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Top-N recommendation aims to recommend each consumer a small set of N items from a large collection of items, and its accuracy is one of the most common indexes to evaluate the performance of a recommendation system. While a large number of algorithms are proposed to push the Top-N accuracy by learning the user preference from their history purchase data, a predictability question is naturally raised - whether there is an upper limit of such Top-N accuracy. This work investigates such predictability by studying the degree of regularity from a specific set of user behavior data. Quantifying the predictability of Top-N recommendations requires simultaneously quantifying the limits on the accuracy of the N behaviors with the highest probability. This greatly increases the difficulty of the problem. To achieve this, we firstly excavate the associations among N behaviors with the highest probability and describe the user behavior distribution based on the information theory. Then, we adopt the Fano inequality to scale and obtain the Top-N predictability. Extensive experiments are conducted on the real-world data where significant improvements are observed compared to the state-of-the-art methods. We have not only completed the predictability calculation for N targets but also obtained predictability that is much closer to the true value than existing methods. We expect our results to assist these research areas where the quantitative requirement of Top-N predictability is required.

Understanding dynamics in complex systems is challenging because there are many degrees of freedom, and those that are most important for describing events of interest are often not obvious. The leading eigenfunctions of the transition operator are useful for visualization, and they can provide an efficient basis for computing statistics such as the likelihood and average time of events (predictions). Here we develop inexact iterative linear algebra methods for computing these eigenfunctions (spectral estimation) and making predictions from a data set of short trajectories sampled at finite intervals. We demonstrate the methods on a low-dimensional model that facilitates visualization and a high-dimensional model of a biomolecular system. Implications for the prediction problem in reinforcement learning are discussed.

When dealing with deep neural network (DNN) applications on edge devices, continuously updating the model is important. Although updating a model with real incoming data is ideal, using all of them is not always feasible due to limits, such as labeling and communication costs. Thus, it is necessary to filter and select the data to use for training (i.e., active learning) on the device. In this paper, we formalize a practical active learning problem for DNNs on edge devices and propose a general task-agnostic framework to tackle this problem, which reduces it to a stream submodular maximization. This framework is light enough to be run with low computational resources, yet provides solutions whose quality is theoretically guaranteed thanks to the submodular property. Through this framework, we can configure data selection criteria flexibly, including using methods proposed in previous active learning studies. We evaluate our approach on both classification and object detection tasks in a practical setting to simulate a real-life scenario. The results of our study show that the proposed framework outperforms all other methods in both tasks, while running at a practical speed on real devices.

Objective: A major challenge in designing closed-loop brain-computer interfaces is finding optimal stimulation patterns as a function of ongoing neural activity for different subjects and objectives. Approach: To achieve goal-directed closed-loop neurostimulation, we propose "neural co-processors" which use artificial neural networks and deep learning to learn optimal closed-loop stimulation policies, shaping neural activity and bridging injured neural circuits for targeted repair and rehabilitation. The co-processor adapts the stimulation policy as the biological circuit itself adapts to the stimulation, achieving a form of brain-device co-adaptation. Here we use simulations to lay the groundwork for future in vivo tests of neural co-processors. We leverage a cortical model of grasping, to which we applied various forms of simulated lesions, allowing us to develop the critical learning algorithms and study adaptations to non-stationarity. Main results: Our simulations show the ability of a neural co-processor to learn a stimulation policy using a supervised learning approach, and to adapt that policy as the underlying brain and sensors change. Our co-processor successfully co-adapted with the simulated brain to accomplish the reach-and-grasp task after a variety of lesions were applied, achieving recovery towards healthy function. Significance: Our results provide the first proof-of-concept demonstration of a co-processor for adaptive activity-dependent closed-loop neurostimulation, optimizing for a rehabilitation goal. While a gap remains between simulations and applications, our results provide insights on how co-processors may be developed for learning complex adaptive stimulation policies for a variety of neural rehabilitation and neuroprosthetic applications.

