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Effective inclusion of physics-based knowledge into deep neural network models of dynamical systems can greatly improve data efficiency and generalization. Such a-priori knowledge might arise from physical principles (e.g., conservation laws) or from the system's design (e.g., the Jacobian matrix of a robot), even if large portions of the system dynamics remain unknown. We develop a framework to learn dynamics models from trajectory data while incorporating a-priori system knowledge as inductive bias. More specifically, the proposed framework uses physics-based side information to inform the structure of the neural network itself, and to place constraints on the values of the outputs and the internal states of the model. It represents the system's vector field as a composition of known and unknown functions, the latter of which are parametrized by neural networks. The physics-informed constraints are enforced via the augmented Lagrangian method during the model's training. We experimentally demonstrate the benefits of the proposed approach on a variety of dynamical systems -- including a benchmark suite of robotics environments featuring large state spaces, non-linear dynamics, external forces, contact forces, and control inputs. By exploiting a-priori system knowledge during training, the proposed approach learns to predict the system dynamics two orders of magnitude more accurately than a baseline approach that does not include prior knowledge, given the same training dataset.

Particle dynamics and multi-agent systems provide accurate dynamical models for studying and forecasting the behavior of complex interacting systems. They often take the form of a high-dimensional system of differential equations parameterized by an interaction kernel that models the underlying attractive or repulsive forces between agents. We consider the problem of constructing a data-based approximation of the interacting forces directly from noisy observations of the paths of the agents in time. The learned interaction kernels are then used to predict the agents behavior over a longer time interval. The approximation developed in this work uses a randomized feature algorithm and a sparse randomized feature approach. Sparsity-promoting regression provides a mechanism for pruning the randomly generated features which was observed to be beneficial when one has limited data, in particular, leading to less overfitting than other approaches. In addition, imposing sparsity reduces the kernel evaluation cost which significantly lowers the simulation cost for forecasting the multi-agent systems. Our method is applied to various examples, including first-order systems with homogeneous and heterogeneous interactions, second order homogeneous systems, and a new sheep swarming system.

Graph neural networks (GNNs) are widely used for modeling complex interactions between entities represented as vertices of a graph. Despite recent efforts to theoretically analyze the expressive power of GNNs, a formal characterization of their ability to model interactions is lacking. The current paper aims to address this gap. Formalizing strength of interactions through an established measure known as separation rank, we quantify the ability of certain GNNs to model interaction between a given subset of vertices and its complement, i.e. between sides of a given partition of input vertices. Our results reveal that the ability to model interaction is primarily determined by the partition's walk index -- a graph-theoretical characteristic that we define by the number of walks originating from the boundary of the partition. Experiments with common GNN architectures corroborate this finding. As a practical application of our theory, we design an edge sparsification algorithm named Walk Index Sparsification (WIS), which preserves the ability of a GNN to model interactions when input edges are removed. WIS is simple, computationally efficient, and markedly outperforms alternative methods in terms of induced prediction accuracy. More broadly, it showcases the potential of improving GNNs by theoretically analyzing the interactions they can model.

Ransomware has emerged as one of the major global threats in recent days. The alarming increasing rate of ransomware attacks and new ransomware variants intrigue the researchers in this domain to constantly examine the distinguishing traits of ransomware and refine their detection or classification strategies. Among the broad range of different behavioral characteristics, the trait of Application Programming Interface (API) calls and network behaviors have been widely utilized as differentiating factors for ransomware detection, or classification. Although many of the prior approaches have shown promising results in detecting and classifying ransomware families utilizing these features without applying any feature selection techniques, feature selection, however, is one of the potential steps toward an efficient detection or classification Machine Learning model because it reduces the probability of overfitting by removing redundant data, improves the model's accuracy by eliminating irrelevant features, and therefore reduces training time. There have been a good number of feature selection techniques to date that are being used in different security scenarios to optimize the performance of the Machine Learning models. Hence, the aim of this study is to present the comparative performance analysis of widely utilized Supervised Machine Learning models with and without RFECV feature selection technique towards ransomware classification utilizing the API call and network traffic features. Thereby, this study provides insight into the efficiency of the RFECV feature selection technique in the case of ransomware classification which can be used by peers as a reference for future work in choosing the feature selection technique in this domain.

