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Understanding the training dynamics of transformers is important to explain the impressive capabilities behind large language models. In this work, we study the dynamics of training a shallow transformer on a task of recognizing co-occurrence of two designated words. In the literature of studying training dynamics of transformers, several simplifications are commonly adopted such as weight reparameterization, attention linearization, special initialization, and lazy regime. In contrast, we analyze the gradient flow dynamics of simultaneously training three attention matrices and a linear MLP layer from random initialization, and provide a framework of analyzing such dynamics via a coupled dynamical system. We establish near minimum loss and characterize the attention model after training. We discover that gradient flow serves as an inherent mechanism that naturally divide the training process into two phases. In Phase 1, the linear MLP quickly aligns with the two target signals for correct classification, whereas the softmax attention remains almost unchanged. In Phase 2, the attention matrices and the MLP evolve jointly to enlarge the classification margin and reduce the loss to a near minimum value. Technically, we prove a novel property of the gradient flow, termed \textit{automatic balancing of gradients}, which enables the loss values of different samples to decrease almost at the same rate and further facilitates the proof of near minimum training loss. We also conduct experiments to verify our theoretical results., Comment: Accepted by NeurIPS 2024

Speculative decoding has emerged as a widely adopted method to accelerate large language model inference without sacrificing the quality of the model outputs. While this technique has facilitated notable speed improvements by enabling parallel sequence verification, its efficiency remains inherently limited by the reliance on incremental token generation in existing draft models. To overcome this limitation, this paper proposes an adaptation of speculative decoding which uses discrete diffusion models to generate draft sequences. This allows parallelization of both the drafting and verification steps, providing significant speed-ups to the inference process. Our proposed approach, Speculative Diffusion Decoding (SpecDiff), is validated on standard language generation benchmarks and empirically demonstrated to provide a up to 8.7x speed-up over standard generation processes and up to 2.5x speed-up over existing speculative decoding approaches.

High-quality human-annotated data is crucial for modern deep learning pipelines, yet the human annotation process is both costly and time-consuming. Given a constrained human labeling budget, selecting an informative and representative data subset for labeling can significantly reduce human annotation effort. Well-performing state-of-the-art (SOTA) coreset selection methods require ground-truth labels over the whole dataset, failing to reduce the human labeling burden. Meanwhile, SOTA label-free coreset selection methods deliver inferior performance due to poor geometry-based scores. In this paper, we introduce ELFS, a novel label-free coreset selection method. ELFS employs deep clustering to estimate data difficulty scores without ground-truth labels. Furthermore, ELFS uses a simple but effective double-end pruning method to mitigate bias on calculated scores, which further improves the performance on selected coresets. We evaluate ELFS on five vision benchmarks and show that ELFS consistently outperforms SOTA label-free baselines. For instance, at a 90% pruning rate, ELFS surpasses the best-performing baseline by 5.3% on CIFAR10 and 7.1% on CIFAR100. Moreover, ELFS even achieves comparable performance to supervised coreset selection at low pruning rates (e.g., 30% and 50%) on CIFAR10 and ImageNet-1K.

Low-rank approximation techniques have become the de facto standard for fine-tuning Large Language Models (LLMs) due to their reduced computational and memory requirements. This paper investigates the effectiveness of these methods in capturing the shift of fine-tuning datasets from the initial pre-trained data distribution. Our findings reveal that there are cases in which low-rank fine-tuning falls short in learning such shifts. This, in turn, produces non-negligible side effects, especially when fine-tuning is adopted for toxicity mitigation in pre-trained models, or in scenarios where it is important to provide fair models. Through comprehensive empirical evidence on several models, datasets, and tasks, we show that low-rank fine-tuning inadvertently preserves undesirable biases and toxic behaviors. We also show that this extends to sequential decision-making tasks, emphasizing the need for careful evaluation to promote responsible LLMs development.

The poor performance of transformers on arithmetic tasks seems to stem in large part from their inability to keep track of the exact position of each digit inside of a large span of digits. We mend this problem by adding an embedding to each digit that encodes its position relative to the start of the number. In addition to the boost these embeddings provide on their own, we show that this fix enables architectural modifications such as input injection and recurrent layers to improve performance even further. With positions resolved, we can study the logical extrapolation ability of transformers. Can they solve arithmetic problems that are larger and more complex than those in their training data? We find that training on only 20 digit numbers with a single GPU for one day, we can reach state-of-the-art performance, achieving up to 99% accuracy on 100 digit addition problems. Finally, we show that these gains in numeracy also unlock improvements on other multi-step reasoning tasks including sorting and multiplication.

Large Language Models (LLMs) have highlighted the necessity of effective unlearning mechanisms to comply with data regulations and ethical AI practices. LLM unlearning aims at removing undesired data influences and associated model capabilities without compromising utility beyond the scope of unlearning. While interest in studying LLM unlearning is growing, the impact of the optimizer choice for LLM unlearning remains unexplored. In this work, we shed light on the significance of optimizer selection in LLM unlearning for the first time, establishing a clear connection between second-order optimization and influence unlearning (a classical approach using influence functions to update the model for data influence removal). This insight propels us to develop a second-order optimization-based LLM unlearning framework, termed Second-Order UnLearning (SOUL), which extends the static, one-shot model update using influence unlearning to a dynamic, iterative unlearning process. Our extensive experiments show that SOUL consistently outperforms conventional first-order methods across various unlearning tasks, models, and metrics, indicating that second-order optimization offers an effective and broadly applicable solution for LLM unlearning. Codes are available at https://github.com/OPTML-Group/SOUL.

