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We present a new systematic approach to constructing spherical codes in dimensions $2^k$, based on Hopf foliations. Using the fact that a sphere $S^{2n-1}$ is foliated by manifolds $S_{\cos\eta}^{n-1} \times S_{\sin\eta}^{n-1}$, $\eta\in[0,\pi/2]$, we distribute points in dimension $2^k$ via a recursive algorithm from a basic construction in $\mathbb{R}^4$. Our procedure outperforms some current constructive methods in several small-distance regimes and constitutes a compromise between achieving a large number of codewords for a minimum given distance and effective constructiveness with low encoding computational cost. Bounds for the asymptotic density are derived and compared with other constructions. The encoding process has storage complexity $O(n)$ and time complexity $O(n \log n)$. We also propose a sub-optimal decoding procedure, which does not require storing the codebook and has time complexity $O(n \log n)$.

We discuss the practice of directly or indirectly assuming a model for the number of points when modelling spatial point patterns even though it is rarely possible to validate such a model in practice since most point pattern data consist of only one pattern. We therefore explore the possibility to condition on the number of points instead when fitting and validating spatial point process models. In a simulation study with different popular spatial point process models, we consider model validation using global envelope tests based on functional summary statistics. We find that conditioning on the number of points will for some functional summary statistics lead to more narrow envelopes and that it can also be useful for correcting for some conservativeness in the tests when testing composite hypothesis. However, for other functional summary statistics, it makes little or no difference to condition on the number of points. When estimating parameters in popular spatial point process models, we conclude that for mathematical and computational reasons it is convenient to assume a distribution for the number of points.

We present an approach to inform the reconstruction of a surface from a point scan through topological priors. The reconstruction is based on basis functions which are optimized to provide a good fit to the point scan while satisfying predefined topological constraints. We optimize the parameters of a model to obtain likelihood function over the reconstruction domain. The topological constraints are captured by persistence diagrams which are incorporated in the optimization algorithm promote the correct topology. The result is a novel topology-aware technique which can: 1.) weed out topological noise from point scans, and 2.) capture certain nuanced properties of the underlying shape which could otherwise be lost while performing surface reconstruction. We showcase results reconstructing shapes with multiple potential topologies, compare to other classical surface construction techniques, and show the completion of real scan data.

Geometric deep learning (GDL), which is based on neural network architectures that incorporate and process symmetry information, has emerged as a recent paradigm in artificial intelligence. GDL bears particular promise in molecular modeling applications, in which various molecular representations with different symmetry properties and levels of abstraction exist. This review provides a structured and harmonized overview of molecular GDL, highlighting its applications in drug discovery, chemical synthesis prediction, and quantum chemistry. Emphasis is placed on the relevance of the learned molecular features and their complementarity to well-established molecular descriptors. This review provides an overview of current challenges and opportunities, and presents a forecast of the future of GDL for molecular sciences.

Transformer architectures show significant promise for natural language processing. Given that a single pretrained model can be fine-tuned to perform well on many different tasks, these networks appear to extract generally useful linguistic features. A natural question is how such networks represent this information internally. This paper describes qualitative and quantitative investigations of one particularly effective model, BERT. At a high level, linguistic features seem to be represented in separate semantic and syntactic subspaces. We find evidence of a fine-grained geometric representation of word senses. We also present empirical descriptions of syntactic representations in both attention matrices and individual word embeddings, as well as a mathematical argument to explain the geometry of these representations.

Graph Convolutional Networks (GCNs) have recently become the primary choice for learning from graph-structured data, superseding hash fingerprints in representing chemical compounds. However, GCNs lack the ability to take into account the ordering of node neighbors, even when there is a geometric interpretation of the graph vertices that provides an order based on their spatial positions. To remedy this issue, we propose Geometric Graph Convolutional Network (geo-GCN) which uses spatial features to efficiently learn from graphs that can be naturally located in space. Our contribution is threefold: we propose a GCN-inspired architecture which (i) leverages node positions, (ii) is a proper generalisation of both GCNs and Convolutional Neural Networks (CNNs), (iii) benefits from augmentation which further improves the performance and assures invariance with respect to the desired properties. Empirically, geo-GCN outperforms state-of-the-art graph-based methods on image classification and chemical tasks.

Deep learning is the mainstream technique for many machine learning tasks, including image recognition, machine translation, speech recognition, and so on. It has outperformed conventional methods in various fields and achieved great successes. Unfortunately, the understanding on how it works remains unclear. It has the central importance to lay down the theoretic foundation for deep learning. In this work, we give a geometric view to understand deep learning: we show that the fundamental principle attributing to the success is the manifold structure in data, namely natural high dimensional data concentrates close to a low-dimensional manifold, deep learning learns the manifold and the probability distribution on it. We further introduce the concepts of rectified linear complexity for deep neural network measuring its learning capability, rectified linear complexity of an embedding manifold describing the difficulty to be learned. Then we show for any deep neural network with fixed architecture, there exists a manifold that cannot be learned by the network. Finally, we propose to apply optimal mass transportation theory to control the probability distribution in the latent space.

Discrete random structures are important tools in Bayesian nonparametrics and the resulting models have proven effective in density estimation, clustering, topic modeling and prediction, among others. In this paper, we consider nested processes and study the dependence structures they induce. Dependence ranges between homogeneity, corresponding to full exchangeability, and maximum heterogeneity, corresponding to (unconditional) independence across samples. The popular nested Dirichlet process is shown to degenerate to the fully exchangeable case when there are ties across samples at the observed or latent level. To overcome this drawback, inherent to nesting general discrete random measures, we introduce a novel class of latent nested processes. These are obtained by adding common and group-specific completely random measures and, then, normalising to yield dependent random probability measures. We provide results on the partition distributions induced by latent nested processes, and develop an Markov Chain Monte Carlo sampler for Bayesian inferences. A test for distributional homogeneity across groups is obtained as a by product. The results and their inferential implications are showcased on synthetic and real data.

The Fisher information metric is an important foundation of information geometry, wherein it allows us to approximate the local geometry of a probability distribution. Recurrent neural networks such as the Sequence-to-Sequence (Seq2Seq) networks that have lately been used to yield state-of-the-art performance on speech translation or image captioning have so far ignored the geometry of the latent embedding, that they iteratively learn. We propose the information geometric Seq2Seq (GeoSeq2Seq) network which abridges the gap between deep recurrent neural networks and information geometry. Specifically, the latent embedding offered by a recurrent network is encoded as a Fisher kernel of a parametric Gaussian Mixture Model, a formalism common in computer vision. We utilise such a network to predict the shortest routes between two nodes of a graph by learning the adjacency matrix using the GeoSeq2Seq formalism; our results show that for such a problem the probabilistic representation of the latent embedding supersedes the non-probabilistic embedding by 10-15\%.