Complex networks, which are the abstractions of many real-world systems, present a persistent challenge across disciplines for people to decipher their underlying information. Recently, hyperbolic geometry of latent spaces has gained traction in network analysis, due to its ability to preserve certain local intrinsic properties of the nodes. In this study, we explore the problem from a much broader perspective: understanding the impact of nodes' global topological structures on latent space placements. Our investigations reveal a direct correlation between the topological structure of nodes and their positioning within the latent space. Building on this deep and strong connection between node distance and network topology, we propose a novel embedding framework called Topology-encoded Latent Hyperbolic Geometry (TopoLa) for analyzing complex networks. With the encoded topological information in the latent space, TopoLa is capable of enhancing both conventional and low-rank networks, using the singular value gap to clarify the mathematical principles behind this enhancement. Meanwhile, we show that the equipped TopoLa distance can also help augment pivotal deep learning models encompassing knowledge distillation and contrastive learning.
Symbolic regression plays a crucial role in modern scientific research thanks to its capability of discovering concise and interpretable mathematical expressions from data. A grand challenge lies in the arduous search for parsimonious and generalizable mathematical formulas, in an infinite search space, while intending to fit the training data. Existing algorithms have faced a critical bottleneck of accuracy and efficiency over a decade when handling problems of complexity, which essentially hinders the pace of applying symbolic regression for scientific exploration across interdisciplinary domains. To this end, we introduce a parallelized tree search (PTS) model to efficiently distill generic mathematical expressions from limited data. Through a series of extensive experiments, we demonstrate the superior accuracy and efficiency of PTS for equation discovery, which greatly outperforms the state-of-the-art baseline models on over 80 synthetic and experimental datasets (e.g., lifting its performance by up to 99% accuracy improvement and one-order of magnitude speed up). PTS represents a key advance in accurate and efficient data-driven discovery of symbolic, interpretable models (e.g., underlying physical laws) and marks a pivotal transition towards scalable symbolic learning.
Quantum machine learning models based on parametrized quantum circuits, also called quantum neural networks (QNNs), are considered to be among the most promising candidates for applications on near-term quantum devices. Here we explore the expressivity and inductive bias of QNNs by exploiting an exact mapping from QNNs with inputs $x$ to classical perceptrons acting on $x \otimes x$ (generalised to complex inputs). The simplicity of the perceptron architecture allows us to provide clear examples of the shortcomings of current QNN models, and the many barriers they face to becoming useful general-purpose learning algorithms. For example, a QNN with amplitude encoding cannot express the Boolean parity function for $n\geq 3$, which is but one of an exponential number of data structures that such a QNN is unable to express. Mapping a QNN to a classical perceptron simplifies training, allowing us to systematically study the inductive biases of other, more expressive embeddings on Boolean data. Several popular embeddings primarily produce an inductive bias towards functions with low class balance, reducing their generalisation performance compared to deep neural network architectures which exhibit much richer inductive biases. We explore two alternate strategies that move beyond standard QNNs. In the first, we use a QNN to help generate a classical DNN-inspired kernel. In the second we draw an analogy to the hierarchical structure of deep neural networks and construct a layered non-linear QNN that is provably fully expressive on Boolean data, while also exhibiting a richer inductive bias than simple QNNs. Finally, we discuss characteristics of the QNN literature that may obscure how hard it is to achieve quantum advantage over deep learning algorithms on classical data.
