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Despite the promise of Lipschitz-based methods for provably-robust deep learning with deterministic guarantees, current state-of-the-art results are limited to feed-forward Convolutional Networks (ConvNets) on low-dimensional data, such as CIFAR-10. This paper investigates strategies for expanding certifiably robust training to larger, deeper models. A key challenge in certifying deep networks is efficient calculation of the Lipschitz bound for residual blocks found in ResNet and ViT architectures. We show that fast ways of bounding the Lipschitz constant for conventional ResNets are loose, and show how to address this by designing a new residual block, leading to the \emph{Linear ResNet} (LiResNet) architecture. We then introduce \emph{Efficient Margin MAximization} (EMMA), a loss function that stabilizes robust training by simultaneously penalizing worst-case adversarial examples from \emph{all} classes. Together, these contributions yield new \emph{state-of-the-art} robust accuracy on CIFAR-10/100 and Tiny-ImageNet under $\ell_2$ perturbations. Moreover, for the first time, we are able to scale up fast deterministic robustness guarantees to ImageNet, demonstrating that this approach to robust learning can be applied to real-world applications. We release our code on Github: \url{//github.com/klasleino/gloro}.

The Wasserstein distance from optimal mass transport (OMT) is a powerful mathematical tool with numerous applications that provides a natural measure of the distance between two probability distributions. Several methods to incorporate OMT into widely used probabilistic models, such as Gaussian or Gaussian mixture, have been developed to enhance the capability of modeling complex multimodal densities of real datasets. However, very few studies have explored the OMT problems in a reproducing kernel Hilbert space (RKHS), wherein the kernel trick is utilized to avoid the need to explicitly map input data into a high-dimensional feature space. In the current study, we propose a Wasserstein-type metric to compute the distance between two Gaussian mixtures in a RKHS via the kernel trick, i.e., kernel Gaussian mixture models.

This paper proposes a generalized Firefly Algorithm (FA) to solve an optimization framework having objective function and constraints as multivariate functions of independent optimization variables. Four representative examples of how the proposed generalized FA can be adopted to solve downlink beamforming problems are shown for a classic transmit beamforming, cognitive beamforming, reconfigurable-intelligent-surfaces-aided (RIS-aided) transmit beamforming, and RIS-aided wireless power transfer (WPT). Complexity analyzes indicate that in large-antenna regimes the proposed FA approaches require less computational complexity than their corresponding interior point methods (IPMs) do, yet demand a higher complexity than the iterative and the successive convex approximation (SCA) approaches do. Simulation results reveal that the proposed FA attains the same global optimal solution as that of the IPM for an optimization problem in cognitive beamforming. On the other hand, the proposed FA approaches outperform the iterative, IPM and SCA in terms of obtaining better solution for optimization problems, respectively, for a classic transmit beamforming, RIS-aided transmit beamforming and RIS-aided WPT.

Trace theory is a principled framework for defining equivalence relations for concurrent program runs based on a commutativity relation over the set of atomic steps taken by individual program threads. Its simplicity, elegance, and algorithmic efficiency makes it useful in many different contexts including program verification and testing. We study relaxations of trace equivalence with the goal of maintaining its algorithmic advantages. We first prove that the largest appropriate relaxation of trace equivalence, an equivalence relation that preserves the order of steps taken by each thread and what write operation each read operation observes, does not yield efficient algorithms. We prove a linear space lower bound for the problem of checking, in a streaming setting, if two arbitrary steps of a concurrent program run are causally concurrent (i.e. they can be reordered in an equivalent run) or causally ordered (i.e. they always appear in the same order in all equivalent runs). The same problem can be decided in constant space for trace equivalence. Next, we propose a new commutativity-based notion of equivalence called grain equivalence that is strictly more relaxed than trace equivalence, and yet yields a constant space algorithm for the same problem. This notion of equivalence uses commutativity of grains, which are sequences of atomic steps, in addition to the standard commutativity from trace theory. We study the two distinct cases when the grains are contiguous subwords of the input program run and when they are not, formulate the precise definition of causal concurrency in each case, and show that they can be decided in constant space, despite being strict relaxations of the notion of causal concurrency based on trace equivalence.

We introduce a suite of new particle-based algorithms for sampling on constrained domains which are entirely learning rate free. Our approach leverages coin betting ideas from convex optimisation, and the viewpoint of constrained sampling as a mirrored optimisation problem on the space of probability measures. Based on this viewpoint, we also introduce a unifying framework for several existing constrained sampling algorithms, including mirrored Langevin dynamics and mirrored Stein variational gradient descent. We demonstrate the performance of our algorithms on a range of numerical examples, including sampling from targets on the simplex, sampling with fairness constraints, and constrained sampling problems in post-selection inference. Our results indicate that our algorithms achieve competitive performance with existing constrained sampling methods, without the need to tune any hyperparameters.

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.

Benefit from the quick development of deep learning techniques, salient object detection has achieved remarkable progresses recently. However, there still exists following two major challenges that hinder its application in embedded devices, low resolution output and heavy model weight. To this end, this paper presents an accurate yet compact deep network for efficient salient object detection. More specifically, given a coarse saliency prediction in the deepest layer, we first employ residual learning to learn side-output residual features for saliency refinement, which can be achieved with very limited convolutional parameters while keep accuracy. Secondly, we further propose reverse attention to guide such side-output residual learning in a top-down manner. By erasing the current predicted salient regions from side-output features, the network can eventually explore the missing object parts and details which results in high resolution and accuracy. Experiments on six benchmark datasets demonstrate that the proposed approach compares favorably against state-of-the-art methods, and with advantages in terms of simplicity, efficiency (45 FPS) and model size (81 MB).

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.