23,209 research outputs found
Multi-view Learning as a Nonparametric Nonlinear Inter-Battery Factor Analysis
Factor analysis aims to determine latent factors, or traits, which summarize
a given data set. Inter-battery factor analysis extends this notion to multiple
views of the data. In this paper we show how a nonlinear, nonparametric version
of these models can be recovered through the Gaussian process latent variable
model. This gives us a flexible formalism for multi-view learning where the
latent variables can be used both for exploratory purposes and for learning
representations that enable efficient inference for ambiguous estimation tasks.
Learning is performed in a Bayesian manner through the formulation of a
variational compression scheme which gives a rigorous lower bound on the log
likelihood. Our Bayesian framework provides strong regularization during
training, allowing the structure of the latent space to be determined
efficiently and automatically. We demonstrate this by producing the first (to
our knowledge) published results of learning from dozens of views, even when
data is scarce. We further show experimental results on several different types
of multi-view data sets and for different kinds of tasks, including exploratory
data analysis, generation, ambiguity modelling through latent priors and
classification.Comment: 49 pages including appendi
Transferable neural networks for enhanced sampling of protein dynamics
Variational auto-encoder frameworks have demonstrated success in reducing
complex nonlinear dynamics in molecular simulation to a single non-linear
embedding. In this work, we illustrate how this non-linear latent embedding can
be used as a collective variable for enhanced sampling, and present a simple
modification that allows us to rapidly perform sampling in multiple related
systems. We first demonstrate our method is able to describe the effects of
force field changes in capped alanine dipeptide after learning a model using
AMBER99. We further provide a simple extension to variational dynamics encoders
that allows the model to be trained in a more efficient manner on larger
systems by encoding the outputs of a linear transformation using time-structure
based independent component analysis (tICA). Using this technique, we show how
such a model trained for one protein, the WW domain, can efficiently be
transferred to perform enhanced sampling on a related mutant protein, the GTT
mutation. This method shows promise for its ability to rapidly sample related
systems using a single transferable collective variable and is generally
applicable to sets of related simulations, enabling us to probe the effects of
variation in increasingly large systems of biophysical interest.Comment: 20 pages, 10 figure
High-Dimensional Regression with Gaussian Mixtures and Partially-Latent Response Variables
In this work we address the problem of approximating high-dimensional data
with a low-dimensional representation. We make the following contributions. We
propose an inverse regression method which exchanges the roles of input and
response, such that the low-dimensional variable becomes the regressor, and
which is tractable. We introduce a mixture of locally-linear probabilistic
mapping model that starts with estimating the parameters of inverse regression,
and follows with inferring closed-form solutions for the forward parameters of
the high-dimensional regression problem of interest. Moreover, we introduce a
partially-latent paradigm, such that the vector-valued response variable is
composed of both observed and latent entries, thus being able to deal with data
contaminated by experimental artifacts that cannot be explained with noise
models. The proposed probabilistic formulation could be viewed as a
latent-variable augmentation of regression. We devise expectation-maximization
(EM) procedures based on a data augmentation strategy which facilitates the
maximum-likelihood search over the model parameters. We propose two
augmentation schemes and we describe in detail the associated EM inference
procedures that may well be viewed as generalizations of a number of EM
regression, dimension reduction, and factor analysis algorithms. The proposed
framework is validated with both synthetic and real data. We provide
experimental evidence that our method outperforms several existing regression
techniques
Approximated and User Steerable tSNE for Progressive Visual Analytics
Progressive Visual Analytics aims at improving the interactivity in existing
analytics techniques by means of visualization as well as interaction with
intermediate results. One key method for data analysis is dimensionality
reduction, for example, to produce 2D embeddings that can be visualized and
analyzed efficiently. t-Distributed Stochastic Neighbor Embedding (tSNE) is a
well-suited technique for the visualization of several high-dimensional data.
tSNE can create meaningful intermediate results but suffers from a slow
initialization that constrains its application in Progressive Visual Analytics.
We introduce a controllable tSNE approximation (A-tSNE), which trades off speed
and accuracy, to enable interactive data exploration. We offer real-time
visualization techniques, including a density-based solution and a Magic Lens
to inspect the degree of approximation. With this feedback, the user can decide
on local refinements and steer the approximation level during the analysis. We
demonstrate our technique with several datasets, in a real-world research
scenario and for the real-time analysis of high-dimensional streams to
illustrate its effectiveness for interactive data analysis
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