This paper introduces v0.5 of the AI Safety Benchmark, which has been created by the MLCommons AI Safety Working Group. The AI Safety Benchmark has been designed to assess the safety risks of AI systems that use chat-tuned language models. We introduce a principled approach to specifying and constructing the benchmark, which for v0.5 covers only a single use case (an adult chatting to a general-purpose assistant in English), and a limited set of personas (i.e., typical users, malicious users, and vulnerable users). We created a new taxonomy of 13 hazard categories, of which 7 have tests in the v0.5 benchmark. We plan to release version 1.0 of the AI Safety Benchmark by the end of 2024. The v1.0 benchmark will provide meaningful insights into the safety of AI systems. However, the v0.5 benchmark should not be used to assess the safety of AI systems. We have sought to fully document the limitations, flaws, and challenges of v0.5. This release of v0.5 of the AI Safety Benchmark includes (1) a principled approach to specifying and constructing the benchmark, which comprises use cases, types of systems under test (SUTs), language and context, personas, tests, and test items; (2) a taxonomy of 13 hazard categories with definitions and subcategories; (3) tests for seven of the hazard categories, each comprising a unique set of test items, i.e., prompts. There are 43,090 test items in total, which we created with templates; (4) a grading system for AI systems against the benchmark; (5) an openly available platform, and downloadable tool, called ModelBench that can be used to evaluate the safety of AI systems on the benchmark; (6) an example evaluation report which benchmarks the performance of over a dozen openly available chat-tuned language models; (7) a test specification for the benchmark.

Deep learning has been widely applied to solve partial differential equations (PDEs) in computational fluid dynamics. Recent research proposed a PDE correction framework that leverages deep learning to correct the solution obtained by a PDE solver on a coarse mesh. However, end-to-end training of such a PDE correction model over both solver-dependent parameters such as mesh parameters and neural network parameters requires the PDE solver to support automatic differentiation through the iterative numerical process. Such a feature is not readily available in many existing solvers. In this study, we explore the feasibility of end-to-end training of a hybrid model with a black-box PDE solver and a deep learning model for fluid flow prediction. Specifically, we investigate a hybrid model that integrates a black-box PDE solver into a differentiable deep graph neural network. To train this model, we use a zeroth-order gradient estimator to differentiate the PDE solver via forward propagation. Although experiments show that the proposed approach based on zeroth-order gradient estimation underperforms the baseline that computes exact derivatives using automatic differentiation, our proposed method outperforms the baseline trained with a frozen input mesh to the solver. Moreover, with a simple warm-start on the neural network parameters, we show that models trained by these zeroth-order algorithms achieve an accelerated convergence and improved generalization performance.

This paper revisits the simple, long-studied, yet still unsolved problem of making image classifiers robust to imperceptible perturbations. Taking CIFAR10 as an example, SOTA clean accuracy is about $100$%, but SOTA robustness to $\ell_{\infty}$-norm bounded perturbations barely exceeds $70$%. To understand this gap, we analyze how model size, dataset size, and synthetic data quality affect robustness by developing the first scaling laws for adversarial training. Our scaling laws reveal inefficiencies in prior art and provide actionable feedback to advance the field. For instance, we discovered that SOTA methods diverge notably from compute-optimal setups, using excess compute for their level of robustness. Leveraging a compute-efficient setup, we surpass the prior SOTA with $20$% ($70$%) fewer training (inference) FLOPs. We trained various compute-efficient models, with our best achieving $74$% AutoAttack accuracy ($+3$% gain). However, our scaling laws also predict robustness slowly grows then plateaus at $90$%: dwarfing our new SOTA by scaling is impractical, and perfect robustness is impossible. To better understand this predicted limit, we carry out a small-scale human evaluation on the AutoAttack data that fools our top-performing model. Concerningly, we estimate that human performance also plateaus near $90$%, which we show to be attributable to $\ell_{\infty}$-constrained attacks' generation of invalid images not consistent with their original labels. Having characterized limiting roadblocks, we outline promising paths for future research., Comment: ICML 2024

Compressing high-capability Large Language Models (LLMs) has emerged as a favored strategy for resource-efficient inferences. While state-of-the-art (SoTA) compression methods boast impressive advancements in preserving benign task performance, the potential risks of compression in terms of safety and trustworthiness have been largely neglected. This study conducts the first, thorough evaluation of three (3) leading LLMs using five (5) SoTA compression techniques across eight (8) trustworthiness dimensions. Our experiments highlight the intricate interplay between compression and trustworthiness, revealing some interesting patterns. We find that quantization is currently a more effective approach than pruning in achieving efficiency and trustworthiness simultaneously. For instance, a 4-bit quantized model retains the trustworthiness of its original counterpart, but model pruning significantly degrades trustworthiness, even at 50% sparsity. Moreover, employing quantization within a moderate bit range could unexpectedly improve certain trustworthiness dimensions such as ethics and fairness. Conversely, extreme quantization to very low bit levels (3 bits) tends to reduce trustworthiness significantly. This increased risk cannot be uncovered by looking at benign performance alone, in turn, mandating comprehensive trustworthiness evaluation in practice. These findings culminate in practical recommendations for simultaneously achieving high utility, efficiency, and trustworthiness in LLMs. Code and models are available at https://decoding-comp-trust.github.io., Comment: Accepted to ICML'24

