Rushil Anirudh

Jayaraman J. Thiagarajan, Rushil Anirudh, Vivek Narayanaswamy et al.

We are interested in estimating the uncertainties of deep neural networks, which play an important role in many scientific and engineering problems. In this paper, we present a striking new finding that an ensemble of neural networks with the same weight initialization, trained on datasets that are shifted by a constant bias gives rise to slightly inconsistent trained models, where the differences in predictions are a strong indicator of epistemic uncertainties. Using the neural tangent kernel (NTK), we demonstrate that this phenomena occurs in part because the NTK is not shift-invariant. Since this is achieved via a trivial input transformation, we show that this behavior can therefore be approximated by training a single neural network -- using a technique that we call $Δ-$UQ -- that estimates uncertainty around prediction by marginalizing out the effect of the biases during inference. We show that $Δ-$UQ's uncertainty estimates are superior to many of the current methods on a variety of benchmarks -- outlier rejection, calibration under distribution shift, and sequential design optimization of black box functions. Code for $Δ-$UQ can be accessed at https://github.com/LLNL/DeltaUQ

Rushil Anirudh, Jayaraman J. Thiagarajan

Our goal in this paper is to exploit heteroscedastic temperature scaling as a calibration strategy for out of distribution (OOD) detection. Heteroscedasticity here refers to the fact that the optimal temperature parameter for each sample can be different, as opposed to conventional approaches that use the same value for the entire distribution. To enable this, we propose a new training strategy called anchoring that can estimate appropriate temperature values for each sample, leading to state-of-the-art OOD detection performance across several benchmarks. Using NTK theory, we show that this temperature function estimate is closely linked to the epistemic uncertainty of the classifier, which explains its behavior. In contrast to some of the best-performing OOD detection approaches, our method does not require exposure to additional outlier datasets, custom calibration objectives, or model ensembling. Through empirical studies with different OOD detection settings -- far OOD, near OOD, and semantically coherent OOD - we establish a highly effective OOD detection approach. Code to reproduce our results is available at github.com/LLNL/AMP

Jiaming Liu, Rushil Anirudh, Jayaraman J. Thiagarajan et al.

Limited-Angle Computed Tomography (LACT) is a non-destructive evaluation technique used in a variety of applications ranging from security to medicine. The limited angle coverage in LACT is often a dominant source of severe artifacts in the reconstructed images, making it a challenging inverse problem. We present DOLCE, a new deep model-based framework for LACT that uses a conditional diffusion model as an image prior. Diffusion models are a recent class of deep generative models that are relatively easy to train due to their implementation as image denoisers. DOLCE can form high-quality images from severely under-sampled data by integrating data-consistency updates with the sampling updates of a diffusion model, which is conditioned on the transformed limited-angle data. We show through extensive experimentation on several challenging real LACT datasets that, the same pre-trained DOLCE model achieves the SOTA performance on drastically different types of images. Additionally, we show that, unlike standard LACT reconstruction methods, DOLCE naturally enables the quantification of the reconstruction uncertainty by generating multiple samples consistent with the measured data.

Tejas Gokhale, Rushil Anirudh, Jayaraman J. Thiagarajan et al.

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, naïve 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.

Matthew L. Olson, Shusen Liu, Rushil Anirudh et al.

Generative Adversarial Networks (GANs) are notoriously difficult to train especially for complex distributions and with limited data. This has driven the need for tools to audit trained networks in human intelligible format, for example, to identify biases or ensure fairness. Existing GAN audit tools are restricted to coarse-grained, model-data comparisons based on summary statistics such as FID or recall. In this paper, we propose an alternative approach that compares a newly developed GAN against a prior baseline. To this end, we introduce Cross-GAN Auditing (xGA) that, given an established "reference" GAN and a newly proposed "client" GAN, jointly identifies intelligible attributes that are either common across both GANs, novel to the client GAN, or missing from the client GAN. This provides both users and model developers an intuitive assessment of similarity and differences between GANs. We introduce novel metrics to evaluate attribute-based GAN auditing approaches and use these metrics to demonstrate quantitatively that xGA outperforms baseline approaches. We also include qualitative results that illustrate the common, novel and missing attributes identified by xGA from GANs trained on a variety of image datasets.

Puja Trivedi, Mark Heimann, Rushil Anirudh et al.

Safe deployment of graph neural networks (GNNs) under distribution shift requires models to provide accurate confidence indicators (CI). However, while it is well-known in computer vision that CI quality diminishes under distribution shift, this behavior remains understudied for GNNs. Hence, we begin with a case study on CI calibration under controlled structural and feature distribution shifts and demonstrate that increased expressivity or model size do not always lead to improved CI performance. Consequently, we instead advocate for the use of epistemic uncertainty quantification (UQ) methods to modulate CIs. To this end, we propose G-$Δ$UQ, a new single model UQ method that extends the recently proposed stochastic centering framework to support structured data and partial stochasticity. Evaluated across covariate, concept, and graph size shifts, G-$Δ$UQ not only outperforms several popular UQ methods in obtaining calibrated CIs, but also outperforms alternatives when CIs are used for generalization gap prediction or OOD detection. Overall, our work not only introduces a new, flexible GNN UQ method, but also provides novel insights into GNN CIs on safety-critical tasks.

