A Primer on Zeroth-Order Optimization in Signal Processing and Machine Learning

Zeroth-order (ZO) optimization is a subset of gradient-free optimization that emerges in many signal processing and machine learning applications. It is used for solving optimization problems similarly to gradient-based methods. However, it does not require the gradient, using only function evaluations. Specifically, ZO optimization iteratively performs three major steps: gradient estimation, descent direction computation, and solution update. In this paper, we provide a comprehensive review of ZO optimization, with an emphasis on showing the underlying intuition, optimization principles and recent advances in convergence analysis. Moreover, we demonstrate promising applications of ZO optimization, such as evaluating robustness and generating explanations from black-box deep learning models, and efficient online sensor management.

Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics

De novo therapeutic design is challenged by a vast chemical repertoire and multiple constraints such as high broad-spectrum potency and low toxicity. We propose CLaSS (Controlled Latent attribute Space Sampling) - a novel and efficient computational method for attribute-controlled generation of molecules, which leverages guidance from classifiers trained on an informative latent space of molecules modeled using a deep generative autoencoder. We further screen the generated molecules by using a set of deep learning classifiers in conjunction with novel physicochemical features derived from high-throughput molecular simulations. The proposed approach is employed for designing non-toxic antimicrobial peptides (AMPs) with strong broad-spectrum potency, which are emerging drug candidates for tackling antibiotic resistance. Synthesis and wet lab testing of only twenty designed sequences identified two novel and minimalist AMPs with high potency against diverse Gram-positive and Gram-negative pathogens, including the hard-to-treat multidrug-resistant K. pneumoniae, as well as low in vitro and in vivo toxicity. The proposed approach thus presents a viable path for faster discovery of potent and selective broad-spectrum antimicrobials with a higher success rate than state-of-the-art methods.

Bridging Mode Connectivity in Loss Landscapes and Adversarial Robustness

Mode connectivity provides novel geometric insights on analyzing loss landscapes and enables building high-accuracy pathways between well-trained neural networks. In this work, we propose to employ mode connectivity in loss landscapes to study the adversarial robustness of deep neural networks, and provide novel methods for improving this robustness. Our experiments cover various types of adversarial attacks applied to different network architectures and datasets. When network models are tampered with backdoor or error-injection attacks, our results demonstrate that the path connection learned using limited amount of bonafide data can effectively mitigate adversarial effects while maintaining the original accuracy on clean data. Therefore, mode connectivity provides users with the power to repair backdoored or error-injected models. We also use mode connectivity to investigate the loss landscapes of regular and robust models against evasion attacks. Experiments show that there exists a barrier in adversarial robustness loss on the path connecting regular and adversarially-trained models. A high correlation is observed between the adversarial robustness loss and the largest eigenvalue of the input Hessian matrix, for which theoretical justifications are provided. Our results suggest that mode connectivity offers a holistic tool and practical means for evaluating and improving adversarial robustness.

Characterizing Speech Adversarial Examples Using Self-Attention U-Net Enhancement

Recent studies have highlighted adversarial examples as ubiquitous threats to the deep neural network (DNN) based speech recognition systems. In this work, we present a U-Net based attention model, U-Net$_{At}$, to enhance adversarial speech signals. Specifically, we evaluate the model performance by interpretable speech recognition metrics and discuss the model performance by the augmented adversarial training. Our experiments show that our proposed U-Net$_{At}$ improves the perceptual evaluation of speech quality (PESQ) from 1.13 to 2.78, speech transmission index (STI) from 0.65 to 0.75, short-term objective intelligibility (STOI) from 0.83 to 0.96 on the task of speech enhancement with adversarial speech examples. We conduct experiments on the automatic speech recognition (ASR) task with adversarial audio attacks. We find that (i) temporal features learned by the attention network are capable of enhancing the robustness of DNN based ASR models; (ii) the generalization power of DNN based ASR model could be enhanced by applying adversarial training with an additive adversarial data augmentation. The ASR metric on word-error-rates (WERs) shows that there is an absolute 2.22 $\%$ decrease under gradient-based perturbation, and an absolute 2.03 $\%$ decrease, under evolutionary-optimized perturbation, which suggests that our enhancement models with adversarial training can further secure a resilient ASR system.