As Large Language Models (LLMs) are integrated into critical real-world applications, their strategic and logical reasoning abilities are increasingly crucial. This paper evaluates LLMs' reasoning abilities in competitive environments through game-theoretic tasks, e.g., board and card games that require pure logic and strategic reasoning to compete with opponents. We first propose GTBench, a language-driven environment composing 10 widely recognized tasks, across a comprehensive game taxonomy: complete versus incomplete information, dynamic versus static, and probabilistic versus deterministic scenarios. Then, we (1) Characterize the game-theoretic reasoning of LLMs; and (2) Perform LLM-vs.-LLM competitions as reasoning evaluation. We observe that (1) LLMs have distinct behaviors regarding various gaming scenarios; for example, LLMs fail in complete and deterministic games yet they are competitive in probabilistic gaming scenarios; (2) Most open-source LLMs, e.g., CodeLlama-34b-Instruct and Llama-2-70b-chat, are less competitive than commercial LLMs, e.g., GPT-4, in complex games, yet the recently released Llama-3-70b-Instruct makes up for this shortcoming. In addition, code-pretraining greatly benefits strategic reasoning, while advanced reasoning methods such as Chain-of-Thought (CoT) and Tree-of-Thought (ToT) do not always help. We further characterize the game-theoretic properties of LLMs, such as equilibrium and Pareto Efficiency in repeated games. Detailed error profiles are provided for a better understanding of LLMs' behavior. We hope our research provides standardized protocols and serves as a foundation to spur further explorations in the strategic reasoning of LLMs., Comment: 26 pages; the first two authors contributed equally; GTBench HF Leaderboard: https://huggingface.co/spaces/GTBench/GTBench

Large language models (LLMs), exemplified by ChatGPT, have gained considerable attention for their excellent natural language processing capabilities. Nonetheless, these LLMs present many challenges, particularly in the realm of trustworthiness. Therefore, ensuring the trustworthiness of LLMs emerges as an important topic. This paper introduces TrustLLM, a comprehensive study of trustworthiness in LLMs, including principles for different dimensions of trustworthiness, established benchmark, evaluation, and analysis of trustworthiness for mainstream LLMs, and discussion of open challenges and future directions. Specifically, we first propose a set of principles for trustworthy LLMs that span eight different dimensions. Based on these principles, we further establish a benchmark across six dimensions including truthfulness, safety, fairness, robustness, privacy, and machine ethics. We then present a study evaluating 16 mainstream LLMs in TrustLLM, consisting of over 30 datasets. Our findings firstly show that in general trustworthiness and utility (i.e., functional effectiveness) are positively related. Secondly, our observations reveal that proprietary LLMs generally outperform most open-source counterparts in terms of trustworthiness, raising concerns about the potential risks of widely accessible open-source LLMs. However, a few open-source LLMs come very close to proprietary ones. Thirdly, it is important to note that some LLMs may be overly calibrated towards exhibiting trustworthiness, to the extent that they compromise their utility by mistakenly treating benign prompts as harmful and consequently not responding. Finally, we emphasize the importance of ensuring transparency not only in the models themselves but also in the technologies that underpin trustworthiness. Knowing the specific trustworthy technologies that have been employed is crucial for analyzing their effectiveness., Comment: This work is still under work and we welcome your contribution

The last six years have witnessed significant progress in adversarially robust deep learning. As evidenced by the CIFAR-10 dataset category in RobustBench benchmark, the accuracy under $\ell_\infty$ adversarial perturbations improved from 44\% in \citet{Madry2018Towards} to 71\% in \citet{peng2023robust}. Although impressive, existing state-of-the-art is still far from satisfactory. It is further observed that best-performing models are often very large models adversarially trained by industrial labs with significant computational budgets. In this paper, we aim to understand: ``how much longer can computing power drive adversarial robustness advances?" To answer this question, we derive \emph{scaling laws for adversarial robustness} which can be extrapolated in the future to provide an estimate of how much cost we would need to pay to reach a desired level of robustness. We show that increasing the FLOPs needed for adversarial training does not bring as much advantage as it does for standard training in terms of performance improvements. Moreover, we find that some of the top-performing techniques are difficult to exactly reproduce, suggesting that they are not robust enough for minor changes in the training setup. Our analysis also uncovers potentially worthwhile directions to pursue in future research. Finally, we make our benchmarking framework (built on top of \texttt{timm}~\citep{rw2019timm}) publicly available to facilitate future analysis in efficient robust deep learning.

Bio-inspired Spiking Neural Networks (SNN) are now demonstrating comparable accuracy to intricate convolutional neural networks (CNN), all while delivering remarkable energy and latency efficiency when deployed on neuromorphic hardware. In particular, ANN-to-SNN conversion has recently gained significant traction in developing deep SNNs with close to state-of-the-art (SOTA) test accuracy on complex image recognition tasks. However, advanced ANN-to-SNN conversion approaches demonstrate that for lossless conversion, the number of SNN time steps must equal the number of quantization steps in the ANN activation function. Reducing the number of time steps significantly increases the conversion error. Moreover, the spiking activity of the SNN, which dominates the compute energy in neuromorphic chips, does not reduce proportionally with the number of time steps. To mitigate the accuracy concern, we propose a novel ANN-to-SNN conversion framework, that incurs an exponentially lower number of time steps compared to that required in the SOTA conversion approaches. Our framework modifies the SNN integrate-and-fire (IF) neuron model with identical complexity and shifts the bias term of each batch normalization (BN) layer in the trained ANN. To mitigate the spiking activity concern, we propose training the source ANN with a fine-grained L1 regularizer with surrogate gradients that encourages high spike sparsity in the converted SNN. Our proposed framework thus yields lossless SNNs with ultra-low latency, ultra-low compute energy, thanks to the ultra-low timesteps and high spike sparsity, and ultra-high test accuracy, for example, 73.30% with only 4 time steps on the ImageNet dataset., Comment: Under review

