Hybrid machine learning based on Hamiltonian formulations has recently been successfully demonstrated for simple mechanical systems. In this work, we stress-test the method on both simple mass-spring systems and more complex and realistic systems with several internal and external forces, including a system with multiple connected tanks. We quantify performance under various conditions and show that imposing different assumptions greatly affect the performance during training presenting advantages and limitations of the method. We demonstrate that port-Hamiltonian neural networks can be extended to larger dimensions with state-dependent ports. We consider learning on systems with known and unknown external forces and show how it can be used to detect deviations in a system and still provide a valid model when the deviations are removed. Finally, we propose a symmetric high-order integrator for improved training on sparse and noisy data.
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Deep learning plays a more and more important role in our daily life due to its competitive performance in multiple industrial application domains. As the core of DL-enabled systems, deep neural networks automatically learn knowledge from carefully collected and organized training data to gain the ability to predict the label of unseen data. Similar to the traditional software systems that need to be comprehensively tested, DNNs also need to be carefully evaluated to make sure the quality of the trained model meets the demand. In practice, the de facto standard to assess the quality of DNNs in industry is to check their performance (accuracy) on a collected set of labeled test data. However, preparing such labeled data is often not easy partly because of the huge labeling effort, i.e., data labeling is labor-intensive, especially with the massive new incoming unlabeled data every day. Recent studies show that test selection for DNN is a promising direction that tackles this issue by selecting minimal representative data to label and using these data to assess the model. However, it still requires human effort and cannot be automatic. In this paper, we propose a novel technique, named Aries, that can estimate the performance of DNNs on new unlabeled data using only the information obtained from the original test data. The key insight behind our technique is that the model should have similar prediction accuracy on the data which have similar distances to the decision boundary. We performed a large-scale evaluation of our technique on 13 types of data transformation methods. The results demonstrate the usefulness of our technique that the estimated accuracy by Aries is only 0.03% -- 2.60% (on average 0.61%) off the true accuracy. Besides, Aries also outperforms the state-of-the-art selection-labeling-based methods in most (96 out of 128) cases.
Automated data augmentation, which aims at engineering augmentation policy automatically, recently draw a growing research interest. Many previous auto-augmentation methods utilized a Density Matching strategy by evaluating policies in terms of the test-time augmentation performance. In this paper, we theoretically and empirically demonstrated the inconsistency between the train and validation set of small-scale medical image datasets, referred to as in-domain sampling bias. Next, we demonstrated that the in-domain sampling bias might cause the inefficiency of Density Matching. To address the problem, an improved augmentation search strategy, named Augmented Density Matching, was proposed by randomly sampling policies from a prior distribution for training. Moreover, an efficient automatical machine learning(AutoML) algorithm was proposed by unifying the search on data augmentation and neural architecture. Experimental results indicated that the proposed methods outperformed state-of-the-art approaches on MedMNIST, a pioneering benchmark designed for AutoML in medical image analysis.
Generative Adversarial Networks (GANs) have achieved a great success in unsupervised learning. Despite its remarkable empirical performance, there are limited theoretical studies on the statistical properties of GANs. This paper provides approximation and statistical guarantees of GANs for the estimation of data distributions that have densities in a H\"{o}lder space. Our main result shows that, if the generator and discriminator network architectures are properly chosen, GANs are consistent estimators of data distributions under strong discrepancy metrics, such as the Wasserstein-1 distance. Furthermore, when the data distribution exhibits low-dimensional structures, we show that GANs are capable of capturing the unknown low-dimensional structures in data and enjoy a fast statistical convergence, which is free of curse of the ambient dimensionality. Our analysis for low-dimensional data builds upon a universal approximation theory of neural networks with Lipschitz continuity guarantees, which may be of independent interest.
The success of deep learning depends heavily on the availability of large datasets, but in robotic manipulation there are many learning problems for which such datasets do not exist. Collecting these datasets is time-consuming and expensive, and therefore learning from small datasets is an important open problem. Within computer vision, a common approach to a lack of data is data augmentation. Data augmentation is the process of creating additional training examples by modifying existing ones. However, because the types of tasks and data differ, the methods used in computer vision cannot be easily adapted to manipulation. Therefore, we propose a data augmentation method for robotic manipulation. We argue that augmentations should be valid, relevant, and diverse. We use these principles to formalize augmentation as an optimization problem, with the objective function derived from physics and knowledge of the manipulation domain. This method applies rigid body transformations to trajectories of geometric state and action data. We test our method in two scenarios: 1) learning the dynamics of planar pushing of rigid cylinders, and 2) learning a constraint checker for rope manipulation. These two scenarios have different data and label types, yet in both scenarios, training on our augmented data significantly improves performance on downstream tasks. We also show how our augmentation method can be used on real-robot data to enable more data-efficient online learning.
Knowledge graphs have emerged as an effective tool for managing and standardizing semistructured domain knowledge in a human- and machine-interpretable way. In terms of graph-based domain applications, such as embeddings and graph neural networks, current research is increasingly taking into account the time-related evolution of the information encoded within a graph. Algorithms and models for stationary and static knowledge graphs are extended to make them accessible for time-aware domains, where time-awareness can be interpreted in different ways. In particular, a distinction needs to be made between the validity period and the traceability of facts as objectives of time-related knowledge graph extensions. In this context, terms and definitions such as dynamic and temporal are often used inconsistently or interchangeably in the literature. Therefore, with this paper we aim to provide a short but well-defined overview of time-aware knowledge graph extensions and thus faciliate future research in this field as well.
