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Register a new userData-driven Cloud Clustering via a Rotationally Invariant Autoencoder
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Advanced satellite-born remote sensing instruments produce high-resolution multi-spectral data for much of the globe at a daily cadence. These datasets open up the possibility of improved understanding of cloud dynamics and feedback, which remain the biggest source of uncertainty in global climate model projections. As a step towards answering these questions, we describe an automated rotation-invariant cloud clustering (RICC) method that leverages deep learning autoencoder technology to organize cloud imagery within large datasets in an unsupervised fashion, free from assumptions about predefined classes. We describe both the design and implementation of this method and its evaluation, which uses a sequence of testing protocols to determine whether the resulting clusters: (1) are physically reasonable, (i.e., embody scientifically relevant distinctions); (2) capture information on spatial distributions, such as textures; (3) are cohesive and separable in latent space; and (4) are rotationally invariant, (i.e., insensitive to the orientation of an image). Results obtained when these evaluation protocols are applied to RICC outputs suggest that the resultant novel cloud clusters capture meaningful aspects of cloud physics, are appropriately spatially coherent, and are invariant to orientations of input images. Our results support the possibility of using an unsupervised data-driven approach for automated clustering and pattern discovery in cloud imagery.
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In photon-limited imaging, the pixel intensities are affected by photon count noise. Many applications, such as 3-D reconstruction using correlation analysis in X-ray free electron laser (XFEL) single molecule imaging, require an accurate estimation of the covariance of the underlying 2-D clean images. Accurate estimation of the covariance from low-photon count images must take into account that pixel intensities are Poisson distributed, hence the classical sample covariance estimator is sub-optimal. Moreover, in single molecule imaging, including in-plane rotated copies of all images could further improve the accuracy of covariance estimation. In this paper we introduce an efficient and accurate algorithm for covariance matrix estimation of count noise 2-D images, including their uniform planar rotations and possibly reflections. Our procedure, steerable $e$PCA, combines in a novel way two recently introduced innovations. The first is a methodology for principal component analysis (PCA) for Poisson distributions, and more generally, exponential family distributions, called $e$PCA. The second is steerable PCA, a fast and accurate procedure for including all planar rotations for PCA. The resulting principal components are invariant to the rotation and reflection of the input images. We demonstrate the efficiency and accuracy of steerable $e$PCA in numerical experiments involving simulated XFEL datasets and rotated Yale B face data.
In this work we explore the potential of a new data-driven approach to the design of exchange-correlation (XC) functionals. The approach, inspired by convolutional filters in computer vision and surrogate functions from optimization, utilizes convolutions of the electron density to form a feature space to represent local electronic environments and neural networks to map the features to the exchange-correlation energy density. These features are orbital free, and provide a systematic route to including information at various length scales. This work shows that convolutional descriptors are theoretically capable of an exact representation of the electron density, and proposes Maxwell-Cartesian spherical harmonic kernels as a class of rotationally invariant descriptors for the construction of machine-learned functionals. The approach is demonstrated using data from the B3LYP functional on a number of small-molecules containing C, H, O, and N along with a neural network regression model. The machine-learned functionals are compared to standard physical approximations and the accuracy is assessed for the absolute energy of each molecular system as well as formation energies. The results indicate that it is possible to reproduce B3LYP formation energies to within chemical accuracy using orbital-free descriptors with a spatial extent of 0.2 A. The findings provide empirical insight into the spatial range of electron exchange, and suggest that the combination of convolutional descriptors and machine-learning regression models is a promising new framework for XC functional design, although challenges remain in obtaining training data and generating models consistent with pseudopotentials.
Topology matters. Despite the recent success of point cloud processing with geometric deep learning, it remains arduous to capture the complex topologies of point cloud data with a learning model. Given a point cloud dataset containing objects with various genera, or scenes with multiple objects, we propose an autoencoder, TearingNet, which tackles the challenging task of representing the point clouds using a fixed-length descriptor. Unlike existing works directly deforming predefined primitives of genus zero (e.g., a 2D square patch) to an object-level point cloud, our TearingNet is characterized by a proposed Tearing network module and a Folding network module interacting with each other iteratively. Particularly, the Tearing network module learns the point cloud topology explicitly. By breaking the edges of a primitive graph, it tears the graph into patches or with holes to emulate the topology of a target point cloud, leading to faithful reconstructions. Experimentation shows the superiority of our proposal in terms of reconstructing point clouds as well as generating more topology-friendly representations than benchmarks.
The dynamic of complex ordering systems with active rotational degrees of freedom exemplified by protein self-assembly is explored using a machine learning workflow that combines deep learning-based semantic segmentation and rotationally invariant variational autoencoder-based analysis of orientation and shape evolution. The latter allows for disentanglement of the particle orientation from other degrees of freedom and compensates for shifts. The disentangled representations in the latent space encode the rich spectrum of local transitions that can now be visualized and explored via continuous variables. The time dependence of ensemble averages allows insight into the time dynamics of the system, and in particular, illustrates the presence of the potential ordering transition. Finally, analysis of the latent variables along the single-particle trajectory allows tracing these parameters on a single particle level. The proposed approach is expected to be universally applicable for the description of the imaging data in optical, scanning probe, and electron microscopy seeking to understand the dynamics of complex systems where rotations are a significant part of the process.
We construct ensembles of random integrable matrices with any prescribed number of nontrivial integrals and formulate integrable matrix theory (IMT) -- a counterpart of random matrix theory (RMT) for quantum integrable models. A type-M family of integrable matrices consists of exactly N-M independent commuting N-by-N matrices linear in a real parameter. We first develop a rotationally invariant parametrization of such matrices, previously only constructed in a preferred basis. For example, an arbitrary choice of a vector and two commuting Hermitian matrices defines a type-1 family and vice versa. Higher types similarly involve a random vector and two matrices. The basis-independent formulation allows us to derive the joint probability density for integrable matrices, in a manner similar to the construction of Gaussian ensembles in the RMT.
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