Spiking Neural Networks (SNNs), a novel brain-inspired algorithm, are garnering increased attention for their superior computation and energy efficiency over traditional artificial neural networks (ANNs). To facilitate deployment on memory-constrained devices, numerous studies have explored SNN pruning. However, these efforts are hindered by challenges such as scalability challenges in more complex architectures and accuracy degradation. Amidst these challenges, the Lottery Ticket Hypothesis (LTH) emerges as a promising pruning strategy. It posits that within dense neural networks, there exist winning tickets or subnetworks that are sparser but do not compromise performance. To explore a more structure-sparse and energy-saving model, we investigate the unique synergy of SNNs with LTH and design two novel spiking winning tickets to push the boundaries of sparsity within SNNs. Furthermore, we introduce an innovative algorithm capable of simultaneously identifying both weight and patch-level winning tickets, enabling the achievement of sparser structures without compromising on the final model's performance. Through comprehensive experiments on both RGB-based and event-based datasets, we demonstrate that our spiking lottery ticket achieves comparable or superior performance even when the model structure is extremely sparse.

Given a real-world dataset, data condensation (DC) aims to synthesize a small synthetic dataset that captures the knowledge of a natural dataset while being usable for training models with comparable accuracy. Recent works propose to enhance DC with data parameterization, which condenses data into very compact parameterized data containers instead of images. The intuition behind data parameterization is to encode shared features of images to avoid additional storage costs. In this paper, we recognize that images share common features in a hierarchical way due to the inherent hierarchical structure of the classification system, which is overlooked by current data parameterization methods. To better align DC with this hierarchical nature and encourage more efficient information sharing inside data containers, we propose a novel data parameterization architecture, Hierarchical Memory Network (HMN). HMN stores condensed data in a three-tier structure, representing the dataset-level, class-level, and instance-level features. Another helpful property of the hierarchical architecture is that HMN naturally ensures good independence among images despite achieving information sharing. This enables instance-level pruning for HMN to reduce redundant information, thereby further minimizing redundancy and enhancing performance. We evaluate HMN on five public datasets and show that our proposed method outperforms all baselines.

We show that language model finetuning can be improved, sometimes dramatically, with a simple augmentation. NEFTune adds noise to the embedding vectors during training. Standard finetuning of LLaMA-2-7B using Alpaca achieves 29.79% on AlpacaEval, which rises to 64.69% using noisy embeddings. NEFTune also improves over strong baselines on modern instruction datasets. Models trained with Evol-Instruct see a 10% improvement, with ShareGPT an 8% improvement, and with OpenPlatypus an 8% improvement. Even powerful models further refined with RLHF such as LLaMA-2-Chat benefit from additional training with NEFTune., Comment: 25 pages, Code is available on Github: https://github.com/neelsjain/NEFTune

Zeroth-order (ZO) optimization has become a popular technique for solving machine learning (ML) problems when first-order (FO) information is difficult or impossible to obtain. However, the scalability of ZO optimization remains an open problem: Its use has primarily been limited to relatively small-scale ML problems, such as sample-wise adversarial attack generation. To our best knowledge, no prior work has demonstrated the effectiveness of ZO optimization in training deep neural networks (DNNs) without a significant decrease in performance. To overcome this roadblock, we develop DeepZero, a principled ZO deep learning (DL) framework that can scale ZO optimization to DNN training from scratch through three primary innovations. First, we demonstrate the advantages of coordinatewise gradient estimation (CGE) over randomized vector-wise gradient estimation in training accuracy and computational efficiency. Second, we propose a sparsityinduced ZO training protocol that extends the model pruning methodology using only finite differences to explore and exploit the sparse DL prior in CGE. Third, we develop the methods of feature reuse and forward parallelization to advance the practical implementations of ZO training. Our extensive experiments show that DeepZero achieves state-of-the-art (SOTA) accuracy on ResNet-20 trained on CIFAR-10, approaching FO training performance for the first time. Furthermore, we show the practical utility of DeepZero in applications of certified adversarial defense and DL-based partial differential equation error correction, achieving 10-20% improvement over SOTA. We believe our results will inspire future research on scalable ZO optimization and contribute to advancing DL with black box. Codes are available at https://github.com/OPTML-Group/DeepZero., Comment: Accepted to ICLR'24. Codes are available at https://github.com/OPTML-Group/DeepZero

Recent advances in neural image compression (NIC) have produced models that are starting to outperform classic codecs. While this has led to growing excitement about using NIC in real-world applications, the successful adoption of any machine learning system in the wild requires it to generalize (and be robust) to unseen distribution shifts at deployment. Unfortunately, current research lacks comprehensive datasets and informative tools to evaluate and understand NIC performance in real-world settings. To bridge this crucial gap, first, this paper presents a comprehensive benchmark suite to evaluate the out-of-distribution (OOD) performance of image compression methods. Specifically, we provide CLIC-C and Kodak-C by introducing 15 corruptions to the popular CLIC and Kodak benchmarks. Next, we propose spectrally-inspired inspection tools to gain deeper insight into errors introduced by image compression methods as well as their OOD performance. We then carry out a detailed performance comparison of several classic codecs and NIC variants, revealing intriguing findings that challenge our current understanding of the strengths and limitations of NIC. Finally, we corroborate our empirical findings with theoretical analysis, providing an in-depth view of the OOD performance of NIC and its dependence on the spectral properties of the data. Our benchmarks, spectral inspection tools, and findings provide a crucial bridge to the real-world adoption of NIC. We hope that our work will propel future efforts in designing robust and generalizable NIC methods. Code and data will be made available at https://github.com/klieberman/ood_nic., Comment: NeurIPS 2023