We study weighted basic parallel processes (WBPP), a nonlinear recursive generalisation of weighted finite automata inspired from process algebra and Petri net theory. Our main result is an algorithm of 2-EXPSPACE complexity for the WBPP equivalence problem. While (unweighted) BPP language equivalence is undecidable, we can use this algorithm to decide multiplicity equivalence of BPP and language equivalence of unambiguous BPP, with the same complexity. These are long-standing open problems for the related model of weighted context-free grammars. Our second contribution is a connection between WBPP, power series solutions of systems of polynomial differential equations, and combinatorial enumeration. To this end we consider constructible differentially finite power series (CDF), a class of multivariate differentially algebraic series introduced by Bergeron and Reutenauer in order to provide a combinatorial interpretation to differential equations. CDF series generalise rational, algebraic, and a large class of D-finite (holonomic) series, for which decidability of equivalence was an open problem. We show that CDF series correspond to commutative WBPP series. As a consequence of our result on WBPP and commutativity, we show that equivalence of CDF power series can be decided with 2-EXPTIME complexity. The complexity analysis is based on effective bounds from algebraic geometry, namely on the length of chains of polynomial ideals constructed by repeated application of finitely many, not necessarily commuting derivations of a multivariate polynomial ring. This is obtained by generalising a result of Novikov and Yakovenko in the case of a single derivation, which is noteworthy since generic bounds on ideal chains are non-primitive recursive in general. On the way, we develop the theory of \WBPP~series and \CDF~power series, exposing several of their appealing properties.
Probabilistic forecasts comprehensively describe the uncertainty in the unknown future outcome, making them essential for decision making and risk management. While several methods have been introduced to evaluate probabilistic forecasts, existing evaluation techniques are ill-suited to the evaluation of tail properties of such forecasts. However, these tail properties are often of particular interest to forecast users due to the severe impacts caused by extreme outcomes. In this work, we introduce a general notion of tail calibration for probabilistic forecasts, which allows forecasters to assess the reliability of their predictions for extreme outcomes. We study the relationships between tail calibration and standard notions of forecast calibration, and discuss connections to peaks-over-threshold models in extreme value theory. Diagnostic tools are introduced and applied in a case study on European precipitation forecasts
One persistent obstacle in industrial quality inspection is the detection of anomalies. In real-world use cases, two problems must be addressed: anomalous data is sparse and the same types of anomalies need to be detected on previously unseen objects. Current anomaly detection approaches can be trained with sparse nominal data, whereas domain generalization approaches enable detecting objects in previously unseen domains. Utilizing those two observations, we introduce the hybrid task of domain generalization on sparse classes. To introduce an accompanying dataset for this task, we present a modification of the well-established MVTec AD dataset by generating three new datasets. In addition to applying existing methods for benchmark, we design two embedding-based approaches, Spatial Embedding MLP (SEMLP) and Labeled PatchCore. Overall, SEMLP achieves the best performance with an average image-level AUROC of 87.2 % vs. 80.4 % by MIRO. The new and openly available datasets allow for further research to improve industrial anomaly detection.
We hypothesize that due to the greedy nature of learning in multi-modal deep neural networks, these models tend to rely on just one modality while under-fitting the other modalities. Such behavior is counter-intuitive and hurts the models' generalization, as we observe empirically. To estimate the model's dependence on each modality, we compute the gain on the accuracy when the model has access to it in addition to another modality. We refer to this gain as the conditional utilization rate. In the experiments, we consistently observe an imbalance in conditional utilization rates between modalities, across multiple tasks and architectures. Since conditional utilization rate cannot be computed efficiently during training, we introduce a proxy for it based on the pace at which the model learns from each modality, which we refer to as the conditional learning speed. We propose an algorithm to balance the conditional learning speeds between modalities during training and demonstrate that it indeed addresses the issue of greedy learning. The proposed algorithm improves the model's generalization on three datasets: Colored MNIST, Princeton ModelNet40, and NVIDIA Dynamic Hand Gesture.
