Galaxy clusters identified from the Sunyaev Zel'dovich (SZ) effect are a key ingredient in multi-wavelength cluster-based cosmology. We present a comparison between two methods of cluster identification: the standard Matched Filter (MF) method in SZ cluster finding and a method using Convolutional Neural Networks (CNN). We further implement and show results for a `combined' identifier. We apply the methods to simulated millimeter maps for several observing frequencies for an SPT-3G-like survey. There are some key differences between the methods. The MF method requires image pre-processing to remove point sources and a model for the noise, while the CNN method requires very little pre-processing of images. Additionally, the CNN requires tuning of hyperparameters in the model and takes as input, cutout images of the sky. Specifically, we use the CNN to classify whether or not an 8 arcmin $\times$ 8 arcmin cutout of the sky contains a cluster. We compare differences in purity and completeness. The MF signal-to-noise ratio depends on both mass and redshift. Our CNN, trained for a given mass threshold, captures a different set of clusters than the MF, some of which have SNR below the MF detection threshold. However, the CNN tends to mis-classify cutouts whose clusters are located near the edge of the cutout, which can be mitigated with staggered cutouts. We leverage the complementarity of the two methods, combining the scores from each method for identification. The purity and completeness of the MF alone are both 0.61, assuming a standard detection threshold. The purity and completeness of the CNN alone are 0.59 and 0.61. The combined classification method yields 0.60 and 0.77, a significant increase for completeness with a modest decrease in purity. We advocate for combined methods that increase the confidence of many lower signal-to-noise clusters.
Omnidirectional images and spherical representations of $3D$ shapes cannot be processed with conventional 2D convolutional neural networks (CNNs) as the unwrapping leads to large distortion. Using fast implementations of spherical and $SO(3)$ convolutions, researchers have recently developed deep learning methods better suited for classifying spherical images. These newly proposed convolutional layers naturally extend the notion of convolution to functions on the unit sphere $S^2$ and the group of rotations $SO(3)$ and these layers are equivariant to 3D rotations. In this paper, we consider the problem of unsupervised learning of rotation-invariant representations for spherical images. In particular, we carefully design an autoencoder architecture consisting of $S^2$ and $SO(3)$ convolutional layers. As 3D rotations are often a nuisance factor, the latent space is constrained to be exactly invariant to these input transformations. As the rotation information is discarded in the latent space, we craft a novel rotation-invariant loss function for training the network. Extensive experiments on multiple datasets demonstrate the usefulness of the learned representations on clustering, retrieval and classification applications.
The expected gradient outerproduct (EGOP) of an unknown regression function is an operator that arises in the theory of multi-index regression, and is known to recover those directions that are most relevant to predicting the output. However, work on the EGOP, including that on its cheap estimators, is restricted to the regression setting. In this work, we adapt this operator to the multi-class setting, which we dub the expected Jacobian outerproduct (EJOP). Moreover, we propose a simple rough estimator of the EJOP and show that somewhat surprisingly, it remains statistically consistent under mild assumptions. Furthermore, we show that the eigenvalues and eigenspaces also remain consistent. Finally, we show that the estimated EJOP can be used as a metric to yield improvements in real-world non-parametric classification tasks: both by its use as a metric, and also as cheap initialization in metric learning tasks.
Multiresolution Matrix Factorization (MMF) was recently introduced as an alternative to the dominant low-rank paradigm in order to capture structure in matrices at multiple different scales. Using ideas from multiresolution analysis (MRA), MMF teased out hierarchical structure in symmetric matrices by constructing a sequence of wavelet bases. While effective for such matrices, there is plenty of data that is more naturally represented as nonsymmetric matrices (e.g. directed graphs), but nevertheless has similar hierarchical structure. In this paper, we explore techniques for extending MMF to any square matrix. We validate our approach on numerous matrix compression tasks, demonstrating its efficacy compared to low-rank methods. Moreover, we also show that a combined low-rank and MMF approach, which amounts to removing a small global-scale component of the matrix and then extracting hierarchical structure from the residual, is even more effective than each of the two complementary methods for matrix compression.