Achieving high accuracy on data from domains unseen during training is a fundamental challenge in domain generalization (DG). While state-of-the-art DG classifiers have demonstrated impressive performance across various tasks, they have shown a bias towards domain-dependent information, such as image styles, rather than domain-invariant information, such as image content. This bias renders them unreliable for deployment in risk-sensitive scenarios such as autonomous driving where a misclassification could lead to catastrophic consequences. To enable risk-averse predictions from a DG classifier, we propose a novel inference procedure, Test-Time Neural Style Smoothing (TT-NSS), that uses a "style-smoothed" version of the DG classifier for prediction at test time. Specifically, the style-smoothed classifier classifies a test image as the most probable class predicted by the DG classifier on random re-stylizations of the test image. TT-NSS uses a neural style transfer module to stylize a test image on the fly, requires only black-box access to the DG classifier, and crucially, abstains when predictions of the DG classifier on the stylized test images lack consensus. Additionally, we propose a neural style smoothing (NSS) based training procedure that can be seamlessly integrated with existing DG methods. This procedure enhances prediction consistency, improving the performance of TT-NSS on non-abstained samples. Our empirical results demonstrate the effectiveness of TT-NSS and NSS at producing and improving risk-averse predictions on unseen domains from DG classifiers trained with SOTA training methods on various benchmark datasets and their variations.

Large Language Models (LLMs) show promising results in language generation and instruction following but frequently "hallucinate", making their outputs less reliable. Despite Uncertainty Quantification's (UQ) potential solutions, implementing it accurately within LLMs is challenging. Our research introduces a simple heuristic: not all tokens in auto-regressive LLM text equally represent the underlying meaning, as "linguistic redundancy" often allows a few keywords to convey the essence of long sentences. However, current methods underestimate this inequality when assessing uncertainty, causing tokens with limited semantics to be equally or excessively weighted in UQ. To correct this, we propose Shifting Attention to more Relevant (SAR) components at both token- and sentence-levels for better UQ. We conduct extensive experiments involving a range of popular "off-the-shelf" LLMs, such as Vicuna, WizardLM, and LLaMA-2-chat, with model sizes extending up to 33B parameters. We evaluate various free-form question-answering tasks, encompassing domains such as reading comprehension, science Q&A, and medical Q&A. Our experimental results, coupled with a comprehensive demographic analysis, demonstrate the superior performance of SAR. The code is available at https://github.com/jinhaoduan/SAR., Comment: To appear in ACL 2024

Deep neural networks (DNNs) are sensitive to adversarial examples, resulting in fragile and unreliable performance in the real world. Although adversarial training (AT) is currently one of the most effective methodologies to robustify DNNs, it is computationally very expensive (e.g., 5-10X costlier than standard training). To address this challenge, existing approaches focus on single-step AT, referred to as Fast AT, reducing the overhead of adversarial example generation. Unfortunately, these approaches are known to fail against stronger adversaries. To make AT computationally efficient without compromising robustness, this paper takes a different view of the efficient AT problem. Specifically, we propose to minimize redundancies at the data level by leveraging data pruning. Extensive experiments demonstrate that the data pruning based AT can achieve similar or superior robust (and clean) accuracy as its unpruned counterparts while being significantly faster. For instance, proposed strategies accelerate CIFAR-10 training up to 3.44X and CIFAR-100 training to 2.02X. Additionally, the data pruning methods can readily be reconciled with existing adversarial acceleration tricks to obtain the striking speed-ups of 5.66X and 5.12X on CIFAR-10, 3.67X and 3.07X on CIFAR-100 with TRADES and MART, respectively., Comment: The AAAI-23 Workshop on Artificial Intelligence Safety (SafeAI 2023)

Although deep learning has made great progress in recent years, the exploding economic and environmental costs of training neural networks are becoming unsustainable. To address this problem, there has been a great deal of research on *algorithmically-efficient deep learning*, which seeks to reduce training costs not at the hardware or implementation level, but through changes in the semantics of the training program. In this paper, we present a structured and comprehensive overview of the research in this field. First, we formalize the *algorithmic speedup* problem, then we use fundamental building blocks of algorithmically efficient training to develop a taxonomy. Our taxonomy highlights commonalities of seemingly disparate methods and reveals current research gaps. Next, we present evaluation best practices to enable comprehensive, fair, and reliable comparisons of speedup techniques. To further aid research and applications, we discuss common bottlenecks in the training pipeline (illustrated via experiments) and offer taxonomic mitigation strategies for them. Finally, we highlight some unsolved research challenges and present promising future directions., Comment: 77 pages

Recently, Diffenderfer and Kailkhura proposed a new paradigm for learning compact yet highly accurate binary neural networks simply by pruning and quantizing randomly weighted full precision neural networks. However, the accuracy of these multi-prize tickets (MPTs) is highly sensitive to the optimal prune ratio, which limits their applicability. Furthermore, the original implementation did not attain any training or inference speed benefits. In this report, we discuss several improvements to overcome these limitations. We show the benefit of the proposed techniques by performing experiments on CIFAR-10.

