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Physics-informed neural networks (PINNs) provide a framework to build surrogate models for dynamical systems governed by differential equations. During the learning process, PINNs incorporate a physics-based regularization term within the loss function to enhance generalization performance. Since simulating dynamics controlled by partial differential equations (PDEs) can be computationally expensive, PINNs have gained popularity in learning parametric surrogates for fluid flow problems governed by Navier-Stokes equations. In this work, we introduce RANS-PINN, a modified PINN framework, to predict flow fields (i.e., velocity and pressure) in high Reynolds number turbulent flow regime. To account for the additional complexity introduced by turbulence, RANS-PINN employs a 2-equation eddy viscosity model based on a Reynolds-averaged Navier-Stokes (RANS) formulation. Furthermore, we adopt a novel training approach that ensures effective initialization and balance among the various components of the loss function. The effectiveness of RANS-PINN framework is then demonstrated using a parametric PINN.

Developing optimal controllers for aggressive high-speed quadcopter flight poses significant challenges in robotics. Recent trends in the field involve utilizing neural network controllers trained through supervised or reinforcement learning. However, the sim-to-real transfer introduces a reality gap, requiring the use of robust inner loop controllers during real flights, which limits the network's control authority and flight performance. In this paper, we investigate for the first time, an end-to-end neural network controller, addressing the reality gap issue without being restricted by an inner-loop controller. The networks, referred to as G\&CNets, are trained to learn an energy-optimal policy mapping the quadcopter's state to rpm commands using an optimal trajectory dataset. In hover-to-hover flights, we identified the unmodeled moments as a significant contributor to the reality gap. To mitigate this, we propose an adaptive control strategy that works by learning from optimal trajectories of a system affected by constant external pitch, roll and yaw moments. In real test flights, this model mismatch is estimated onboard and fed to the network to obtain the optimal rpm command. We demonstrate the effectiveness of our method by performing energy-optimal hover-to-hover flights with and without moment feedback. Finally, we compare the adaptive controller to a state-of-the-art differential-flatness-based controller in a consecutive waypoint flight and demonstrate the advantages of our method in terms of energy optimality and robustness.

Knowledge graphs represent factual knowledge about the world as relationships between concepts and are critical for intelligent decision making in enterprise applications. New knowledge is inferred from the existing facts in the knowledge graphs by encoding the concepts and relations into low-dimensional feature vector representations. The most effective representations for this task, called Knowledge Graph Embeddings (KGE), are learned through neural network architectures. Due to their impressive predictive performance, they are increasingly used in high-impact domains like healthcare, finance and education. However, are the black-box KGE models adversarially robust for use in domains with high stakes? This thesis argues that state-of-the-art KGE models are vulnerable to data poisoning attacks, that is, their predictive performance can be degraded by systematically crafted perturbations to the training knowledge graph. To support this argument, two novel data poisoning attacks are proposed that craft input deletions or additions at training time to subvert the learned model's performance at inference time. These adversarial attacks target the task of predicting the missing facts in knowledge graphs using KGE models, and the evaluation shows that the simpler attacks are competitive with or outperform the computationally expensive ones. The thesis contributions not only highlight and provide an opportunity to fix the security vulnerabilities of KGE models, but also help to understand the black-box predictive behaviour of KGE models.

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.

Graph Neural Networks (GNNs) have proven to be useful for many different practical applications. However, many existing GNN models have implicitly assumed homophily among the nodes connected in the graph, and therefore have largely overlooked the important setting of heterophily, where most connected nodes are from different classes. In this work, we propose a novel framework called CPGNN that generalizes GNNs for graphs with either homophily or heterophily. The proposed framework incorporates an interpretable compatibility matrix for modeling the heterophily or homophily level in the graph, which can be learned in an end-to-end fashion, enabling it to go beyond the assumption of strong homophily. Theoretically, we show that replacing the compatibility matrix in our framework with the identity (which represents pure homophily) reduces to GCN. Our extensive experiments demonstrate the effectiveness of our approach in more realistic and challenging experimental settings with significantly less training data compared to previous works: CPGNN variants achieve state-of-the-art results in heterophily settings with or without contextual node features, while maintaining comparable performance in homophily settings.

