arXiv subjects

Bhavya Kailkhura

Publications and source records attributed to Bhavya Kailkhura.

At least 91 records · Page 5Linked to original sources

arXiv2021

Enabling Machine Learning-Ready HPC Ensembles with Merlin

With the growing complexity of computational and experimental facilities, many scientific researchers are turning to machine learning (ML) techniques to analyze large scale ensemble data. With complexities such as multi-component workflows, heterogeneous machine architectures, parallel file systems, and batch scheduling, care must be taken to facilitate this analysis in a high performance computing (HPC) environment. In this paper, we present Merlin, a workflow framework to enable large ML-friendly ensembles of scientific HPC simulations. By augmenting traditional HPC with distributed compute technologies, Merlin aims to lower the barrier for scientific subject matter experts to incorporate ML into their analysis. In addition to its design, we describe some example applications that Merlin has enabled on leadership-class HPC resources, such as the ML-augmented optimization of nuclear fusion experiments and the calibration of infectious disease models to study the progression of and possible mitigation strategies for COVID-19.

cs.DC↗

arXiv2021

Reliable Graph Neural Network Explanations Through Adversarial Training

Graph neural network (GNN) explanations have largely been facilitated through post-hoc introspection. While this has been deemed successful, many post-hoc explanation methods have been shown to fail in capturing a model's learned representation. Due to this problem, it is worthwhile to consider how one might train a model so that it is more amenable to post-hoc analysis. Given the success of adversarial training in the computer vision domain to train models with more reliable representations, we propose a similar training paradigm for GNNs and analyze the respective impact on a model's explanations. In instances without ground truth labels, we also determine how well an explanation method is utilizing a model's learned representation through a new metric and demonstrate adversarial training can help better extract domain-relevant insights in chemistry.

cs.LG↗

arXiv2021

Scalability vs. Utility: Do We Have to Sacrifice One for the Other in Data Importance Quantification?

Quantifying the importance of each training point to a learning task is a fundamental problem in machine learning and the estimated importance scores have been leveraged to guide a range of data workflows such as data summarization and domain adaption. One simple idea is to use the leave-one-out error of each training point to indicate its importance. Recent work has also proposed to use the Shapley value, as it defines a unique value distribution scheme that satisfies a set of appealing properties. However, calculating Shapley values is often expensive, which limits its applicability in real-world applications at scale. Multiple heuristics to improve the scalability of calculating Shapley values have been proposed recently, with the potential risk of compromising their utility in real-world applications. \textit{How well do existing data quantification methods perform on existing workflows? How do these methods compare with each other, empirically and theoretically? Must we sacrifice scalability for the utility in these workflows when using these methods?} In this paper, we conduct a novel theoretical analysis comparing the utility of different importance quantification methods, and report extensive experimental studies on existing and proposed workflows such as noisy label detection, watermark removal, data summarization, data acquisition, and domain adaptation. We show that Shapley value approximation based on a $K$NN surrogate over pre-trained feature embeddings obtains comparable utility with existing algorithms while achieving significant scalability improvement, often by orders of magnitude. Our theoretical analysis also justifies its advantage over the leave-one-out error. The code is available at \url{https://github.com/AI-secure/Shapley-Study}.

cs.LG↗

arXiv2021

Leveraging Uncertainty from Deep Learning for Trustworthy Materials Discovery Workflows

In this paper, we leverage predictive uncertainty of deep neural networks to answer challenging questions material scientists usually encounter in machine learning based materials applications workflows. First, we show that by leveraging predictive uncertainty, a user can determine the required training data set size necessary to achieve a certain classification accuracy. Next, we propose uncertainty guided decision referral to detect and refrain from making decisions on confusing samples. Finally, we show that predictive uncertainty can also be used to detect out-of-distribution test samples. We find that this scheme is accurate enough to detect a wide range of real-world shifts in data, e.g., changes in the image acquisition conditions or changes in the synthesis conditions. Using microstructure information from scanning electron microscope (SEM) images as an example use case, we show that leveraging uncertainty-aware deep learning can significantly improve the performance and dependability of classification models.