Improving the accuracy of deep neural networks (DNNs) on out-of-distribution (OOD) data is critical to an acceptance of deep learning (DL) in real world applications. It has been observed that accuracies on in-distribution (ID) versus OOD data follow a linear trend and models that outperform this baseline are exceptionally rare (and referred to as "effectively robust"). Recently, some promising approaches have been developed to improve OOD robustness: model pruning, data augmentation, and ensembling or zero-shot evaluating large pretrained models. However, there still is no clear understanding of the conditions on OOD data and model properties that are required to observe effective robustness. We approach this issue by conducting a comprehensive empirical study of diverse approaches that are known to impact OOD robustness on a broad range of natural and synthetic distribution shifts of CIFAR-10 and ImageNet. In particular, we view the "effective robustness puzzle" through a Fourier lens and ask how spectral properties of both models and OOD data influence the corresponding effective robustness. We find this Fourier lens offers some insight into why certain robust models, particularly those from the CLIP family, achieve OOD robustness. However, our analysis also makes clear that no known metric is consistently the best explanation (or even a strong explanation) of OOD robustness. Thus, to aid future research into the OOD puzzle, we address the gap in publicly-available models with effective robustness by introducing a set of pretrained models--RobustNets--with varying levels of OOD robustness.

Domain Generalization (DG) aims to learn models whose performance remains high on unseen domains encountered at test-time by using data from multiple related source domains. Many existing DG algorithms reduce the divergence between source distributions in a representation space to potentially align the unseen domain close to the sources. This is motivated by the analysis that explains generalization to unseen domains using distributional distance (such as the Wasserstein distance) to the sources. However, due to the openness of the DG objective, it is challenging to evaluate DG algorithms comprehensively using a few benchmark datasets. In particular, we demonstrate that the accuracy of the models trained with DG methods varies significantly across unseen domains, generated from popular benchmark datasets. This highlights that the performance of DG methods on a few benchmark datasets may not be representative of their performance on unseen domains in the wild. To overcome this roadblock, we propose a universal certification framework based on distributionally robust optimization (DRO) that can efficiently certify the worst-case performance of any DG method. This enables a data-independent evaluation of a DG method complementary to the empirical evaluations on benchmark datasets. Furthermore, we propose a training algorithm that can be used with any DG method to provably improve their certified performance. Our empirical evaluation demonstrates the effectiveness of our method at significantly improving the worst-case loss (i.e., reducing the risk of failure of these models in the wild) without incurring a significant performance drop on benchmark datasets.

To be successful in single source domain generalization, maximizing diversity of synthesized domains has emerged as one of the most effective strategies. Many of the recent successes have come from methods that pre-specify the types of diversity that a model is exposed to during training, so that it can ultimately generalize well to new domains. However, na\"ive diversity based augmentations do not work effectively for domain generalization either because they cannot model large domain shift, or because the span of transforms that are pre-specified do not cover the types of shift commonly occurring in domain generalization. To address this issue, we present a novel framework that uses adversarially learned transformations (ALT) using a neural network to model plausible, yet hard image transformations that fool the classifier. This network is randomly initialized for each batch and trained for a fixed number of steps to maximize classification error. Further, we enforce consistency between the classifier's predictions on the clean and transformed images. With extensive empirical analysis, we find that this new form of adversarial transformations achieve both objectives of diversity and hardness simultaneously, outperforming all existing techniques on competitive benchmarks for single source domain generalization. We also show that ALT can naturally work with existing diversity modules to produce highly distinct, and large transformations of the source domain leading to state-of-the-art performance., Comment: WACV 2023. Code: https://github.com/tejas-gokhale/ALT

Using deep learning (DL) to accelerate and/or improve scientific workflows can yield discoveries that are otherwise impossible. Unfortunately, DL models have yielded limited success in complex scientific domains due to large data requirements. In this work, we propose to overcome this issue by integrating the abundance of scientific knowledge sources (SKS) with the DL training process. Existing knowledge integration approaches are limited to using differentiable knowledge source to be compatible with first-order DL training paradigm. In contrast, our proposed approach treats knowledge source as a black-box in turn allowing to integrate virtually any knowledge source. To enable an end-to-end training of SKS-coupled-DL, we propose to use zeroth-order optimization (ZOO) based gradient-free training schemes, which is non-intrusive, i.e., does not require making any changes to the SKS. We evaluate the performance of our ZOO training scheme on two real-world material science applications. We show that proposed scheme is able to effectively integrate scientific knowledge with DL training and is able to outperform purely data-driven model for data-limited scientific applications. We also discuss some limitations of the proposed method and mention potentially worthwhile future directions.

One of the grand challenges of utilizing machine learning for the discovery of innovative new polymers lies in the difficulty of accurately representing the complex structures of polymeric materials. Although a wide array of hand-designed polymer representations have been explored, there has yet to be an ideal solution for how to capture the periodicity of polymer structures, and how to develop polymer descriptors without the need for human feature design. In this work, we tackle these problems through the development of our periodic polymer graph representation. Our pipeline for polymer property predictions is comprised of our polymer graph representation that naturally accounts for the periodicity of polymers, followed by a message-passing neural network (MPNN) that leverages the power of graph deep learning to automatically learn chemically-relevant polymer descriptors. Across a diverse dataset of 10 polymer properties, we find that this polymer graph representation consistently outperforms hand-designed representations with a 20% average reduction in prediction error. Our results illustrate how the incorporation of chemical intuition through directly encoding periodicity into our polymer graph representation leads to a considerable improvement in the accuracy and reliability of polymer property predictions. We also demonstrate how combining polymer graph representations with message-passing neural network architectures can automatically extract meaningful polymer features that are consistent with human intuition, while outperforming human-derived features. This work highlights the advancement in predictive capability that is possible if using chemical descriptors that are specifically optimized for capturing the unique chemical structure of polymers.