Rakshith Subramanyam, T. S. Jayram, Rushil Anirudh et al.

In this paper, we explore the potential of Vision-Language Models (VLMs), specifically CLIP, in predicting visual object relationships, which involves interpreting visual features from images into language-based relations. Current state-of-the-art methods use complex graphical models that utilize language cues and visual features to address this challenge. We hypothesize that the strong language priors in CLIP embeddings can simplify these graphical models paving for a simpler approach. We adopt the UVTransE relation prediction framework, which learns the relation as a translational embedding with subject, object, and union box embeddings from a scene. We systematically explore the design of CLIP-based subject, object, and union-box representations within the UVTransE framework and propose CREPE (CLIP Representation Enhanced Predicate Estimation). CREPE utilizes text-based representations for all three bounding boxes and introduces a novel contrastive training strategy to automatically infer the text prompt for union-box. Our approach achieves state-of-the-art performance in predicate estimation, mR@5 27.79, and mR@20 31.95 on the Visual Genome benchmark, achieving a 15.3\% gain in performance over recent state-of-the-art at mR@20. This work demonstrates CLIP's effectiveness in object relation prediction and encourages further research on VLMs in this challenging domain.

Rakshith Subramanyam, Mark Heimann, Jayram Thathachar et al.

Model agnostic meta-learning algorithms aim to infer priors from several observed tasks that can then be used to adapt to a new task with few examples. Given the inherent diversity of tasks arising in existing benchmarks, recent methods use separate, learnable structure, such as hierarchies or graphs, for enabling task-specific adaptation of the prior. While these approaches have produced significantly better meta learners, our goal is to improve their performance when the heterogeneous task distribution contains challenging distribution shifts and semantic disparities. To this end, we introduce CAML (Contrastive Knowledge-Augmented Meta Learning), a novel approach for knowledge-enhanced few-shot learning that evolves a knowledge graph to effectively encode historical experience, and employs a contrastive distillation strategy to leverage the encoded knowledge for task-aware modulation of the base learner. Using standard benchmarks, we evaluate the performance of CAML in different few-shot learning scenarios. In addition to the standard few-shot task adaptation, we also consider the more challenging multi-domain task adaptation and few-shot dataset generalization settings in our empirical studies. Our results shows that CAML consistently outperforms best known approaches and achieves improved generalization.

Vivek Narayanaswamy, Yamen Mubarka, Rushil Anirudh et al.

We focus on the problem of producing well-calibrated out-of-distribution (OOD) detectors, in order to enable safe deployment of medical image classifiers. Motivated by the difficulty of curating suitable calibration datasets, synthetic augmentations have become highly prevalent for inlier/outlier specification. While there have been rapid advances in data augmentation techniques, this paper makes a striking finding that the space in which the inliers and outliers are synthesized, in addition to the type of augmentation, plays a critical role in calibrating OOD detectors. Using the popular energy-based OOD detection framework, we find that the optimal protocol is to synthesize latent-space inliers along with diverse pixel-space outliers. Based on empirical studies with multiple medical imaging benchmarks, we demonstrate that our approach consistently leads to superior OOD detection ($15\% - 35\%$ in AUROC) over the state-of-the-art in a variety of open-set recognition settings.

Yuzhe Lu, Shusen Liu, Jayaraman J. Thiagarajan et al.

We present a fully automated framework for building object detectors on satellite imagery without requiring any human annotation or intervention. We achieve this by leveraging the combined power of modern generative models (e.g., StyleGAN) and recent advances in multi-modal learning (e.g., CLIP). While deep generative models effectively encode the key semantics pertinent to a data distribution, this information is not immediately accessible for downstream tasks, such as object detection. In this work, we exploit CLIP's ability to associate image features with text descriptions to identify neurons in the generator network, which are subsequently used to build detectors on-the-fly.

Jayaraman J. Thiagarajan, Vivek Narayanaswamy, Puja Trivedi et al.

Safe deployment of AI models requires proactive detection of failures to prevent costly errors. To this end, we study the important problem of detecting failures in deep regression models. Existing approaches rely on epistemic uncertainty estimates or inconsistency w.r.t the training data to identify failure. Interestingly, we find that while uncertainties are necessary they are insufficient to accurately characterize failure in practice. Hence, we introduce PAGER (Principled Analysis of Generalization Errors in Regressors), a framework to systematically detect and characterize failures in deep regressors. Built upon the principle of anchored training in deep models, PAGER unifies both epistemic uncertainty and complementary manifold non-conformity scores to accurately organize samples into different risk regimes.

Rushil Anirudh, Jayaraman J. Thiagarajan, Peer-Timo Bremer et al.

