We propose a simple and efficient clustering method for high-dimensional data with a large number of clusters. Our algorithm achieves high-performance by evaluating distances of datapoints with a subset of the cluster centres. Our contribution is substantially more efficient than k-means as it does not require an all to all comparison of data points and clusters. We show that the optimal solutions of our approximation are the same as in the exact solution. However, our approach is considerably more efficient at extracting these clusters compared to the state-of-the-art. We compare our approximation with the exact k-means and alternative approximation approaches on a series of standardised clustering tasks. For the evaluation, we consider the algorithmic complexity, including number of operations to convergence, and the stability of the results.

We study optimal image encoding based on a generative approach with non-linear feature combinations and explicit position encoding. Some earlier models used a separate encoding of features and their positions to facilitate invariant data encoding and recognition. All probabilistic generative models with explicit position encoding have so far assumed a linear superposition of components to encode image patches. Here, we for the first time apply a model with non-linear feature superposition and explicit position encoding. By avoiding linear superpositions, the studied model represents a closer match to component occlusions which are ubiquitous in natural images.

ProSper is a python library containing probabilistic algorithms to learn dictionaries. Given a set of data points, the implemented algorithms seek to learn the elementary components that have generated the data. The library widens the scope of dictionary learning approaches beyond implementations of standard approaches such as ICA, NMF or standard L1 sparse coding. The implemented algorithms are especially well-suited in cases when data consist of components that combine non-linearly and/or for data requiring flexible prior distributions. Furthermore, the implemented algorithms go beyond standard approaches by inferring prior and noise parameters of the data, and they provide rich a-posteriori approximations for inference. The library is designed to be extendable and it currently includes: Binary Sparse Coding (BSC), Ternary Sparse Coding (TSC), Discrete Sparse Coding (DSC), Maximal Causes Analysis (MCA), Maximum Magnitude Causes Analysis (MMCA), and Gaussian Sparse Coding (GSC, a recent spike-and-slab sparse coding approach). The algorithms are scalable due to a combination of variational approximations and parallelization. Implementations of all algorithms allow for parallel execution on multiple CPUs and multiple machines for medium to large-scale applications. Typical large-scale runs of the algorithms can use hundreds of CPUs to learn hundreds of dictionary elements from data with tens of millions of floating-point numbers such that models with several hundred thousand parameters can be optimized. The library is designed to have minimal dependencies and to be easy to use. It targets users of dictionary learning algorithms and Machine Learning researchers.

The wavelet scattering transform is an invariant signal representation suitable for many signal processing and machine learning applications. We present the Kymatio software package, an easy-to-use, high-performance Python implementation of the scattering transform in 1D, 2D, and 3D that is compatible with modern deep learning frameworks. All transforms may be executed on a GPU (in addition to CPU), offering a considerable speed up over CPU implementations. The package also has a small memory footprint, resulting inefficient memory usage. The source code, documentation, and examples are available undera BSD license at https://www.kymat.io/

We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which we compute invariant "solid harmonic scattering coefficients" that account for different types of interactions at different scales. Multi-linear regressions of various physical properties of molecules are computed from these invariant coefficients. Numerical experiments show that these regressions have near state of the art performance, even with relatively few training examples. Predictions over small sets of scattering coefficients can reach a DFT precision while being interpretable.

We investigate the optimization of two probabilistic generative models with binary latent variables using a novel variational EM approach. The approach distinguishes itself from previous variational approaches by using latent states as variational parameters. Here we use efficient and general purpose sampling procedures to vary the latent states, and investigate the "black box" applicability of the resulting optimization procedure. For general purpose applicability, samples are drawn from approximate marginal distributions of the considered generative model as well as from the model's prior distribution. As such, variational sampling is defined in a generic form, and is directly executable for a given model. As a proof of concept, we then apply the novel procedure (A) to Binary Sparse Coding (a model with continuous observables), and (B) to basic Sigmoid Belief Networks (which are models with binary observables). Numerical experiments verify that the investigated approach efficiently as well as effectively increases a variational free energy objective without requiring any additional analytical steps.

We introduce a solid harmonic wavelet scattering representation, invariant to rigid motion and stable to deformations, for regression and classification of 2D and 3D signals. Solid harmonic wavelets are computed by multiplying solid harmonic functions with Gaussian windows dilated at different scales. Invariant scattering coefficients are obtained by cascading such wavelet transforms with the complex modulus nonlinearity. We study an application of solid harmonic scattering invariants to the estimation of quantum molecular energies, which are also invariant to rigid motion and stable with respect to deformations. A multilinear regression over scattering invariants provides close to state of the art results over small and large databases of organic molecules.

We study optimal image encoding based on a generative approach with non-linear feature combinations and explicit position encoding. By far most approaches to unsupervised learning learning of visual features, such as sparse coding or ICA, account for translations by representing the same features at different positions. Some earlier models used a separate encoding of features and their positions to facilitate invariant data encoding and recognition. All probabilistic generative models with explicit position encoding have so far assumed a linear superposition of components to encode image patches. Here, we for the first time apply a model with non-linear feature superposition and explicit position encoding. By avoiding linear superpositions, the studied model represents a closer match to component occlusions which are ubiquitous in natural images. In order to account for occlusions, the non-linear model encodes patches qualitatively very different from linear models by using component representations separated into mask and feature parameters. We first investigated encodings learned by the model using artificial data with mutually occluding components. We find that the model extracts the components, and that it can correctly identify the occlusive components with the hidden variables of the model. On natural image patches, the model learns component masks and features for typical image components. By using reverse correlation, we estimate the receptive fields associated with the model's hidden units. We find many Gabor-like or globular receptive fields as well as fields sensitive to more complex structures. Our results show that probabilistic models that capture occlusions and invariances can be trained efficiently on image patches, and that the resulting encoding represents an alternative model for the neural encoding of images in the primary visual cortex.