomas Pigeon , Gabriel Stoltz , Wei Zhang

A Markov chain update scheme using a machine-learned flow-based generative model is proposed for Monte Carlo sampling in lattice field theories. The generative model may be optimized (trained) to produce samples from a distribution…

High Energy Physics - Lattice · Physics 2019-09-10 M. S. Albergo , G. Kanwar , P. E. Shanahan

This study presents a framework for predicting unsteady transonic wing pressure distributions, integrating an autoencoder architecture with graph convolutional networks and graph-based temporal layers to model time dependencies. The…

Machine Learning · Computer Science 2024-11-19 Gabriele Immordino , Andrea Vaiuso , Andrea Da Ronch , Marcello Righi

This paper proposes a new type of generative model that is able to quickly learn a latent representation without an encoder. This is achieved using empirical Bayes to calculate the expectation of the posterior, which is implemented by…

Computer Vision and Pattern Recognition · Computer Science 2021-03-25 Sam Bond-Taylor , Chris G. Willcocks

Graph data structures are fundamental for studying connected entities. With an increase in the number of applications where data is represented as graphs, the problem of graph generation has recently become a hot topic. However, despite its…

By sampling from the latent space of an autoencoder and decoding the latent space samples to the original data space, any autoencoder can simply be turned into a generative model. For this to work, it is necessary to model the autoencoder's…

Machine Learning · Statistics 2023-09-19 Maximilian Coblenz , Oliver Grothe , Fabian Kächele

In this work, we propose \texttt{TimeGrad}, an autoregressive model for multivariate probabilistic time series forecasting which samples from the data distribution at each time step by estimating its gradient. To this end, we use diffusion…

Machine Learning · Computer Science 2021-07-09 Kashif Rasul , Calvin Seward , Ingmar Schuster , Roland Vollgraf

We introduce a new class of generative diffusion models that, unlike conventional denoising diffusion models, achieve a time-homogeneous structure for both the noising and denoising processes, allowing the number of steps to adaptively…

Machine Learning · Statistics 2026-01-23 Sören Christensen , Jan Kallsen , Claudia Strauch , Lukas Trottner

The framework of variational autoencoders allows us to efficiently learn deep latent-variable models, such that the model's marginal distribution over observed variables fits the data. Often, we're interested in going a step further, and…

Machine Learning · Statistics 2020-12-22 Ilyes Khemakhem , Diederik P. Kingma , Ricardo Pio Monti , Aapo Hyvärinen

Modern language models rely on the transformer architecture and attention mechanism to perform language understanding and text generation. In this work, we study learning a 1-layer self-attention model from a set of prompts and associated…

Machine Learning · Computer Science 2024-02-22 M. Emrullah Ildiz , Yixiao Huang , Yingcong Li , Ankit Singh Rawat , Samet Oymak

The goal of this work is to address two limitations in autoencoder-based models: latent space interpretability and compatibility with unstructured meshes. This is accomplished here with the development of a novel graph neural network (GNN)…

Machine Learning · Computer Science 2023-02-20 Shivam Barwey , Varun Shankar , Venkatasubramanian Viswanathan , Romit Maulik

Tensor Gaussian graphical models (GGMs), interpreting conditional independence structures within tensor data, have important applications in numerous areas. Yet, the available tensor data in one single study is often limited due to high…

Machine Learning · Statistics 2022-11-18 Mingyang Ren , Yaoming Zhen , Junhui Wang

Auto-encoders are often used as building blocks of deep network classifier to learn feature extractors, but task-irrelevant information in the input data may lead to bad extractors and result in poor generalization performance of the…

Machine Learning · Computer Science 2016-06-01 Hui Shen , Dehua Li , Hong Wu , Zhaoxiang Zang

This paper focuses on addressing challenges posed by non-homogeneous unstructured grids, commonly used in Computational Fluid Dynamics (CFD). Their prevalence in CFD scenarios has motivated the exploration of innovative approaches for…

Computational Engineering, Finance, and Science · Computer Science 2024-05-08 Gabriele Immordino , Andrea Vaiuso , Andrea Da Ronch , Marcello Righi

In light of the recent advancements in machine learning, we propose a novel approach to neutron source distribution estimation through the utilisation of probabilistic generative models. The estimation is based on a Monte Carlo particle…

Instrumentation and Detectors · Physics 2026-05-13 Jose Ignacio Robledo , Norberto Schmidt , Klaus Lieutenant , Jingjing Li , Stefan Kesselheim , Paul Zakalek

The network intrusion detection task is challenging because of the imbalanced and unlabeled nature of the dataset it operates on. Existing generative adversarial networks (GANs), are primarily used for creating synthetic samples from reals.…

Machine Learning · Computer Science 2022-03-09 Wen Xu , Julian Jang-Jaccard , Tong Liu , Fariza Sabrina

Transformers have become widely used in various tasks, such as natural language processing and machine vision. This paper proposes Gransformer, an algorithm based on Transformer for generating graphs. We modify the Transformer encoder to…

Machine Learning · Computer Science 2024-06-03 Ahmad Khajenezhad , Seyed Ali Osia , Mahmood Karimian , Hamid Beigy

In inference, open-set classification is to either classify a sample into a known class from training or reject it as an unknown class. Existing deep open-set classifiers train explicit closed-set classifiers, in some cases disjointly…

Machine Learning · Computer Science 2020-06-04 Alexander Cao , Yuan Luo , Diego Klabjan

In sentence compression, the task of shortening sentences while retaining the original meaning, models tend to be trained on large corpora containing pairs of verbose and compressed sentences. To remove the need for paired corpora, we…

Computation and Language · Computer Science 2018-09-11 Thibault Févry , Jason Phang

Denoising diffusions are state-of-the-art generative models exhibiting remarkable empirical performance. They work by diffusing the data distribution into a Gaussian distribution and then learning to reverse this noising process to obtain…

Machine Learning · Statistics 2024-02-20 Joe Benton , Yuyang Shi , Valentin De Bortoli , George Deligiannidis , Arnaud Doucet