Neural networks have become very popular in surrogate modeling because of their ability to characterize arbitrary, high dimensional functions in a data driven fashion. This paper advocates for the training of surrogates that are consistent with the physical manifold -- i.e., predictions are always physically meaningful, and are cyclically consistent -- i.e., when the predictions of the surrogate, when passed through an independently trained inverse model give back the original input parameters. We find that these two consistencies lead to surrogates that are superior in terms of predictive performance, more resilient to sampling artifacts, and tend to be more data efficient. Using Inertial Confinement Fusion (ICF) as a test bed problem, we model a 1D semi-analytic numerical simulator and demonstrate the effectiveness of our approach. Code and data are available at https://github.com/rushilanirudh/macc/

Puja Trivedi, Mark Heimann, Rushil Anirudh et al.

While graph neural networks (GNNs) are widely used for node and graph representation learning tasks, the reliability of GNN uncertainty estimates under distribution shifts remains relatively under-explored. Indeed, while post-hoc calibration strategies can be used to improve in-distribution calibration, they need not also improve calibration under distribution shift. However, techniques which produce GNNs with better intrinsic uncertainty estimates are particularly valuable, as they can always be combined with post-hoc strategies later. Therefore, in this work, we propose G-$Δ$UQ, a novel training framework designed to improve intrinsic GNN uncertainty estimates. Our framework adapts the principle of stochastic data centering to graph data through novel graph anchoring strategies, and is able to support partially stochastic GNNs. While, the prevalent wisdom is that fully stochastic networks are necessary to obtain reliable estimates, we find that the functional diversity induced by our anchoring strategies when sampling hypotheses renders this unnecessary and allows us to support G-$Δ$UQ on pretrained models. Indeed, through extensive evaluation under covariate, concept and graph size shifts, we show that G-$Δ$UQ leads to better calibrated GNNs for node and graph classification. Further, it also improves performance on the uncertainty-based tasks of out-of-distribution detection and generalization gap estimation. Overall, our work provides insights into uncertainty estimation for GNNs, and demonstrates the utility of G-$Δ$UQ in obtaining reliable estimates.

Joshua Feinglass, Jayaraman J. Thiagarajan, Rushil Anirudh et al.

Current approaches in Generalized Zero-Shot Learning (GZSL) are built upon base models which consider only a single class attribute vector representation over the entire image. This is an oversimplification of the process of novel category recognition, where different regions of the image may have properties from different seen classes and thus have different predominant attributes. With this in mind, we take a fundamentally different approach: a pre-trained Vision-Language detector (VINVL) sensitive to attribute information is employed to efficiently obtain region features. A learned function maps the region features to region-specific attribute attention used to construct class part prototypes. We conduct experiments on a popular GZSL benchmark consisting of the CUB, SUN, and AWA2 datasets where our proposed Part Prototype Network (PPN) achieves promising results when compared with other popular base models. Corresponding ablation studies and analysis show that our approach is highly practical and has a distinct advantage over global attribute attention when localized proposals are available.

Matthew L. Olson, Shusen Liu, Jayaraman J. Thiagarajan et al.

Recent advances in machine learning, specifically transformer architecture, have led to significant advancements in commercial domains. These powerful models have demonstrated superior capability to learn complex relationships and often generalize better to new data and problems. This paper presents a novel transformer-powered approach for enhancing prediction accuracy in multi-modal output scenarios, where sparse experimental data is supplemented with simulation data. The proposed approach integrates transformer-based architecture with a novel graph-based hyper-parameter optimization technique. The resulting system not only effectively reduces simulation bias, but also achieves superior prediction accuracy compared to the prior method. We demonstrate the efficacy of our approach on inertial confinement fusion experiments, where only 10 shots of real-world data are available, as well as synthetic versions of these experiments.

Vivek Narayanaswamy, Kowshik Thopalli, Rushil Anirudh et al.

Anchoring is a recent, architecture-agnostic principle for training deep neural networks that has been shown to significantly improve uncertainty estimation, calibration, and extrapolation capabilities. In this paper, we systematically explore anchoring as a general protocol for training vision models, providing fundamental insights into its training and inference processes and their implications for generalization and safety. Despite its promise, we identify a critical problem in anchored training that can lead to an increased risk of learning undesirable shortcuts, thereby limiting its generalization capabilities. To address this, we introduce a new anchored training protocol that employs a simple regularizer to mitigate this issue and significantly enhances generalization. We empirically evaluate our proposed approach across datasets and architectures of varying scales and complexities, demonstrating substantial performance gains in generalization and safety metrics compared to the standard training protocol.

Kowshik Thopalli, Jayaraman J Thiagarajan, Rushil Anirudh et al.

