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Modern Deep Neural Networks (DNNs) have achieved very high performance at the expense of computational resources. To decrease the computational burden, several techniques have proposed to extract, from a given DNN, efficient subnetworks which are able to preserve performance while reducing the number of network parameters. The literature provides a broad set of techniques to discover such subnetworks, but few works have studied the peculiar topologies of such pruned architectures. In this paper, we propose a novel \emph{unrolled input-aware} bipartite Graph Encoding (GE) that is able to generate, for each layer in an either sparse or dense neural network, its corresponding graph representation based on its relation with the input data. We also extend it into a multipartite GE, to capture the relation between layers. Then, we leverage on topological properties to study the difference between the existing pruning algorithms and algorithm categories, as well as the relation between topologies and performance.

We investigate the task of retrieving information from compositional distributed representations formed by Hyperdimensional Computing/Vector Symbolic Architectures and present novel techniques which achieve new information rate bounds. First, we provide an overview of the decoding techniques that can be used to approach the retrieval task. The techniques are categorized into four groups. We then evaluate the considered techniques in several settings that involve, e.g., inclusion of external noise and storage elements with reduced precision. In particular, we find that the decoding techniques from the sparse coding and compressed sensing literature (rarely used for Hyperdimensional Computing/Vector Symbolic Architectures) are also well-suited for decoding information from the compositional distributed representations. Combining these decoding techniques with interference cancellation ideas from communications improves previously reported bounds (Hersche et al., 2021) of the information rate of the distributed representations from 1.20 to 1.40 bits per dimension for smaller codebooks and from 0.60 to 1.26 bits per dimension for larger codebooks.

Predict-then-Optimize is a framework for using machine learning to perform decision-making under uncertainty. The central research question it asks is, "How can the structure of a decision-making task be used to tailor ML models for that specific task?" To this end, recent work has proposed learning task-specific loss functions that capture this underlying structure. However, current approaches make restrictive assumptions about the form of these losses and their impact on ML model behavior. These assumptions both lead to approaches with high computational cost, and when they are violated in practice, poor performance. In this paper, we propose solutions to these issues, avoiding the aforementioned assumptions and utilizing the ML model's features to increase the sample efficiency of learning loss functions. We empirically show that our method achieves state-of-the-art results in four domains from the literature, often requiring an order of magnitude fewer samples than comparable methods from past work. Moreover, our approach outperforms the best existing method by nearly 200% when the localness assumption is broken.

A significant drawback of eXplainable Artificial Intelligence (XAI) approaches is the assumption of feature independence. This paper focuses on integrating causal knowledge in XAI methods to increase trust and help users assess explanations' quality. We propose a novel extension to a widely used local and model-agnostic explainer that explicitly encodes causal relationships in the data generated around the input instance to explain. Extensive experiments show that our method achieves superior performance comparing the initial one for both the fidelity in mimicking the black-box and the stability of the explanations.

Probabilistic solvers provide a flexible and efficient framework for simulation, uncertainty quantification, and inference in dynamical systems. However, like standard solvers, they suffer performance penalties for certain stiff systems, where small steps are required not for reasons of numerical accuracy but for the sake of stability. This issue is greatly alleviated in semi-linear problems by the probabilistic exponential integrators developed in this paper. By including the fast, linear dynamics in the prior, we arrive at a class of probabilistic integrators with favorable properties. Namely, they are proven to be L-stable, and in a certain case reduce to a classic exponential integrator -- with the added benefit of providing a probabilistic account of the numerical error. The method is also generalized to arbitrary non-linear systems by imposing piece-wise semi-linearity on the prior via Jacobians of the vector field at the previous estimates, resulting in probabilistic exponential Rosenbrock methods. We evaluate the proposed methods on multiple stiff differential equations and demonstrate their improved stability and efficiency over established probabilistic solvers. The present contribution thus expands the range of problems that can be effectively tackled within probabilistic numerics.

We consider the problem of discovering $K$ related Gaussian directed acyclic graphs (DAGs), where the involved graph structures share a consistent causal order and sparse unions of supports. Under the multi-task learning setting, we propose a $l_1/l_2$-regularized maximum likelihood estimator (MLE) for learning $K$ linear structural equation models. We theoretically show that the joint estimator, by leveraging data across related tasks, can achieve a better sample complexity for recovering the causal order (or topological order) than separate estimations. Moreover, the joint estimator is able to recover non-identifiable DAGs, by estimating them together with some identifiable DAGs. Lastly, our analysis also shows the consistency of union support recovery of the structures. To allow practical implementation, we design a continuous optimization problem whose optimizer is the same as the joint estimator and can be approximated efficiently by an iterative algorithm. We validate the theoretical analysis and the effectiveness of the joint estimator in experiments.