This dissertation studies a fundamental open challenge in deep learning theory: why do deep networks generalize well even while being overparameterized, unregularized and fitting the training data to zero error? In the first part of the thesis, we will empirically study how training deep networks via stochastic gradient descent implicitly controls the networks' capacity. Subsequently, to show how this leads to better generalization, we will derive {\em data-dependent} {\em uniform-convergence-based} generalization bounds with improved dependencies on the parameter count. Uniform convergence has in fact been the most widely used tool in deep learning literature, thanks to its simplicity and generality. Given its popularity, in this thesis, we will also take a step back to identify the fundamental limits of uniform convergence as a tool to explain generalization. In particular, we will show that in some example overparameterized settings, {\em any} uniform convergence bound will provide only a vacuous generalization bound. With this realization in mind, in the last part of the thesis, we will change course and introduce an {\em empirical} technique to estimate generalization using unlabeled data. Our technique does not rely on any notion of uniform-convergece-based complexity and is remarkably precise. We will theoretically show why our technique enjoys such precision. We will conclude by discussing how future work could explore novel ways to incorporate distributional assumptions in generalization bounds (such as in the form of unlabeled data) and explore other tools to derive bounds, perhaps by modifying uniform convergence or by developing completely new tools altogether.
Graph representation learning for hypergraphs can be used to extract patterns among higher-order interactions that are critically important in many real world problems. Current approaches designed for hypergraphs, however, are unable to handle different types of hypergraphs and are typically not generic for various learning tasks. Indeed, models that can predict variable-sized heterogeneous hyperedges have not been available. Here we develop a new self-attention based graph neural network called Hyper-SAGNN applicable to homogeneous and heterogeneous hypergraphs with variable hyperedge sizes. We perform extensive evaluations on multiple datasets, including four benchmark network datasets and two single-cell Hi-C datasets in genomics. We demonstrate that Hyper-SAGNN significantly outperforms the state-of-the-art methods on traditional tasks while also achieving great performance on a new task called outsider identification. Hyper-SAGNN will be useful for graph representation learning to uncover complex higher-order interactions in different applications.
Nowadays, the Convolutional Neural Networks (CNNs) have achieved impressive performance on many computer vision related tasks, such as object detection, image recognition, image retrieval, etc. These achievements benefit from the CNNs outstanding capability to learn the input features with deep layers of neuron structures and iterative training process. However, these learned features are hard to identify and interpret from a human vision perspective, causing a lack of understanding of the CNNs internal working mechanism. To improve the CNN interpretability, the CNN visualization is well utilized as a qualitative analysis method, which translates the internal features into visually perceptible patterns. And many CNN visualization works have been proposed in the literature to interpret the CNN in perspectives of network structure, operation, and semantic concept. In this paper, we expect to provide a comprehensive survey of several representative CNN visualization methods, including Activation Maximization, Network Inversion, Deconvolutional Neural Networks (DeconvNet), and Network Dissection based visualization. These methods are presented in terms of motivations, algorithms, and experiment results. Based on these visualization methods, we also discuss their practical applications to demonstrate the significance of the CNN interpretability in areas of network design, optimization, security enhancement, etc.
Recent advances in 3D fully convolutional networks (FCN) have made it feasible to produce dense voxel-wise predictions of volumetric images. In this work, we show that a multi-class 3D FCN trained on manually labeled CT scans of several anatomical structures (ranging from the large organs to thin vessels) can achieve competitive segmentation results, while avoiding the need for handcrafting features or training class-specific models. To this end, we propose a two-stage, coarse-to-fine approach that will first use a 3D FCN to roughly define a candidate region, which will then be used as input to a second 3D FCN. This reduces the number of voxels the second FCN has to classify to ~10% and allows it to focus on more detailed segmentation of the organs and vessels. We utilize training and validation sets consisting of 331 clinical CT images and test our models on a completely unseen data collection acquired at a different hospital that includes 150 CT scans, targeting three anatomical organs (liver, spleen, and pancreas). In challenging organs such as the pancreas, our cascaded approach improves the mean Dice score from 68.5 to 82.2%, achieving the highest reported average score on this dataset. We compare with a 2D FCN method on a separate dataset of 240 CT scans with 18 classes and achieve a significantly higher performance in small organs and vessels. Furthermore, we explore fine-tuning our models to different datasets. Our experiments illustrate the promise and robustness of current 3D FCN based semantic segmentation of medical images, achieving state-of-the-art results. Our code and trained models are available for download: //github.com/holgerroth/3Dunet_abdomen_cascade.