Unsupervised domain adaptation (UDA) aims to transfer and adapt knowledge from a labeled source domain to an unlabeled target domain. Traditionally, subspace-based methods form an important class of solutions to this problem. Despite their mathematical elegance and tractability, these methods are often found to be ineffective at producing domain-invariant features with complex, real-world datasets. Motivated by the recent advances in representation learning with deep networks, this paper revisits the use of subspace alignment for UDA and proposes a novel adaptation algorithm that consistently leads to improved generalization. In contrast to existing adversarial training-based DA methods, our approach isolates feature learning and distribution alignment steps, and utilizes a primary-auxiliary optimization strategy to effectively balance the objectives of domain invariance and model fidelity. While providing a significant reduction in target data and computational requirements, our subspace-based DA performs competitively and sometimes even outperforms state-of-the-art approaches on several standard UDA benchmarks. Furthermore, subspace alignment leads to intrinsically well-regularized models that demonstrate strong generalization even in the challenging partial DA setting. Finally, the design of our UDA framework inherently supports progressive adaptation to new target domains at test-time, without requiring retraining of the model from scratch. In summary, powered by powerful feature learners and an effective optimization strategy, we establish subspace-based DA as a highly effective approach for visual recognition.

Ankita Shukla, Rushil Anirudh, Eugene Kur et al.

In this paper, we develop a Wasserstein autoencoder (WAE) with a hyperspherical prior for multimodal data in the application of inertial confinement fusion. Unlike a typical hyperspherical generative model that requires computationally inefficient sampling from distributions like the von Mis Fisher, we sample from a normal distribution followed by a projection layer before the generator. Finally, to determine the validity of the generated samples, we exploit a known relationship between the modalities in the dataset as a scientific constraint, and study different properties of the proposed model.

Rushil Anirudh, Jayaraman J. Thiagarajan

We present $Δ$-UQ -- a novel, general-purpose uncertainty estimator using the concept of anchoring in predictive models. Anchoring works by first transforming the input into a tuple consisting of an anchor point drawn from a prior distribution, and a combination of the input sample with the anchor using a pretext encoding scheme. This encoding is such that the original input can be perfectly recovered from the tuple -- regardless of the choice of the anchor. Therefore, any predictive model should be able to predict the target response from the tuple alone (since it implicitly represents the input). Moreover, by varying the anchors for a fixed sample, we can estimate uncertainty in the prediction even using only a single predictive model. We find this uncertainty is deeply connected to improper sampling of the input data, and inherent noise, enabling us to estimate the total uncertainty in any system. With extensive empirical studies on a variety of use-cases, we demonstrate that $Δ$-UQ outperforms several competitive baselines. Specifically, we study model fitting, sequential model optimization, model based inversion in the regression setting and out of distribution detection, & calibration under distribution shifts for classification.

Bogdan Kustowski, Jim A. Gaffney, Brian K. Spears et al.

Many problems in science and engineering require making predictions based on few observations. To build a robust predictive model, these sparse data may need to be augmented with simulated data, especially when the design space is multi-dimensional. Simulations, however, often suffer from an inherent bias. Estimation of this bias may be poorly constrained not only because of data sparsity, but also because traditional predictive models fit only one type of observed outputs, such as scalars or images, instead of all available output data modalities, which might have been acquired and simulated at great cost. To break this limitation and open up the path for multi-modal calibration, we propose to combine a novel, transfer learning technique for suppressing the bias with recent developments in deep learning, which allow building predictive models with multi-modal outputs. First, we train an initial neural network model on simulated data to learn important correlations between different output modalities and between simulation inputs and outputs. Then, the model is partially retrained, or transfer learned, to fit the experiments; a method that has never been implemented in this type of architecture. Using fewer than 10 inertial confinement fusion experiments for training, transfer learning systematically improves the simulation predictions while a simple output calibration, which we design as a baseline, makes the predictions worse. We also offer extensive cross-validation with real and carefully designed synthetic data. The method described in this paper can be applied to a wide range of problems that require transferring knowledge from simulations to the domain of experiments.

Suhas Lohit, Rushil Anirudh, Pavan Turaga

Motion capture (mocap) and time-of-flight based sensing of human actions are becoming increasingly popular modalities to perform robust activity analysis. Applications range from action recognition to quantifying movement quality for health applications. While marker-less motion capture has made great progress, in critical applications such as healthcare, marker-based systems, especially active markers, are still considered gold-standard. However, there are several practical challenges in both modalities such as visibility, tracking errors, and simply the need to keep marker setup convenient wherein movements are recorded with a reduced marker-set. This implies that certain joint locations will not even be marked-up, making downstream analysis of full body movement challenging. To address this gap, we first pose the problem of reconstructing the unmarked joint data as an ill-posed linear inverse problem. We recover missing joints for a given action by projecting it onto the manifold of human actions, this is achieved by optimizing the latent space representation of a deep autoencoder. Experiments on both mocap and Kinect datasets clearly demonstrate that the proposed method performs very well in recovering semantics of the actions and dynamics of missing joints. We will release all the code and models publicly.

Tejas Gokhale, Rushil Anirudh, Bhavya Kailkhura et al.

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.

Gemma J. Anderson, Jim A. Gaffney, Brian K. Spears et al.