cond-mat.mtrl-sci↗

arXiv2021

Attribute-Guided Adversarial Training for Robustness to Natural Perturbations

While existing work in robust deep learning has focused on small pixel-level norm-based perturbations, this may not account for perturbations encountered in several real-world settings. In many such cases although test data might not be available, broad specifications about the types of perturbations (such as an unknown degree of rotation) may be known. We consider a setup where robustness is expected over an unseen test domain that is not i.i.d. but deviates from the training domain. While this deviation may not be exactly known, its broad characterization is specified a priori, in terms of attributes. We propose an adversarial training approach which learns to generate new samples so as to maximize exposure of the classifier to the attributes-space, without having access to the data from the test domain. Our adversarial training solves a min-max optimization problem, with the inner maximization generating adversarial perturbations, and the outer minimization finding model parameters by optimizing the loss on adversarial perturbations generated from the inner maximization. We demonstrate the applicability of our approach on three types of naturally occurring perturbations -- object-related shifts, geometric transformations, and common image corruptions. Our approach enables deep neural networks to be robust against a wide range of naturally occurring perturbations. We demonstrate the usefulness of the proposed approach by showing the robustness gains of deep neural networks trained using our adversarial training on MNIST, CIFAR-10, and a new variant of the CLEVR dataset.

cs.CV↗

arXiv2021

How Robust are Randomized Smoothing based Defenses to Data Poisoning?

Predictions of certifiably robust classifiers remain constant in a neighborhood of a point, making them resilient to test-time attacks with a guarantee. In this work, we present a previously unrecognized threat to robust machine learning models that highlights the importance of training-data quality in achieving high certified adversarial robustness. Specifically, we propose a novel bilevel optimization-based data poisoning attack that degrades the robustness guarantees of certifiably robust classifiers. Unlike other poisoning attacks that reduce the accuracy of the poisoned models on a small set of target points, our attack reduces the average certified radius (ACR) of an entire target class in the dataset. Moreover, our attack is effective even when the victim trains the models from scratch using state-of-the-art robust training methods such as Gaussian data augmentation\cite{cohen2019certified}, MACER\cite{zhai2020macer}, and SmoothAdv\cite{salman2019provably} that achieve high certified adversarial robustness. To make the attack harder to detect, we use clean-label poisoning points with imperceptible distortions. The effectiveness of the proposed method is evaluated by poisoning MNIST and CIFAR10 datasets and training deep neural networks using previously mentioned training methods and certifying the robustness with randomized smoothing. The ACR of the target class, for models trained on generated poison data, can be reduced by more than 30\%. Moreover, the poisoned data is transferable to models trained with different training methods and models with different architectures.

cs.LG↗

arXiv2021

Certifiably-Robust Federated Adversarial Learning via Randomized Smoothing

Federated learning is an emerging data-private distributed learning framework, which, however, is vulnerable to adversarial attacks. Although several heuristic defenses are proposed to enhance the robustness of federated learning, they do not provide certifiable robustness guarantees. In this paper, we incorporate randomized smoothing techniques into federated adversarial training to enable data-private distributed learning with certifiable robustness to test-time adversarial perturbations. Our experiments show that such an advanced federated adversarial learning framework can deliver models as robust as those trained by the centralized training. Further, this enables provably-robust classifiers to $\ell_2$-bounded adversarial perturbations in a distributed setup. We also show that one-point gradient estimation based training approach is $2-3\times$ faster than popular stochastic estimator based approach without any noticeable certified robustness differences.

cs.LG↗

arXiv2021

Multi-Prize Lottery Ticket Hypothesis: Finding Accurate Binary Neural Networks by Pruning A Randomly Weighted Network

Recently, Frankle & Carbin (2019) demonstrated that randomly-initialized dense networks contain subnetworks that once found can be trained to reach test accuracy comparable to the trained dense network. However, finding these high performing trainable subnetworks is expensive, requiring iterative process of training and pruning weights. In this paper, we propose (and prove) a stronger Multi-Prize Lottery Ticket Hypothesis: A sufficiently over-parameterized neural network with random weights contains several subnetworks (winning tickets) that (a) have comparable accuracy to a dense target network with learned weights (prize 1), (b) do not require any further training to achieve prize 1 (prize 2), and (c) is robust to extreme forms of quantization (i.e., binary weights and/or activation) (prize 3). This provides a new paradigm for learning compact yet highly accurate binary neural networks simply by pruning and quantizing randomly weighted full precision neural networks. We also propose an algorithm for finding multi-prize tickets (MPTs) and test it by performing a series of experiments on CIFAR-10 and ImageNet datasets. Empirical results indicate that as models grow deeper and wider, multi-prize tickets start to reach similar (and sometimes even higher) test accuracy compared to their significantly larger and full-precision counterparts that have been weight-trained. Without ever updating the weight values, our MPTs-1/32 not only set new binary weight network state-of-the-art (SOTA) Top-1 accuracy -- 94.8% on CIFAR-10 and 74.03% on ImageNet -- but also outperform their full-precision counterparts by 1.78% and 0.76%, respectively. Further, our MPT-1/1 achieves SOTA Top-1 accuracy (91.9%) for binary neural networks on CIFAR-10. Code and pre-trained models are available at: https://github.com/chrundle/biprop.