Artificial intelligence has made great progress in medical data analysis, but the lack of robustness and trustworthiness has kept these methods from being widely deployed. As it is not possible to train networks that are accurate in all situations, models must recognize situations where they cannot operate confidently. Bayesian deep learning methods sample the model parameter space to estimate uncertainty, but these parameters are often subject to the same vulnerabilities, which can be exploited by adversarial attacks. We propose a novel ensemble approach based on feature decorrelation and Fourier partitioning for teaching networks diverse complementary features, reducing the chance of perturbation-based fooling. We test our approach on electrocardiogram classification, demonstrating superior accuracy confidence measurement, on a variety of adversarial attacks. For example, on our ensemble trained with both decorrelation and Fourier partitioning scored a 50.18% inference accuracy and 48.01% uncertainty accuracy (area under the curve) on {\epsilon} = 50 projected gradient descent attacks, while a conventionally trained ensemble scored 21.1% and 30.31% on these metrics respectively. Our approach does not require expensive optimization with adversarial samples and can be scaled to large problems. These methods can easily be applied to other tasks for more robust and trustworthy models.

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.

Diffusion models are a class of deep generative models that have shown impressive results on various tasks with dense theoretical founding. Although diffusion models have achieved impressive quality and diversity of sample synthesis than other state-of-the-art models, they still suffer from costly sampling procedure and sub-optimal likelihood estimation. Recent studies have shown great enthusiasm on improving the performance of diffusion model. In this article, we present a first comprehensive review of existing variants of the diffusion models. Specifically, we provide a first taxonomy of diffusion models and categorize them variants to three types, namely sampling-acceleration enhancement, likelihood-maximization enhancement and data-generalization enhancement. We also introduce in detail other five generative models (i.e., variational autoencoders, generative adversarial networks, normalizing flow, autoregressive models, and energy-based models), and clarify the connections between diffusion models and these generative models. Then we make a thorough investigation into the applications of diffusion models, including computer vision, natural language processing, waveform signal processing, multi-modal modeling, molecular graph generation, time series modeling, and adversarial purification. Furthermore, we propose new perspectives pertaining to the development of this generative model.

Spectral clustering (SC) is a popular clustering technique to find strongly connected communities on a graph. SC can be used in Graph Neural Networks (GNNs) to implement pooling operations that aggregate nodes belonging to the same cluster. However, the eigendecomposition of the Laplacian is expensive and, since clustering results are graph-specific, pooling methods based on SC must perform a new optimization for each new sample. In this paper, we propose a graph clustering approach that addresses these limitations of SC. We formulate a continuous relaxation of the normalized minCUT problem and train a GNN to compute cluster assignments that minimize this objective. Our GNN-based implementation is differentiable, does not require to compute the spectral decomposition, and learns a clustering function that can be quickly evaluated on out-of-sample graphs. From the proposed clustering method, we design a graph pooling operator that overcomes some important limitations of state-of-the-art graph pooling techniques and achieves the best performance in several supervised and unsupervised tasks.

A variety of deep neural networks have been applied in medical image segmentation and achieve good performance. Unlike natural images, medical images of the same imaging modality are characterized by the same pattern, which indicates that same normal organs or tissues locate at similar positions in the images. Thus, in this paper we try to incorporate the prior knowledge of medical images into the structure of neural networks such that the prior knowledge can be utilized for accurate segmentation. Based on this idea, we propose a novel deep network called knowledge-based fully convolutional network (KFCN) for medical image segmentation. The segmentation function and corresponding error is analyzed. We show the existence of an asymptotically stable region for KFCN which traditional FCN doesn't possess. Experiments validate our knowledge assumption about the incorporation of prior knowledge into the convolution kernels of KFCN and show that KFCN can achieve a reasonable segmentation and a satisfactory accuracy.