Large-scale numerical simulations are used across many scientific disciplines to facilitate experimental development and provide insights into underlying physical processes, but they come with a significant computational cost. Deep neural networks (DNNs) can serve as highly-accurate surrogate models, with the capacity to handle diverse datatypes, offering tremendous speed-ups for prediction and many other downstream tasks. An important use-case for these surrogates is the comparison between simulations and experiments; prediction uncertainty estimates are crucial for making such comparisons meaningful, yet standard DNNs do not provide them. In this work we define the fundamental requirements for a DNN to be useful for scientific applications, and demonstrate a general variational inference approach to equip predictions of scalar and image data from a DNN surrogate model trained on inertial confinement fusion simulations with calibrated Bayesian uncertainties. Critically, these uncertainties are interpretable, meaningful and preserve physics-correlations in the predicted quantities.

Jayaraman J. Thiagarajan, Peer-Timo Bremer, Rushil Anirudh et al.

A crucial aspect of managing a public health crisis is to effectively balance prevention and mitigation strategies, while taking their socio-economic impact into account. In particular, determining the influence of different non-pharmaceutical interventions (NPIs) on the effective use of public resources is an important problem, given the uncertainties on when a vaccine will be made available. In this paper, we propose a new approach for obtaining optimal policy recommendations based on epidemiological models, which can characterize the disease progression under different interventions, and a look-ahead reward optimization strategy to choose the suitable NPI at different stages of an epidemic. Given the time delay inherent in any epidemiological model and the exponential nature especially of an unmanaged epidemic, we find that such a look-ahead strategy infers non-trivial policies that adhere well to the constraints specified. Using two different epidemiological models, namely SEIR and EpiCast, we evaluate the proposed algorithm to determine the optimal NPI policy, under a constraint on the number of daily new cases and the primary reward being the absence of restrictions.

Rushil Anirudh, Jayaraman J. Thiagarajan, Peer-Timo Bremer et al.

Calibrating complex epidemiological models to observed data is a crucial step to provide both insights into the current disease dynamics, i.e.\ by estimating a reproductive number, as well as to provide reliable forecasts and scenario explorations. Here we present a new approach to calibrate an agent-based model -- EpiCast -- using a large set of simulation ensembles for different major metropolitan areas of the United States. In particular, we propose: a new neural network based surrogate model able to simultaneously emulate all different locations; and a novel posterior estimation that provides not only more accurate posterior estimates of all parameters but enables the joint fitting of global parameters across regions.

Jayaraman J. Thiagarajan, Vivek Narayanaswamy, Rushil Anirudh et al.

With increasing reliance on the outcomes of black-box models in critical applications, post-hoc explainability tools that do not require access to the model internals are often used to enable humans understand and trust these models. In particular, we focus on the class of methods that can reveal the influence of input features on the predicted outputs. Despite their wide-spread adoption, existing methods are known to suffer from one or more of the following challenges: computational complexities, large uncertainties and most importantly, inability to handle real-world domain shifts. In this paper, we propose PRoFILE, a novel feature importance estimation method that addresses all these challenges. Through the use of a loss estimator jointly trained with the predictive model and a causal objective, PRoFILE can accurately estimate the feature importance scores even under complex distribution shifts, without any additional re-training. To this end, we also develop learning strategies for training the loss estimator, namely contrastive and dropout calibration, and find that it can effectively detect distribution shifts. Using empirical studies on several benchmark image and non-image data, we show significant improvements over state-of-the-art approaches, both in terms of fidelity and robustness.

Rushil Anirudh, Suhas Lohit, Pavan Turaga

In this paper, we propose the generative patch prior (GPP) that defines a generative prior for compressive image recovery, based on patch-manifold models. Unlike learned, image-level priors that are restricted to the range space of a pre-trained generator, GPP can recover a wide variety of natural images using a pre-trained patch generator. Additionally, GPP retains the benefits of generative priors like high reconstruction quality at extremely low sensing rates, while also being much more generally applicable. We show that GPP outperforms several unsupervised and supervised techniques on three different sensing models -- linear compressive sensing with known, and unknown calibration settings, and the non-linear phase retrieval problem. Finally, we propose an alternating optimization strategy using GPP for joint calibration-and-reconstruction which performs favorably against several baselines on a real world, un-calibrated compressive sensing dataset.

Vivek Narayanaswamy, Jayaraman J. Thiagarajan, Rushil Anirudh et al.

State-of-the-art under-determined audio source separation systems rely on supervised end-end training of carefully tailored neural network architectures operating either in the time or the spectral domain. However, these methods are severely challenged in terms of requiring access to expensive source level labeled data and being specific to a given set of sources and the mixing process, which demands complete re-training when those assumptions change. This strongly emphasizes the need for unsupervised methods that can leverage the recent advances in data-driven modeling, and compensate for the lack of labeled data through meaningful priors. To this end, we propose a novel approach for audio source separation based on generative priors trained on individual sources. Through the use of projected gradient descent optimization, our approach simultaneously searches in the source-specific latent spaces to effectively recover the constituent sources. Though the generative priors can be defined in the time domain directly, e.g. WaveGAN, we find that using spectral domain loss functions for our optimization leads to good-quality source estimates. Our empirical studies on standard spoken digit and instrument datasets clearly demonstrate the effectiveness of our approach over classical as well as state-of-the-art unsupervised baselines.