Graph Neural Networks (GNNs) have recently become increasingly popular due to their ability to learn complex systems of relations or interactions arising in a broad spectrum of problems ranging from biology and particle physics to social networks and recommendation systems. Despite the plethora of different models for deep learning on graphs, few approaches have been proposed thus far for dealing with graphs that present some sort of dynamic nature (e.g. evolving features or connectivity over time). In this paper, we present Temporal Graph Networks (TGNs), a generic, efficient framework for deep learning on dynamic graphs represented as sequences of timed events. Thanks to a novel combination of memory modules and graph-based operators, TGNs are able to significantly outperform previous approaches being at the same time more computationally efficient. We furthermore show that several previous models for learning on dynamic graphs can be cast as specific instances of our framework. We perform a detailed ablation study of different components of our framework and devise the best configuration that achieves state-of-the-art performance on several transductive and inductive prediction tasks for dynamic graphs.

Few-shot learning aims to learn novel categories from very few samples given some base categories with sufficient training samples. The main challenge of this task is the novel categories are prone to dominated by color, texture, shape of the object or background context (namely specificity), which are distinct for the given few training samples but not common for the corresponding categories (see Figure 1). Fortunately, we find that transferring information of the correlated based categories can help learn the novel concepts and thus avoid the novel concept being dominated by the specificity. Besides, incorporating semantic correlations among different categories can effectively regularize this information transfer. In this work, we represent the semantic correlations in the form of structured knowledge graph and integrate this graph into deep neural networks to promote few-shot learning by a novel Knowledge Graph Transfer Network (KGTN). Specifically, by initializing each node with the classifier weight of the corresponding category, a propagation mechanism is learned to adaptively propagate node message through the graph to explore node interaction and transfer classifier information of the base categories to those of the novel ones. Extensive experiments on the ImageNet dataset show significant performance improvement compared with current leading competitors. Furthermore, we construct an ImageNet-6K dataset that covers larger scale categories, i.e, 6,000 categories, and experiments on this dataset further demonstrate the effectiveness of our proposed model.

Deep convolutional neural networks (CNNs) have recently achieved great success in many visual recognition tasks. However, existing deep neural network models are computationally expensive and memory intensive, hindering their deployment in devices with low memory resources or in applications with strict latency requirements. Therefore, a natural thought is to perform model compression and acceleration in deep networks without significantly decreasing the model performance. During the past few years, tremendous progress has been made in this area. In this paper, we survey the recent advanced techniques for compacting and accelerating CNNs model developed. These techniques are roughly categorized into four schemes: parameter pruning and sharing, low-rank factorization, transferred/compact convolutional filters, and knowledge distillation. Methods of parameter pruning and sharing will be described at the beginning, after that the other techniques will be introduced. For each scheme, we provide insightful analysis regarding the performance, related applications, advantages, and drawbacks etc. Then we will go through a few very recent additional successful methods, for example, dynamic capacity networks and stochastic depths networks. After that, we survey the evaluation matrix, the main datasets used for evaluating the model performance and recent benchmarking efforts. Finally, we conclude this paper, discuss remaining challenges and possible directions on this topic.

Multivariate time series forecasting is extensively studied throughout the years with ubiquitous applications in areas such as finance, traffic, environment, etc. Still, concerns have been raised on traditional methods for incapable of modeling complex patterns or dependencies lying in real word data. To address such concerns, various deep learning models, mainly Recurrent Neural Network (RNN) based methods, are proposed. Nevertheless, capturing extremely long-term patterns while effectively incorporating information from other variables remains a challenge for time-series forecasting. Furthermore, lack-of-explainability remains one serious drawback for deep neural network models. Inspired by Memory Network proposed for solving the question-answering task, we propose a deep learning based model named Memory Time-series network (MTNet) for time series forecasting. MTNet consists of a large memory component, three separate encoders, and an autoregressive component to train jointly. Additionally, the attention mechanism designed enable MTNet to be highly interpretable. We can easily tell which part of the historic data is referenced the most.

High spectral dimensionality and the shortage of annotations make hyperspectral image (HSI) classification a challenging problem. Recent studies suggest that convolutional neural networks can learn discriminative spatial features, which play a paramount role in HSI interpretation. However, most of these methods ignore the distinctive spectral-spatial characteristic of hyperspectral data. In addition, a large amount of unlabeled data remains an unexploited gold mine for efficient data use. Therefore, we proposed an integration of generative adversarial networks (GANs) and probabilistic graphical models for HSI classification. Specifically, we used a spectral-spatial generator and a discriminator to identify land cover categories of hyperspectral cubes. Moreover, to take advantage of a large amount of unlabeled data, we adopted a conditional random field to refine the preliminary classification results generated by GANs. Experimental results obtained using two commonly studied datasets demonstrate that the proposed framework achieved encouraging classification accuracy using a small number of data for training.