It is difficult to quantify structure-property relationships and to identify structural features of complex materials. The characterization of amorphous materials is especially challenging because their lack of long-range order makes it difficult to define structural metrics. In this work, we apply deep learning algorithms to accurately classify amorphous materials and characterize their structural features. Specifically, we show that convolutional neural networks and message passing neural networks can classify two-dimensional liquids and liquid-cooled glasses from molecular dynamics simulations with greater than 0.98 AUC, with no a priori assumptions about local particle relationships, even when the liquids and glasses are prepared at the same inherent structure energy. Furthermore, we demonstrate that message passing neural networks surpass convolutional neural networks in this context in both accuracy and interpretability. We extract a clear interpretation of how message passing neural networks evaluate liquid and glass structures by using a self-attention mechanism. Using this interpretation, we derive three novel structural metrics that accurately characterize glass formation. The methods presented here provide us with a procedure to identify important structural features in materials that could be missed by standard techniques and give us a unique insight into how these neural networks process data.
One of the most fundamental problems in machine learning is to compare examples: Given a pair of objects we want to return a value which indicates degree of (dis)similarity. Similarity is often task specific, and pre-defined distances can perform poorly, leading to work in metric learning. However, being able to learn a similarity-sensitive distance function also presupposes access to a rich, discriminative representation for the objects at hand. In this dissertation we present contributions towards both ends. In the first part of the thesis, assuming good representations for the data, we present a formulation for metric learning that makes a more direct attempt to optimize for the k-NN accuracy as compared to prior work. We also present extensions of this formulation to metric learning for kNN regression, asymmetric similarity learning and discriminative learning of Hamming distance. In the second part, we consider a situation where we are on a limited computational budget i.e. optimizing over a space of possible metrics would be infeasible, but access to a label aware distance metric is still desirable. We present a simple, and computationally inexpensive approach for estimating a well motivated metric that relies only on gradient estimates, discussing theoretical and experimental results. In the final part, we address representational issues, considering group equivariant convolutional neural networks (GCNNs). Equivariance to symmetry transformations is explicitly encoded in GCNNs; a classical CNN being the simplest example. In particular, we present a SO(3)-equivariant neural network architecture for spherical data, that operates entirely in Fourier space, while also providing a formalism for the design of fully Fourier neural networks that are equivariant to the action of any continuous compact group.
Recent work by Cohen \emph{et al.} has achieved state-of-the-art results for learning spherical images in a rotation invariant way by using ideas from group representation theory and noncommutative harmonic analysis. In this paper we propose a generalization of this work that generally exhibits improved performace, but from an implementation point of view is actually simpler. An unusual feature of the proposed architecture is that it uses the Clebsch--Gordan transform as its only source of nonlinearity, thus avoiding repeated forward and backward Fourier transforms. The underlying ideas of the paper generalize to constructing neural networks that are invariant to the action of other compact groups.
Convolutional neural networks have been extremely successful in the image recognition domain because they ensure equivariance to translations. There have been many recent attempts to generalize this framework to other domains, including graphs and data lying on manifolds. In this paper we give a rigorous, theoretical treatment of convolution and equivariance in neural networks with respect to not just translations, but the action of any compact group. Our main result is to prove that (given some natural constraints) convolutional structure is not just a sufficient, but also a necessary condition for equivariance to the action of a compact group. Our exposition makes use of concepts from representation theory and noncommutative harmonic analysis and derives new generalized convolution formulae.
Most existing neural networks for learning graphs address permutation invariance by conceiving of the network as a message passing scheme, where each node sums the feature vectors coming from its neighbors. We argue that this imposes a limitation on their representation power, and instead propose a new general architecture for representing objects consisting of a hierarchy of parts, which we call Covariant Compositional Networks (CCNs). Here, covariance means that the activation of each neuron must transform in a specific way under permutations, similarly to steerability in CNNs. We achieve covariance by making each activation transform according to a tensor representation of the permutation group, and derive the corresponding tensor aggregation rules that each neuron must implement. Experiments show that CCNs can outperform competing methods on standard graph learning benchmarks.