Jayaraman J. Thiagarajan, Bindya Venkatesh, Rushil Anirudh et al.

Predictive models that accurately emulate complex scientific processes can achieve exponential speed-ups over numerical simulators or experiments, and at the same time provide surrogates for improving the subsequent analysis. Consequently, there is a recent surge in utilizing modern machine learning (ML) methods, such as deep neural networks, to build data-driven emulators. While the majority of existing efforts has focused on tailoring off-the-shelf ML solutions to better suit the scientific problem at hand, we study an often overlooked, yet important, problem of choosing loss functions to measure the discrepancy between observed data and the predictions from a model. Due to lack of better priors on the expected residual structure, in practice, simple choices such as the mean squared error and the mean absolute error are made. However, the inherent symmetric noise assumption made by these loss functions makes them inappropriate in cases where the data is heterogeneous or when the noise distribution is asymmetric. We propose Learn-by-Calibrating (LbC), a novel deep learning approach based on interval calibration for designing emulators in scientific applications, that are effective even with heterogeneous data and are robust to outliers. Using a large suite of use-cases, we show that LbC provides significant improvements in generalization error over widely-adopted loss function choices, achieves high-quality emulators even in small data regimes and more importantly, recovers the inherent noise structure without any explicit priors.

Rushil Anirudh, Jayaraman J. Thiagarajan, Bhavya Kailkhura et al.

In the past few years, Generative Adversarial Networks (GANs) have dramatically advanced our ability to represent and parameterize high-dimensional, non-linear image manifolds. As a result, they have been widely adopted across a variety of applications, ranging from challenging inverse problems like image completion, to problems such as anomaly detection and adversarial defense. A recurring theme in many of these applications is the notion of projecting an image observation onto the manifold that is inferred by the generator. In this context, Projected Gradient Descent (PGD) has been the most popular approach, which essentially optimizes for a latent vector that minimizes the discrepancy between a generated image and the given observation. However, PGD is a brittle optimization technique that fails to identify the right projection (or latent vector) when the observation is corrupted, or perturbed even by a small amount. Such corruptions are common in the real world, for example images in the wild come with unknown crops, rotations, missing pixels, or other kinds of non-linear distributional shifts which break current encoding methods, rendering downstream applications unusable. To address this, we propose corruption mimicking -- a new robust projection technique, that utilizes a surrogate network to approximate the unknown corruption directly at test time, without the need for additional supervision or data augmentation. The proposed method is significantly more robust than PGD and other competing methods under a wide variety of corruptions, thereby enabling a more effective use of GANs in real-world applications. More importantly, we show that our approach produces state-of-the-art performance in several GAN-based applications -- anomaly detection, domain adaptation, and adversarial defense, that benefit from an accurate projection.

J. Luc Peterson, Ben Bay, Joe Koning et al.

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.

Hyojin Kim, Rushil Anirudh, K. Aditya Mohan et al.

Reconstruction of few-view x-ray Computed Tomography (CT) data is a highly ill-posed problem. It is often used in applications that require low radiation dose in clinical CT, rapid industrial scanning, or fixed-gantry CT. Existing analytic or iterative algorithms generally produce poorly reconstructed images, severely deteriorated by artifacts and noise, especially when the number of x-ray projections is considerably low. This paper presents a deep network-driven approach to address extreme few-view CT by incorporating convolutional neural network-based inference into state-of-the-art iterative reconstruction. The proposed method interprets few-view sinogram data using attention-based deep networks to infer the reconstructed image. The predicted image is then used as prior knowledge in the iterative algorithm for final reconstruction. We demonstrate effectiveness of the proposed approach by performing reconstruction experiments on a chest CT dataset.

Sam Ade Jacobs, Brian Van Essen, David Hysom et al.

Training deep neural networks on large scientific data is a challenging task that requires enormous compute power, especially if no pre-trained models exist to initialize the process. We present a novel tournament method to train traditional as well as generative adversarial networks built on LBANN, a scalable deep learning framework optimized for HPC systems. LBANN combines multiple levels of parallelism and exploits some of the worlds largest supercomputers. We demonstrate our framework by creating a complex predictive model based on multi-variate data from high-energy-density physics containing hundreds of millions of images and hundreds of millions of scalar values derived from tens of millions of simulations of inertial confinement fusion. Our approach combines an HPC workflow and extends LBANN with optimized data ingestion and the new tournament-style training algorithm to produce a scalable neural network architecture using a CORAL-class supercomputer. Experimental results show that 64 trainers (1024 GPUs) achieve a speedup of 70.2 over a single trainer (16 GPUs) baseline, and an effective 109% parallel efficiency.

Rushil Anirudh, Jayaraman J. Thiagarajan, Shusen Liu et al.

There is significant interest in using modern neural networks for scientific applications due to their effectiveness in modeling highly complex, non-linear problems in a data-driven fashion. However, a common challenge is to verify the scientific plausibility or validity of outputs predicted by a neural network. This work advocates the use of known scientific constraints as a lens into evaluating, exploring, and understanding such predictions for the problem of inertial confinement fusion.