Many important machine learning applications involve regularized nonconvex bi-level optimization. However, the existing gradient-based bi-level optimization algorithms cannot handle nonconvex or nonsmooth regularizers, and they suffer from a high computation complexity in nonconvex bi-level optimization. In this work, we study a proximal gradient-type algorithm that adopts the approximate implicit differentiation (AID) scheme for nonconvex bi-level optimization with possibly nonconvex and nonsmooth regularizers. In particular, the algorithm applies the Nesterov's momentum to accelerate the computation of the implicit gradient involved in AID. We provide a comprehensive analysis of the global convergence properties of this algorithm through identifying its intrinsic potential function. In particular, we formally establish the convergence of the model parameters to a critical point of the bi-level problem, and obtain an improved computation complexity $\mathcal{O}(\kappa^{3.5}\epsilon^{-2})$ over the state-of-the-art result. Moreover, we analyze the asymptotic convergence rates of this algorithm under a class of local nonconvex geometries characterized by a {\L}ojasiewicz-type gradient inequality. Experiment on hyper-parameter optimization demonstrates the effectiveness of our algorithm., Comment: 20 pages, 1 figure, 1 table

The prediction accuracy of the deep neural networks (DNNs) after deployment at the edge can suffer with time due to shifts in the distribution of the new data. To improve robustness of DNNs, they must be able to update themselves to enhance their prediction accuracy. This adaptation at the resource-constrained edge is challenging as: (i) new labeled data may not be present; (ii) adaptation needs to be on device as connections to cloud may not be available; and (iii) the process must not only be fast but also memory- and energy-efficient. Recently, lightweight prediction-time unsupervised DNN adaptation techniques have been introduced that improve prediction accuracy of the models for noisy data by re-tuning the batch normalization (BN) parameters. This paper, for the first time, performs a comprehensive measurement study of such techniques to quantify their performance and energy on various edge devices as well as find bottlenecks and propose optimization opportunities. In particular, this study considers CIFAR-10-C image classification dataset with corruptions, three robust DNNs (ResNeXt, Wide-ResNet, ResNet-18), two BN adaptation algorithms (one that updates normalization statistics and the other that also optimizes transformation parameters), and three edge devices (FPGA, Raspberry-Pi, and Nvidia Xavier NX). We find that the approach that only updates the normalization parameters with Wide-ResNet, running on Xavier GPU, to be overall effective in terms of balancing multiple cost metrics. However, the adaptation overhead can still be significant (around 213 ms). The results strongly motivate the need for algorithm-hardware co-design for efficient on-device DNN adaptation., Comment: This paper was selected for poster presentation in International Symposium on Performance Analysis of Systems and Software (ISPASS), 2022

As reinforcement learning (RL) has achieved near human-level performance in a variety of tasks, its robustness has raised great attention. While a vast body of research has explored test-time (evasion) attacks in RL and corresponding defenses, its robustness against training-time (poisoning) attacks remains largely unanswered. In this work, we focus on certifying the robustness of offline RL in the presence of poisoning attacks, where a subset of training trajectories could be arbitrarily manipulated. We propose the first certification framework, COPA, to certify the number of poisoning trajectories that can be tolerated regarding different certification criteria. Given the complex structure of RL, we propose two certification criteria: per-state action stability and cumulative reward bound. To further improve the certification, we propose new partition and aggregation protocols to train robust policies. We further prove that some of the proposed certification methods are theoretically tight and some are NP-Complete problems. We leverage COPA to certify three RL environments trained with different algorithms and conclude: (1) The proposed robust aggregation protocols such as temporal aggregation can significantly improve the certifications; (2) Our certification for both per-state action stability and cumulative reward bound are efficient and tight; (3) The certification for different training algorithms and environments are different, implying their intrinsic robustness properties. All experimental results are available at https://copa-leaderboard.github.io., Comment: Published as a conference paper at ICLR 2022

Deep neural networks on 3D point cloud data have been widely used in the real world, especially in safety-critical applications. However, their robustness against corruptions is less studied. In this paper, we present ModelNet40-C, the first comprehensive benchmark on 3D point cloud corruption robustness, consisting of 15 common and realistic corruptions. Our evaluation shows a significant gap between the performances on ModelNet40 and ModelNet40-C for state-of-the-art (SOTA) models. To reduce the gap, we propose a simple but effective method by combining PointCutMix-R and TENT after evaluating a wide range of augmentation and test-time adaptation strategies. We identify a number of critical insights for future studies on corruption robustness in point cloud recognition. For instance, we unveil that Transformer-based architectures with proper training recipes achieve the strongest robustness. We hope our in-depth analysis will motivate the development of robust training strategies or architecture designs in the 3D point cloud domain. Our codebase and dataset are included in https://github.com/jiachens/ModelNet40-C, Comment: Codebase and dataset are included in https://github.com/jiachens/ModelNet40-C

Certified robustness guarantee gauges a model's robustness to test-time attacks and can assess the model's readiness for deployment in the real world. In this work, we critically examine how the adversarial robustness guarantees from randomized smoothing-based certification methods change when state-of-the-art certifiably robust models encounter out-of-distribution (OOD) data. Our analysis demonstrates a previously unknown vulnerability of these models to low-frequency OOD data such as weather-related corruptions, rendering these models unfit for deployment in the wild. To alleviate this issue, we propose a novel data augmentation scheme, FourierMix, that produces augmentations to improve the spectral coverage of the training data. Furthermore, we propose a new regularizer that encourages consistent predictions on noise perturbations of the augmented data to improve the quality of the smoothed models. We find that FourierMix augmentations help eliminate the spectral bias of certifiably robust models enabling them to achieve significantly better robustness guarantees on a range of OOD benchmarks. Our evaluation also uncovers the inability of current OOD benchmarks at highlighting the spectral biases of the models. To this end, we propose a comprehensive benchmarking suite that contains corruptions from different regions in the spectral domain. Evaluation of models trained with popular augmentation methods on the proposed suite highlights their spectral biases and establishes the superiority of FourierMix trained models at achieving better-certified robustness guarantees under OOD shifts over the entire frequency spectrum., Comment: 21 pages, 15 figures, and 9 tables