Rethinking Randomized Smoothing for Adversarial Robustness

The fragility of modern machine learning models has drawn a considerable amount of attention from both academia and the public. While immense interests were in either crafting adversarial attacks as a way to measure the robustness of neural networks or devising worst-case analytical robustness verification with guarantees, few methods could enjoy both scalability and robustness guarantees at the same time. As an alternative to these attempts, randomized smoothing adopts a different prediction rule that enables statistical robustness arguments and can scale to large networks. However, in this paper, we point out for the first time the side effects of current randomized smoothing workflows. Specifically, we articulate and prove two major points: 1) the decision boundaries shrink with the adoption of randomized smoothing prediction rule; 2) noise augmentation does not necessarily resolve the shrinking issue and can even create additional issues.

Defending against Backdoor Attack on Deep Neural Networks

Although deep neural networks (DNNs) have achieved a great success in various computer vision tasks, it is recently found that they are vulnerable to adversarial attacks. In this paper, we focus on the so-called \textit{backdoor attack}, which injects a backdoor trigger to a small portion of training data (also known as data poisoning) such that the trained DNN induces misclassification while facing examples with this trigger. To be specific, we carefully study the effect of both real and synthetic backdoor attacks on the internal response of vanilla and backdoored DNNs through the lens of Gard-CAM. Moreover, we show that the backdoor attack induces a significant bias in neuron activation in terms of the $\ell_\infty$ norm of an activation map compared to its $\ell_1$ and $\ell_2$ norm. Spurred by our results, we propose the \textit{$\ell_\infty$-based neuron pruning} to remove the backdoor from the backdoored DNN. Experiments show that our method could effectively decrease the attack success rate, and also hold a high classification accuracy for clean images.

Towards an Efficient and General Framework of Robust Training for Graph Neural Networks

Graph Neural Networks (GNNs) have made significant advances on several fundamental inference tasks. As a result, there is a surge of interest in using these models for making potentially important decisions in high-regret applications. However, despite GNNs' impressive performance, it has been observed that carefully crafted perturbations on graph structures (or nodes attributes) lead them to make wrong predictions. Presence of these adversarial examples raises serious security concerns. Most of the existing robust GNN design/training methods are only applicable to white-box settings where model parameters are known and gradient based methods can be used by performing convex relaxation of the discrete graph domain. More importantly, these methods are not efficient and scalable which make them infeasible in time sensitive tasks and massive graph datasets. To overcome these limitations, we propose a general framework which leverages the greedy search algorithms and zeroth-order methods to obtain robust GNNs in a generic and an efficient manner. On several applications, we show that the proposed techniques are significantly less computationally expensive and, in some cases, more robust than the state-of-the-art methods making them suitable to large-scale problems which were out of the reach of traditional robust training methods.

Enhanced Adversarial Strategically-Timed Attacks against Deep Reinforcement Learning

Recent deep neural networks based techniques, especially those equipped with the ability of self-adaptation in the system level such as deep reinforcement learning (DRL), are shown to possess many advantages of optimizing robot learning systems (e.g., autonomous navigation and continuous robot arm control.) However, the learning-based systems and the associated models may be threatened by the risks of intentionally adaptive (e.g., noisy sensor confusion) and adversarial perturbations from real-world scenarios. In this paper, we introduce timing-based adversarial strategies against a DRL-based navigation system by jamming in physical noise patterns on the selected time frames. To study the vulnerability of learning-based navigation systems, we propose two adversarial agent models: one refers to online learning; another one is based on evolutionary learning. Besides, three open-source robot learning and navigation control environments are employed to study the vulnerability under adversarial timing attacks. Our experimental results show that the adversarial timing attacks can lead to a significant performance drop, and also suggest the necessity of enhancing the robustness of robot learning systems.

AdvMS: A Multi-source Multi-cost Defense Against Adversarial Attacks

Designing effective defense against adversarial attacks is a crucial topic as deep neural networks have been proliferated rapidly in many security-critical domains such as malware detection and self-driving cars. Conventional defense methods, although shown to be promising, are largely limited by their single-source single-cost nature: The robustness promotion tends to plateau when the defenses are made increasingly stronger while the cost tends to amplify. In this paper, we study principles of designing multi-source and multi-cost schemes where defense performance is boosted from multiple defending components. Based on this motivation, we propose a multi-source and multi-cost defense scheme, Adversarially Trained Model Switching (AdvMS), that inherits advantages from two leading schemes: adversarial training and random model switching. We show that the multi-source nature of AdvMS mitigates the performance plateauing issue and the multi-cost nature enables improving robustness at a flexible and adjustable combination of costs over different factors which can better suit specific restrictions and needs in practice.