cs.LG↗

arXiv2021

Anomalous Example Detection in Deep Learning: A Survey

Deep Learning (DL) is vulnerable to out-of-distribution and adversarial examples resulting in incorrect outputs. To make DL more robust, several posthoc (or runtime) anomaly detection techniques to detect (and discard) these anomalous samples have been proposed in the recent past. This survey tries to provide a structured and comprehensive overview of the research on anomaly detection for DL based applications. We provide a taxonomy for existing techniques based on their underlying assumptions and adopted approaches. We discuss various techniques in each of the categories and provide the relative strengths and weaknesses of the approaches. Our goal in this survey is to provide an easier yet better understanding of the techniques belonging to different categories in which research has been done on this topic. Finally, we highlight the unsolved research challenges while applying anomaly detection techniques in DL systems and present some high-impact future research directions.

cs.LG↗

arXiv2021

Robusta: Robust AutoML for Feature Selection via Reinforcement Learning

Several AutoML approaches have been proposed to automate the machine learning (ML) process, such as searching for the ML model architectures and hyper-parameters. However, these AutoML pipelines only focus on improving the learning accuracy of benign samples while ignoring the ML model robustness under adversarial attacks. As ML systems are increasingly being used in a variety of mission-critical applications, improving the robustness of ML systems has become of utmost importance. In this paper, we propose the first robust AutoML framework, Robusta--based on reinforcement learning (RL)--to perform feature selection, aiming to select features that lead to both accurate and robust ML systems. We show that a variation of the 0-1 robust loss can be directly optimized via an RL-based combinatorial search in the feature selection scenario. In addition, we employ heuristics to accelerate the search procedure based on feature scoring metrics, which are mutual information scores, tree-based classifiers feature importance scores, F scores, and Integrated Gradient (IG) scores, as well as their combinations. We conduct extensive experiments and show that the proposed framework is able to improve the model robustness by up to 22% while maintaining competitive accuracy on benign samples compared with other feature selection methods.

cs.LG↗

arXiv2020

Automatic Perturbation Analysis for Scalable Certified Robustness and Beyond

Linear relaxation based perturbation analysis (LiRPA) for neural networks, which computes provable linear bounds of output neurons given a certain amount of input perturbation, has become a core component in robustness verification and certified defense. The majority of LiRPA-based methods focus on simple feed-forward networks and need particular manual derivations and implementations when extended to other architectures. In this paper, we develop an automatic framework to enable perturbation analysis on any neural network structures, by generalizing existing LiRPA algorithms such as CROWN to operate on general computational graphs. The flexibility, differentiability and ease of use of our framework allow us to obtain state-of-the-art results on LiRPA based certified defense on fairly complicated networks like DenseNet, ResNeXt and Transformer that are not supported by prior works. Our framework also enables loss fusion, a technique that significantly reduces the computational complexity of LiRPA for certified defense. For the first time, we demonstrate LiRPA based certified defense on Tiny ImageNet and Downscaled ImageNet where previous approaches cannot scale to due to the relatively large number of classes. Our work also yields an open-source library for the community to apply LiRPA to areas beyond certified defense without much LiRPA expertise, e.g., we create a neural network with a probably flat optimization landscape by applying LiRPA to network parameters. Our opensource library is available at https://github.com/KaidiXu/auto_LiRPA.

cs.LG↗

arXiv2020

FedCluster: Boosting the Convergence of Federated Learning via Cluster-Cycling

We develop FedCluster--a novel federated learning framework with improved optimization efficiency, and investigate its theoretical convergence properties. The FedCluster groups the devices into multiple clusters that perform federated learning cyclically in each learning round. Therefore, each learning round of FedCluster consists of multiple cycles of meta-update that boost the overall convergence. In nonconvex optimization, we show that FedCluster with the devices implementing the local {stochastic gradient descent (SGD)} algorithm achieves a faster convergence rate than the conventional {federated averaging (FedAvg)} algorithm in the presence of device-level data heterogeneity. We conduct experiments on deep learning applications and demonstrate that FedCluster converges significantly faster than the conventional federated learning under diverse levels of device-level data heterogeneity for a variety of local optimizers.

cs.LG↗

arXiv2020

Probabilistic Neighbourhood Component Analysis: Sample Efficient Uncertainty Estimation in Deep Learning