This book develops an effective theory approach to understanding deep neural networks of practical relevance. Beginning from a first-principles component-level picture of networks, we explain how to determine an accurate description of the output of trained networks by solving layer-to-layer iteration equations and nonlinear learning dynamics. A main result is that the predictions of networks are described by nearly-Gaussian distributions, with the depth-to-width aspect ratio of the network controlling the deviations from the infinite-width Gaussian description. We explain how these effectively-deep networks learn nontrivial representations from training and more broadly analyze the mechanism of representation learning for nonlinear models. From a nearly-kernel-methods perspective, we find that the dependence of such models' predictions on the underlying learning algorithm can be expressed in a simple and universal way. To obtain these results, we develop the notion of representation group flow (RG flow) to characterize the propagation of signals through the network. By tuning networks to criticality, we give a practical solution to the exploding and vanishing gradient problem. We further explain how RG flow leads to near-universal behavior and lets us categorize networks built from different activation functions into universality classes. Altogether, we show that the depth-to-width ratio governs the effective model complexity of the ensemble of trained networks. By using information-theoretic techniques, we estimate the optimal aspect ratio at which we expect the network to be practically most useful and show how residual connections can be used to push this scale to arbitrary depths. With these tools, we can learn in detail about the inductive bias of architectures, hyperparameters, and optimizers.

We consider the problem of explaining the predictions of graph neural networks (GNNs), which otherwise are considered as black boxes. Existing methods invariably focus on explaining the importance of graph nodes or edges but ignore the substructures of graphs, which are more intuitive and human-intelligible. In this work, we propose a novel method, known as SubgraphX, to explain GNNs by identifying important subgraphs. Given a trained GNN model and an input graph, our SubgraphX explains its predictions by efficiently exploring different subgraphs with Monte Carlo tree search. To make the tree search more effective, we propose to use Shapley values as a measure of subgraph importance, which can also capture the interactions among different subgraphs. To expedite computations, we propose efficient approximation schemes to compute Shapley values for graph data. Our work represents the first attempt to explain GNNs via identifying subgraphs explicitly and directly. Experimental results show that our SubgraphX achieves significantly improved explanations, while keeping computations at a reasonable level.

Sequential recommendation (SR) is to accurately recommend a list of items for a user based on her current accessed ones. While new-coming users continuously arrive in the real world, one crucial task is to have inductive SR that can produce embeddings of users and items without re-training. Given user-item interactions can be extremely sparse, another critical task is to have transferable SR that can transfer the knowledge derived from one domain with rich data to another domain. In this work, we aim to present the holistic SR that simultaneously accommodates conventional, inductive, and transferable settings. We propose a novel deep learning-based model, Relational Temporal Attentive Graph Neural Networks (RetaGNN), for holistic SR. The main idea of RetaGNN is three-fold. First, to have inductive and transferable capabilities, we train a relational attentive GNN on the local subgraph extracted from a user-item pair, in which the learnable weight matrices are on various relations among users, items, and attributes, rather than nodes or edges. Second, long-term and short-term temporal patterns of user preferences are encoded by a proposed sequential self-attention mechanism. Third, a relation-aware regularization term is devised for better training of RetaGNN. Experiments conducted on MovieLens, Instagram, and Book-Crossing datasets exhibit that RetaGNN can outperform state-of-the-art methods under conventional, inductive, and transferable settings. The derived attention weights also bring model explainability.

This paper proposes a method to modify traditional convolutional neural networks (CNNs) into interpretable CNNs, in order to clarify knowledge representations in high conv-layers of CNNs. In an interpretable CNN, each filter in a high conv-layer represents a certain object part. We do not need any annotations of object parts or textures to supervise the learning process. Instead, the interpretable CNN automatically assigns each filter in a high conv-layer with an object part during the learning process. Our method can be applied to different types of CNNs with different structures. The clear knowledge representation in an interpretable CNN can help people understand the logics inside a CNN, i.e., based on which patterns the CNN makes the decision. Experiments showed that filters in an interpretable CNN were more semantically meaningful than those in traditional CNNs.