Rushil Anirudh, Hyojin Kim, Jayaraman J. Thiagarajan et al.

Limited angle CT reconstruction is an under-determined linear inverse problem that requires appropriate regularization techniques to be solved. In this work we study how pre-trained generative adversarial networks (GANs) can be used to clean noisy, highly artifact laden reconstructions from conventional techniques, by effectively projecting onto the inferred image manifold. In particular, we use a robust version of the popularly used GAN prior for inverse problems, based on a recent technique called corruption mimicking, that significantly improves the reconstruction quality. The proposed approach operates in the image space directly, as a result of which it does not need to be trained or require access to the measurement model, is scanner agnostic, and can work over a wide range of sensing scenarios.

Shusen Liu, Rushil Anirudh, Jayaraman J. Thiagarajan et al.

We present function preserving projections (FPP), a scalable linear projection technique for discovering interpretable relationships in high-dimensional data. Conventional dimension reduction methods aim to maximally preserve the global and/or local geometric structure of a dataset. However, in practice one is often more interested in determining how one or multiple user-selected response function(s) can be explained by the data. To intuitively connect the responses to the data, FPP constructs 2D linear embeddings optimized to reveal interpretable yet potentially non-linear patterns of the response functions. More specifically, FPP is designed to (i) produce human-interpretable embeddings; (ii) capture non-linear relationships; (iii) allow the simultaneous use of multiple response functions; and (iv) scale to millions of samples. Using FPP on real-world datasets, one can obtain fundamentally new insights about high-dimensional relationships in large-scale data that could not be achieved using existing dimension reduction methods.

Shusen Liu, Di Wang, Dan Maljovec et al.

With the rapid adoption of machine learning techniques for large-scale applications in science and engineering comes the convergence of two grand challenges in visualization. First, the utilization of black box models (e.g., deep neural networks) calls for advanced techniques in exploring and interpreting model behaviors. Second, the rapid growth in computing has produced enormous datasets that require techniques that can handle millions or more samples. Although some solutions to these interpretability challenges have been proposed, they typically do not scale beyond thousands of samples, nor do they provide the high-level intuition scientists are looking for. Here, we present the first scalable solution to explore and analyze high-dimensional functions often encountered in the scientific data analysis pipeline. By combining a new streaming neighborhood graph construction, the corresponding topology computation, and a novel data aggregation scheme, namely topology aware datacubes, we enable interactive exploration of both the topological and the geometric aspect of high-dimensional data. Following two use cases from high-energy-density (HED) physics and computational biology, we demonstrate how these capabilities have led to crucial new insights in both applications.

Kowshik Thopalli, Jayaraman J. Thiagarajan, Rushil Anirudh et al.

Unsupervised domain adaptation aims to transfer and adapt knowledge learned from a labeled source domain to an unlabeled target domain. Key components of unsupervised domain adaptation include: (a) maximizing performance on the target, and (b) aligning the source and target domains. Traditionally, these tasks have either been considered as separate, or assumed to be implicitly addressed together with high-capacity feature extractors. When considered separately, alignment is usually viewed as a problem of aligning data distributions, either through geometric approaches such as subspace alignment or through distributional alignment such as optimal transport. This paper represents a hybrid approach, where we assume simplified data geometry in the form of subspaces, and consider alignment as an auxiliary task to the primary task of maximizing performance on the source. The alignment is made rather simple by leveraging tractable data geometry in the form of subspaces. We synergistically allow certain parameters derived from the closed-form auxiliary solution, to be affected by gradients from the primary task. The proposed approach represents a unique fusion of geometric and model-based alignment with gradients from a data-driven primary task. Our approach termed SALT, is a simple framework that achieves comparable or sometimes outperforms state-of-the-art on multiple standard benchmarks.

Qunwei Li, Bhavya Kailkhura, Rushil Anirudh et al.

Despite the growing interest in generative adversarial networks (GANs), training GANs remains a challenging problem, both from a theoretical and a practical standpoint. To address this challenge, in this paper, we propose a novel way to exploit the unique geometry of the real data, especially the manifold information. More specifically, we design a method to regularize GAN training by adding an additional regularization term referred to as manifold regularizer. The manifold regularizer forces the generator to respect the unique geometry of the real data manifold and generate high quality data. Furthermore, we theoretically prove that the addition of this regularization term in any class of GANs including DCGAN and Wasserstein GAN leads to improved performance in terms of generalization, existence of equilibrium, and stability. Preliminary experiments show that the proposed manifold regularization helps in avoiding mode collapse and leads to stable training.

Rushil Anirudh, Jayaraman J. Thiagarajan, Bhavya Kailkhura et al.