While Deep Neural Networks (DNNs) achieve state-of-the-art accuracy in various applications, they often fall short in accurately estimating their predictive uncertainty and, in turn, fail to recognize when these predictions may be wrong. Several uncertainty-aware models, such as Bayesian Neural Network (BNNs) and Deep Ensembles have been proposed in the literature for quantifying predictive uncertainty. However, research in this area has been largely confined to the big data regime. In this work, we show that the uncertainty estimation capability of state-of-the-art BNNs and Deep Ensemble models degrades significantly when the amount of training data is small. To address the issue of accurate uncertainty estimation in the small-data regime, we propose a probabilistic generalization of the popular sample-efficient non-parametric kNN approach. Our approach enables deep kNN classifier to accurately quantify underlying uncertainties in its prediction. We demonstrate the usefulness of the proposed approach by achieving superior uncertainty quantification as compared to state-of-the-art on a real-world application of COVID-19 diagnosis from chest X-Rays. Our code is available at https://github.com/ankurmallick/sample-efficient-uq

cs.LG↗

arXiv2020

Explainable Deep Learning for Uncovering Actionable Scientific Insights for Materials Discovery and Design

The scientific community has been increasingly interested in harnessing the power of deep learning to solve various domain challenges. However, despite the effectiveness in building predictive models, fundamental challenges exist in extracting actionable knowledge from deep neural networks due to their opaque nature. In this work, we propose techniques for exploring the behavior of deep learning models by injecting domain-specific actionable attributes as tunable "knobs" in the analysis pipeline. By incorporating the domain knowledge in a generative modeling framework, we are not only able to better understand the behavior of these black-box models, but also provide scientists with actionable insights that can potentially lead to fundamental discoveries.

cs.LG↗

arXiv2020

Mix-n-Match: Ensemble and Compositional Methods for Uncertainty Calibration in Deep Learning

This paper studies the problem of post-hoc calibration of machine learning classifiers. We introduce the following desiderata for uncertainty calibration: (a) accuracy-preserving, (b) data-efficient, and (c) high expressive power. We show that none of the existing methods satisfy all three requirements, and demonstrate how Mix-n-Match calibration strategies (i.e., ensemble and composition) can help achieve remarkably better data-efficiency and expressive power while provably maintaining the classification accuracy of the original classifier. Mix-n-Match strategies are generic in the sense that they can be used to improve the performance of any off-the-shelf calibrator. We also reveal potential issues in standard evaluation practices. Popular approaches (e.g., histogram-based expected calibration error (ECE)) may provide misleading results especially in small-data regime. Therefore, we propose an alternative data-efficient kernel density-based estimator for a reliable evaluation of the calibration performance and prove its asymptotically unbiasedness and consistency. Our approaches outperform state-of-the-art solutions on both the calibration as well as the evaluation tasks in most of the experimental settings. Our codes are available at https://github.com/zhang64-llnl/Mix-n-Match-Calibration.

cs.LG↗

arXiv2020

Actionable Attribution Maps for Scientific Machine Learning

The scientific community has been increasingly interested in harnessing the power of deep learning to solve various domain challenges. However, despite the effectiveness in building predictive models, fundamental challenges exist in extracting actionable knowledge from the deep neural network due to their opaque nature. In this work, we propose techniques for exploring the behavior of deep learning models by injecting domain-specific actionable concepts as tunable ``knobs'' in the analysis pipeline. By incorporating the domain knowledge with generative modeling, we are not only able to better understand the behavior of these black-box models, but also provide scientists with actionable insights that can potentially lead to fundamental discoveries.

cs.CV↗

arXiv2020

Adversarial Mutual Information for Text Generation

Recent advances in maximizing mutual information (MI) between the source and target have demonstrated its effectiveness in text generation. However, previous works paid little attention to modeling the backward network of MI (i.e., dependency from the target to the source), which is crucial to the tightness of the variational information maximization lower bound. In this paper, we propose Adversarial Mutual Information (AMI): a text generation framework which is formed as a novel saddle point (min-max) optimization aiming to identify joint interactions between the source and target. Within this framework, the forward and backward networks are able to iteratively promote or demote each other's generated instances by comparing the real and synthetic data distributions. We also develop a latent noise sampling strategy that leverages random variations at the high-level semantic space to enhance the long term dependency in the generation process. Extensive experiments based on different text generation tasks demonstrate that the proposed AMI framework can significantly outperform several strong baselines, and we also show that AMI has potential to lead to a tighter lower bound of maximum mutual information for the variational information maximization problem.

cs.CL↗

arXiv2020

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.

cs.LG↗