3,762 research outputs found
Gaussian processes autoencoder for dimensionality reduction
Abstract. Learning low dimensional manifold from highly nonlinear data of high dimensionality has become increasingly important for discovering intrinsic representation that can be utilized for data visualization and preprocessing. The autoencoder is a powerful dimensionality reduction technique based on minimizing reconstruction error, and it has regained popularity because it has been efficiently used for greedy pretraining of deep neural networks. Compared to Neural Network (NN), the superiority of Gaussian Process (GP) has been shown in model inference, optimization and performance. GP has been successfully applied in nonlinear Dimensionality Reduction (DR) algorithms, such as Gaussian Process Latent Variable Model (GPLVM). In this paper we propose the Gaussian Processes Autoencoder Model (GPAM) for dimensionality reduction by extending the classic NN based autoencoder to GP based autoencoder. More interestingly, the novel model can also be viewed as back constrained GPLVM (BC-GPLVM) where the back constraint smooth function is represented by a GP. Experiments verify the performance of the newly proposed model
Scalable and Interpretable One-class SVMs with Deep Learning and Random Fourier features
One-class support vector machine (OC-SVM) for a long time has been one of the
most effective anomaly detection methods and extensively adopted in both
research as well as industrial applications. The biggest issue for OC-SVM is
yet the capability to operate with large and high-dimensional datasets due to
optimization complexity. Those problems might be mitigated via dimensionality
reduction techniques such as manifold learning or autoencoder. However,
previous work often treats representation learning and anomaly prediction
separately. In this paper, we propose autoencoder based one-class support
vector machine (AE-1SVM) that brings OC-SVM, with the aid of random Fourier
features to approximate the radial basis kernel, into deep learning context by
combining it with a representation learning architecture and jointly exploit
stochastic gradient descent to obtain end-to-end training. Interestingly, this
also opens up the possible use of gradient-based attribution methods to explain
the decision making for anomaly detection, which has ever been challenging as a
result of the implicit mappings between the input space and the kernel space.
To the best of our knowledge, this is the first work to study the
interpretability of deep learning in anomaly detection. We evaluate our method
on a wide range of unsupervised anomaly detection tasks in which our end-to-end
training architecture achieves a performance significantly better than the
previous work using separate training.Comment: Accepted at European Conference on Machine Learning and Principles
and Practice of Knowledge Discovery in Databases (ECML-PKDD) 201
Machine Learning for Fluid Mechanics
The field of fluid mechanics is rapidly advancing, driven by unprecedented
volumes of data from field measurements, experiments and large-scale
simulations at multiple spatiotemporal scales. Machine learning offers a wealth
of techniques to extract information from data that could be translated into
knowledge about the underlying fluid mechanics. Moreover, machine learning
algorithms can augment domain knowledge and automate tasks related to flow
control and optimization. This article presents an overview of past history,
current developments, and emerging opportunities of machine learning for fluid
mechanics. It outlines fundamental machine learning methodologies and discusses
their uses for understanding, modeling, optimizing, and controlling fluid
flows. The strengths and limitations of these methods are addressed from the
perspective of scientific inquiry that considers data as an inherent part of
modeling, experimentation, and simulation. Machine learning provides a powerful
information processing framework that can enrich, and possibly even transform,
current lines of fluid mechanics research and industrial applications.Comment: To appear in the Annual Reviews of Fluid Mechanics, 202
Constructing grids for molecular quantum dynamics using an autoencoder
A challenge for molecular quantum dynamics (QD) calculations is the curse of
dimensionality with respect to the nuclear degrees of freedom. A common
approach that works especially well for fast reactive processes is to reduce
the dimensionality of the system to a few most relevant coordinates.
Identifying these can become a very difficult task, since they often are highly
unintuitive. We present a machine learning approach that utilizes an
autoencoder that is trained to find a low-dimensional representation of a set
of molecular configurations. These configurations are generated by trajectory
calculations performed on the reactive molecular systems of interest. The
resulting low-dimensional representation can be used to generate a potential
energy surface grid in the desired subspace. Using the G-matrix formalism to
calculate the kinetic energy operator, QD calculations can be carried out on
this grid. In addition to step-by-step instructions for the grid construction,
we present the application to a test system.Comment: 24 pages, 6 figures, articl
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