Recent studies show that deep neural networks (DNN) are vulnerable to adversarial examples, which aim to mislead DNNs by adding perturbations with small magnitude. To defend against such attacks, both empirical and theoretical defense approaches have been extensively studied for a single ML model. In this work, we aim to analyze and provide the certified robustness for ensemble ML models, together with the sufficient and necessary conditions of robustness for different ensemble protocols. Although ensemble models are shown more robust than a single model empirically; surprisingly, we find that in terms of the certified robustness the standard ensemble models only achieve marginal improvement compared to a single model. Thus, to explore the conditions that guarantee to provide certifiably robust ensemble ML models, we first prove that diversified gradient and large confidence margin are sufficient and necessary conditions for certifiably robust ensemble models under the model-smoothness assumption. We then provide the bounded model-smoothness analysis based on the proposed Ensemble-before-Smoothing strategy. We also prove that an ensemble model can always achieve higher certified robustness than a single base model under mild conditions. Inspired by the theoretical findings, we propose the lightweight Diversity Regularized Training (DRT) to train certifiably robust ensemble ML models. Extensive experiments show that our DRT enhanced ensembles can consistently achieve higher certified robustness than existing single and ensemble ML models, demonstrating the state-of-the-art certified L2-robustness on MNIST, CIFAR-10, and ImageNet datasets., Comment: ICLR 2022. 51 pages, 10 pages for main text. Forum and code: https://openreview.net/forum?id=tUa4REjGjTf

Unsupervised domain adaptation (UDA) enables cross-domain learning without target domain labels by transferring knowledge from a labeled source domain whose distribution differs from that of the target. However, UDA is not always successful and several accounts of `negative transfer' have been reported in the literature. In this work, we prove a simple lower bound on the target domain error that complements the existing upper bound. Our bound shows the insufficiency of minimizing source domain error and marginal distribution mismatch for a guaranteed reduction in the target domain error, due to the possible increase of induced labeling function mismatch. This insufficiency is further illustrated through simple distributions for which the same UDA approach succeeds, fails, and may succeed or fail with an equal chance. Motivated from this, we propose novel data poisoning attacks to fool UDA methods into learning representations that produce large target domain errors. We evaluate the effect of these attacks on popular UDA methods using benchmark datasets where they have been previously shown to be successful. Our results show that poisoning can significantly decrease the target domain accuracy, dropping it to almost 0% in some cases, with the addition of only 10% poisoned data in the source domain. The failure of these UDA methods demonstrates their limitations at guaranteeing cross-domain generalization consistent with our lower bound. Thus, evaluating UDA methods in adversarial settings such as data poisoning provides a better sense of their robustness to data distributions unfavorable for UDA., Comment: Neurips 2021

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., Comment: 4 pages, 3 figures, ICML Workshop on Theoretic Foundation, Criticism, and Application Trend of Explainable AI

Successful adoption of deep learning (DL) in the wild requires models to be: (1) compact, (2) accurate, and (3) robust to distributional shifts. Unfortunately, efforts towards simultaneously meeting these requirements have mostly been unsuccessful. This raises an important question: Is the inability to create Compact, Accurate, and Robust Deep neural networks (CARDs) fundamental? To answer this question, we perform a large-scale analysis of popular model compression techniques which uncovers several intriguing patterns. Notably, in contrast to traditional pruning approaches (e.g., fine tuning and gradual magnitude pruning), we find that "lottery ticket-style" approaches can surprisingly be used to produce CARDs, including binary-weight CARDs. Specifically, we are able to create extremely compact CARDs that, compared to their larger counterparts, have similar test accuracy and matching (or better) robustness -- simply by pruning and (optionally) quantizing. Leveraging the compactness of CARDs, we develop a simple domain-adaptive test-time ensembling approach (CARD-Decks) that uses a gating module to dynamically select appropriate CARDs from the CARD-Deck based on their spectral-similarity with test samples. The proposed approach builds a "winning hand'' of CARDs that establishes a new state-of-the-art (on RobustBench) on CIFAR-10-C accuracies (i.e., 96.8% standard and 92.75% robust) and CIFAR-100-C accuracies (80.6% standard and 71.3% robust) with better memory usage than non-compressed baselines (pretrained CARDs and CARD-Decks available at https://github.com/RobustBench/robustbench). Finally, we provide theoretical support for our empirical findings.

To tackle the susceptibility of deep neural networks to examples, the adversarial training has been proposed which provides a notion of robust through an inner maximization problem presenting the first-order embedded within the outer minimization of the training loss. To generalize the adversarial robustness over different perturbation types, the adversarial training method has been augmented with the improved inner maximization presenting a union of multiple perturbations e.g., various $\ell_p$ norm-bounded perturbations., Comment: This paper is a seminar and dicussing paper, which will not be published and printed anywhere. And it will be keep updating

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., Comment: 9 pages, 12 figures

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.

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.

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., Comment: AAAI 2021. Camera Ready version + Appendix

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., Comment: CVPR 2021

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.

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., Comment: 10 pages, 6 figures

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

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.