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We study distributed estimation and learning problems in a networked environment in which agents exchange information to estimate unknown statistical properties of random variables from their privately observed samples. By exchanging information about their private observations, the agents can collectively estimate the unknown quantities, but they also face privacy risks. The goal of our aggregation schemes is to combine the observed data efficiently over time and across the network, while accommodating the privacy needs of the agents and without any coordination beyond their local neighborhoods. Our algorithms enable the participating agents to estimate a complete sufficient statistic from private signals that are acquired offline or online over time, and to preserve the privacy of their signals and network neighborhoods. This is achieved through linear aggregation schemes with adjusted randomization schemes that add noise to the exchanged estimates subject to differential privacy (DP) constraints. In every case, we demonstrate the efficiency of our algorithms by proving convergence to the estimators of a hypothetical, omniscient observer that has central access to all of the signals. We also provide convergence rate analysis and finite-time performance guarantees and show that the noise that minimizes the convergence time to the best estimates is the Laplace noise, with parameters corresponding to each agent's sensitivity to their signal and network characteristics. Finally, to supplement and validate our theoretical results, we run experiments on real-world data from the US Power Grid Network and electric consumption data from German Households to estimate the average power consumption of power stations and households under all privacy regimes.

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With the increasing penetration of machine learning applications in critical decision-making areas, calls for algorithmic fairness are more prominent. Although there have been various modalities to improve algorithmic fairness through learning with fairness constraints, their performance does not generalize well in the test set. A performance-promising fair algorithm with better generalizability is needed. This paper proposes a novel adaptive reweighing method to eliminate the impact of the distribution shifts between training and test data on model generalizability. Most previous reweighing methods propose to assign a unified weight for each (sub)group. Rather, our method granularly models the distance from the sample predictions to the decision boundary. Our adaptive reweighing method prioritizes samples closer to the decision boundary and assigns a higher weight to improve the generalizability of fair classifiers. Extensive experiments are performed to validate the generalizability of our adaptive priority reweighing method for accuracy and fairness measures (i.e., equal opportunity, equalized odds, and demographic parity) in tabular benchmarks. We also highlight the performance of our method in improving the fairness of language and vision models. The code is available at //github.com/che2198/APW.

Not being able to understand and predict the behavior of deep learning systems makes it hard to decide what architecture and algorithm to use for a given problem. In science and engineering, modeling is a methodology used to understand complex systems whose internal processes are opaque. Modeling replaces a complex system with a simpler, more interpretable surrogate. Drawing inspiration from this, we construct a class of surrogate models for neural networks using Gaussian processes. Rather than deriving kernels for infinite neural networks, we learn kernels empirically from the naturalistic behavior of finite neural networks. We demonstrate our approach captures existing phenomena related to the spectral bias of neural networks, and then show that our surrogate models can be used to solve practical problems such as identifying which points most influence the behavior of specific neural networks and predicting which architectures and algorithms will generalize well for specific datasets.

Predicting the dynamics of chaotic systems is one of the most challenging tasks for neural networks, and machine learning in general. Here we aim to predict the spatiotemporal chaotic dynamics of a high-dimensional non-linear system. In our attempt we use the TensorFlow library, representing the state of the art for deep neural networks training and prediction. While our results are encouraging, and show that the dynamics of the considered system can be predicted for short time, we also indirectly discovered an unexpected and undesirable behavior of the TensorFlow library. More specifically, the longer term prediction of the system's chaotic behavior quickly deteriorates and blows up due to the nondeterministic behavior of the TensorFlow library. Here we provide numerical evidence of the short time prediction ability, and of the longer term predictability blow up.

The development of autonomous agents which can interact with other agents to accomplish a given task is a core area of research in artificial intelligence and machine learning. Towards this goal, the Autonomous Agents Research Group develops novel machine learning algorithms for autonomous systems control, with a specific focus on deep reinforcement learning and multi-agent reinforcement learning. Research problems include scalable learning of coordinated agent policies and inter-agent communication; reasoning about the behaviours, goals, and composition of other agents from limited observations; and sample-efficient learning based on intrinsic motivation, curriculum learning, causal inference, and representation learning. This article provides a broad overview of the ongoing research portfolio of the group and discusses open problems for future directions.

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.

Contrastive learning models have achieved great success in unsupervised visual representation learning, which maximize the similarities between feature representations of different views of the same image, while minimize the similarities between feature representations of views of different images. In text summarization, the output summary is a shorter form of the input document and they have similar meanings. In this paper, we propose a contrastive learning model for supervised abstractive text summarization, where we view a document, its gold summary and its model generated summaries as different views of the same mean representation and maximize the similarities between them during training. We improve over a strong sequence-to-sequence text generation model (i.e., BART) on three different summarization datasets. Human evaluation also shows that our model achieves better faithfulness ratings compared to its counterpart without contrastive objectives.

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.

Recent contrastive representation learning methods rely on estimating mutual information (MI) between multiple views of an underlying context. E.g., we can derive multiple views of a given image by applying data augmentation, or we can split a sequence into views comprising the past and future of some step in the sequence. Contrastive lower bounds on MI are easy to optimize, but have a strong underestimation bias when estimating large amounts of MI. We propose decomposing the full MI estimation problem into a sum of smaller estimation problems by splitting one of the views into progressively more informed subviews and by applying the chain rule on MI between the decomposed views. This expression contains a sum of unconditional and conditional MI terms, each measuring modest chunks of the total MI, which facilitates approximation via contrastive bounds. To maximize the sum, we formulate a contrastive lower bound on the conditional MI which can be approximated efficiently. We refer to our general approach as Decomposed Estimation of Mutual Information (DEMI). We show that DEMI can capture a larger amount of MI than standard non-decomposed contrastive bounds in a synthetic setting, and learns better representations in a vision domain and for dialogue generation.

Embedding entities and relations into a continuous multi-dimensional vector space have become the dominant method for knowledge graph embedding in representation learning. However, most existing models ignore to represent hierarchical knowledge, such as the similarities and dissimilarities of entities in one domain. We proposed to learn a Domain Representations over existing knowledge graph embedding models, such that entities that have similar attributes are organized into the same domain. Such hierarchical knowledge of domains can give further evidence in link prediction. Experimental results show that domain embeddings give a significant improvement over the most recent state-of-art baseline knowledge graph embedding models.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.

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