The goal of this survey is to present an explanatory review of the approximation properties of deep neural networks. Specifically, we aim at understanding how and why deep neural networks outperform other classical linear and nonlinear approximation methods. This survey consists of three chapters. In Chapter 1 we review the key ideas and concepts underlying deep networks and their compositional nonlinear structure. We formalize the neural network problem by formulating it as an optimization problem when solving regression and classification problems. We briefly discuss the stochastic gradient descent algorithm and the back-propagation formulas used in solving the optimization problem and address a few issues related to the performance of neural networks, including the choice of activation functions, cost functions, overfitting issues, and regularization. In Chapter 2 we shift our focus to the approximation theory of neural networks. We start with an introduction to the concept of density in polynomial approximation and in particular study the Stone-Weierstrass theorem for real-valued continuous functions. Then, within the framework of linear approximation, we review a few classical results on the density and convergence rate of feedforward networks, followed by more recent developments on the complexity of deep networks in approximating Sobolev functions. In Chapter 3, utilizing nonlinear approximation theory, we further elaborate on the power of depth and approximation superiority of deep ReLU networks over other classical methods of nonlinear approximation.
The conjoining of dynamical systems and deep learning has become a topic of great interest. In particular, neural differential equations (NDEs) demonstrate that neural networks and differential equation are two sides of the same coin. Traditional parameterised differential equations are a special case. Many popular neural network architectures, such as residual networks and recurrent networks, are discretisations. NDEs are suitable for tackling generative problems, dynamical systems, and time series (particularly in physics, finance, ...) and are thus of interest to both modern machine learning and traditional mathematical modelling. NDEs offer high-capacity function approximation, strong priors on model space, the ability to handle irregular data, memory efficiency, and a wealth of available theory on both sides. This doctoral thesis provides an in-depth survey of the field. Topics include: neural ordinary differential equations (e.g. for hybrid neural/mechanistic modelling of physical systems); neural controlled differential equations (e.g. for learning functions of irregular time series); and neural stochastic differential equations (e.g. to produce generative models capable of representing complex stochastic dynamics, or sampling from complex high-dimensional distributions). Further topics include: numerical methods for NDEs (e.g. reversible differential equations solvers, backpropagation through differential equations, Brownian reconstruction); symbolic regression for dynamical systems (e.g. via regularised evolution); and deep implicit models (e.g. deep equilibrium models, differentiable optimisation). We anticipate this thesis will be of interest to anyone interested in the marriage of deep learning with dynamical systems, and hope it will provide a useful reference for the current state of the art.
Graph Neural Networks (GNNs) have received considerable attention on graph-structured data learning for a wide variety of tasks. The well-designed propagation mechanism which has been demonstrated effective is the most fundamental part of GNNs. Although most of GNNs basically follow a message passing manner, litter effort has been made to discover and analyze their essential relations. In this paper, we establish a surprising connection between different propagation mechanisms with a unified optimization problem, showing that despite the proliferation of various GNNs, in fact, their proposed propagation mechanisms are the optimal solution optimizing a feature fitting function over a wide class of graph kernels with a graph regularization term. Our proposed unified optimization framework, summarizing the commonalities between several of the most representative GNNs, not only provides a macroscopic view on surveying the relations between different GNNs, but also further opens up new opportunities for flexibly designing new GNNs. With the proposed framework, we discover that existing works usually utilize naive graph convolutional kernels for feature fitting function, and we further develop two novel objective functions considering adjustable graph kernels showing low-pass or high-pass filtering capabilities respectively. Moreover, we provide the convergence proofs and expressive power comparisons for the proposed models. Extensive experiments on benchmark datasets clearly show that the proposed GNNs not only outperform the state-of-the-art methods but also have good ability to alleviate over-smoothing, and further verify the feasibility for designing GNNs with our unified optimization framework.
How can we estimate the importance of nodes in a knowledge graph (KG)? A KG is a multi-relational graph that has proven valuable for many tasks including question answering and semantic search. In this paper, we present GENI, a method for tackling the problem of estimating node importance in KGs, which enables several downstream applications such as item recommendation and resource allocation. While a number of approaches have been developed to address this problem for general graphs, they do not fully utilize information available in KGs, or lack flexibility needed to model complex relationship between entities and their importance. To address these limitations, we explore supervised machine learning algorithms. In particular, building upon recent advancement of graph neural networks (GNNs), we develop GENI, a GNN-based method designed to deal with distinctive challenges involved with predicting node importance in KGs. Our method performs an aggregation of importance scores instead of aggregating node embeddings via predicate-aware attention mechanism and flexible centrality adjustment. In our evaluation of GENI and existing methods on predicting node importance in real-world KGs with different characteristics, GENI achieves 5-17% higher NDCG@100 than the state of the art.
Graph Neural Networks (GNNs) for representation learning of graphs broadly follow a neighborhood aggregation framework, where the representation vector of a node is computed by recursively aggregating and transforming feature vectors of its neighboring nodes. Many GNN variants have been proposed and have achieved state-of-the-art results on both node and graph classification tasks. However, despite GNNs revolutionizing graph representation learning, there is limited understanding of their representational properties and limitations. Here, we present a theoretical framework for analyzing the expressive power of GNNs in capturing different graph structures. Our results characterize the discriminative power of popular GNN variants, such as Graph Convolutional Networks and GraphSAGE, and show that they cannot learn to distinguish certain simple graph structures. We then develop a simple architecture that is provably the most expressive among the class of GNNs and is as powerful as the Weisfeiler-Lehman graph isomorphism test. We empirically validate our theoretical findings on a number of graph classification benchmarks, and demonstrate that our model achieves state-of-the-art performance.
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