Causal discovery and causal reasoning are classically treated as separate and consecutive tasks: one first infers the causal graph, and then uses it to estimate causal effects of interventions. However, such a two-stage approach is uneconomical, especially in terms of actively collected interventional data, since the causal query of interest may not require a fully-specified causal model. From a Bayesian perspective, it is also unnatural, since a causal query (e.g., the causal graph or some causal effect) can be viewed as a latent quantity subject to posterior inference -- other unobserved quantities that are not of direct interest (e.g., the full causal model) ought to be marginalized out in this process and contribute to our epistemic uncertainty. In this work, we propose Active Bayesian Causal Inference (ABCI), a fully-Bayesian active learning framework for integrated causal discovery and reasoning, which jointly infers a posterior over causal models and queries of interest. In our approach to ABCI, we focus on the class of causally-sufficient, nonlinear additive noise models, which we model using Gaussian processes. We sequentially design experiments that are maximally informative about our target causal query, collect the corresponding interventional data, and update our beliefs to choose the next experiment. Through simulations, we demonstrate that our approach is more data-efficient than several baselines that only focus on learning the full causal graph. This allows us to accurately learn downstream causal queries from fewer samples while providing well-calibrated uncertainty estimates for the quantities of interest.

The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.

Structural data well exists in Web applications, such as social networks in social media, citation networks in academic websites, and threads data in online forums. Due to the complex topology, it is difficult to process and make use of the rich information within such data. Graph Neural Networks (GNNs) have shown great advantages on learning representations for structural data. However, the non-transparency of the deep learning models makes it non-trivial to explain and interpret the predictions made by GNNs. Meanwhile, it is also a big challenge to evaluate the GNN explanations, since in many cases, the ground-truth explanations are unavailable. In this paper, we take insights of Counterfactual and Factual (CF^2) reasoning from causal inference theory, to solve both the learning and evaluation problems in explainable GNNs. For generating explanations, we propose a model-agnostic framework by formulating an optimization problem based on both of the two casual perspectives. This distinguishes CF^2 from previous explainable GNNs that only consider one of them. Another contribution of the work is the evaluation of GNN explanations. For quantitatively evaluating the generated explanations without the requirement of ground-truth, we design metrics based on Counterfactual and Factual reasoning to evaluate the necessity and sufficiency of the explanations. Experiments show that no matter ground-truth explanations are available or not, CF^2 generates better explanations than previous state-of-the-art methods on real-world datasets. Moreover, the statistic analysis justifies the correlation between the performance on ground-truth evaluation and our proposed metrics.

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.

Co-evolving time series appears in a multitude of applications such as environmental monitoring, financial analysis, and smart transportation. This paper aims to address the following challenges, including (C1) how to incorporate explicit relationship networks of the time series; (C2) how to model the implicit relationship of the temporal dynamics. We propose a novel model called Network of Tensor Time Series, which is comprised of two modules, including Tensor Graph Convolutional Network (TGCN) and Tensor Recurrent Neural Network (TRNN). TGCN tackles the first challenge by generalizing Graph Convolutional Network (GCN) for flat graphs to tensor graphs, which captures the synergy between multiple graphs associated with the tensors. TRNN leverages tensor decomposition to model the implicit relationships among co-evolving time series. The experimental results on five real-world datasets demonstrate the efficacy of the proposed method.

The Bayesian paradigm has the potential to solve core issues of deep neural networks such as poor calibration and data inefficiency. Alas, scaling Bayesian inference to large weight spaces often requires restrictive approximations. In this work, we show that it suffices to perform inference over a small subset of model weights in order to obtain accurate predictive posteriors. The other weights are kept as point estimates. This subnetwork inference framework enables us to use expressive, otherwise intractable, posterior approximations over such subsets. In particular, we implement subnetwork linearized Laplace: We first obtain a MAP estimate of all weights and then infer a full-covariance Gaussian posterior over a subnetwork. We propose a subnetwork selection strategy that aims to maximally preserve the model's predictive uncertainty. Empirically, our approach is effective compared to ensembles and less expressive posterior approximations over full networks.