Solving inverse problems continues to be a central challenge in computer vision. Existing techniques either explicitly construct an inverse mapping using prior knowledge about the corruption, or learn the inverse directly using a large collection of examples. However, in practice, the nature of corruption may be unknown, and thus it is challenging to regularize the problem of inferring a plausible solution. On the other hand, collecting task-specific training data is tedious for known corruptions and impossible for unknown ones. We present MimicGAN, an unsupervised technique to solve general inverse problems based on image priors in the form of generative adversarial networks (GANs). Using a GAN prior, we show that one can reliably recover solutions to underdetermined inverse problems through a surrogate network that learns to mimic the corruption at test time. Our system successively estimates the corruption and the clean image without the need for supervisory training, while outperforming existing baselines in blind image recovery. We also demonstrate that MimicGAN improves upon recent GAN-based defenses against adversarial attacks and represents one of the strongest test-time defenses available today.

Kowshik Thopalli, Rushil Anirudh, Jayaraman J. Thiagarajan et al.

We present a novel unsupervised domain adaptation (DA) method for cross-domain visual recognition. Though subspace methods have found success in DA, their performance is often limited due to the assumption of approximating an entire dataset using a single low-dimensional subspace. Instead, we develop a method to effectively represent the source and target datasets via a collection of low-dimensional subspaces, and subsequently align them by exploiting the natural geometry of the space of subspaces, on the Grassmann manifold. We demonstrate the effectiveness of this approach, using empirical studies on two widely used benchmarks, with state of the art domain adaptation performance

Jayaraman J. Thiagarajan, Rushil Anirudh, Rahul Sridhar et al.

Unsupervised dimension selection is an important problem that seeks to reduce dimensionality of data, while preserving the most useful characteristics. While dimensionality reduction is commonly utilized to construct low-dimensional embeddings, they produce feature spaces that are hard to interpret. Further, in applications such as sensor design, one needs to perform reduction directly in the input domain, instead of constructing transformed spaces. Consequently, dimension selection (DS) aims to solve the combinatorial problem of identifying the top-$k$ dimensions, which is required for effective experiment design, reducing data while keeping it interpretable, and designing better sensing mechanisms. In this paper, we develop a novel approach for DS based on graph signal analysis to measure feature influence. By analyzing synthetic graph signals with a blue noise spectrum, we show that we can measure the importance of each dimension. Using experiments in supervised learning and image masking, we demonstrate the superiority of the proposed approach over existing techniques in capturing crucial characteristics of high dimensional spaces, using only a small subset of the original features.

Jayaraman J. Thiagarajan, Irene Kim, Rushil Anirudh et al.

Techniques for understanding the functioning of complex machine learning models are becoming increasingly popular, not only to improve the validation process, but also to extract new insights about the data via exploratory analysis. Though a large class of such tools currently exists, most assume that predictions are point estimates and use a sensitivity analysis of these estimates to interpret the model. Using lightweight probabilistic networks we show how including prediction uncertainties in the sensitivity analysis leads to: (i) more robust and generalizable models; and (ii) a new approach for model interpretation through uncertainty decomposition. In particular, we introduce a new regularization that takes both the mean and variance of a prediction into account and demonstrate that the resulting networks provide improved generalization to unseen data. Furthermore, we propose a new technique to explain prediction uncertainties through uncertainties in the input domain, thus providing new ways to validate and interpret deep learning models.

Rushil Anirudh, Jayaraman J. Thiagarajan, Bhavya Kailkhura et al.

Solving inverse problems continues to be a challenge in a wide array of applications ranging from deblurring, image inpainting, source separation etc. Most existing techniques solve such inverse problems by either explicitly or implicitly finding the inverse of the model. The former class of techniques require explicit knowledge of the measurement process which can be unrealistic, and rely on strong analytical regularizers to constrain the solution space, which often do not generalize well. The latter approaches have had remarkable success in part due to deep learning, but require a large collection of source-observation pairs, which can be prohibitively expensive. In this paper, we propose an unsupervised technique to solve inverse problems with generative adversarial networks (GANs). Using a pre-trained GAN in the space of source signals, we show that one can reliably recover solutions to under determined problems in a `blind' fashion, i.e., without knowledge of the measurement process. We solve this by making successive estimates on the model and the solution in an iterative fashion. We show promising results in three challenging applications -- blind source separation, image deblurring, and recovering an image from its edge map, and perform better than several baselines.

Rushil Anirudh, Hyojin Kim, Jayaraman J. Thiagarajan et al.

Computed Tomography (CT) reconstruction is a fundamental component to a wide variety of applications ranging from security, to healthcare. The classical techniques require measuring projections, called sinograms, from a full 180$^\circ$ view of the object. This is impractical in a limited angle scenario, when the viewing angle is less than 180$^\circ$, which can occur due to different factors including restrictions on scanning time, limited flexibility of scanner rotation, etc. The sinograms obtained as a result, cause existing techniques to produce highly artifact-laden reconstructions. In this paper, we propose to address this problem through implicit sinogram completion, on a challenging real world dataset containing scans of common checked-in luggage. We propose a system, consisting of 1D and 2D convolutional neural networks, that operates on a limited angle sinogram to directly produce the best estimate of a reconstruction. Next, we use the x-ray transform on this reconstruction to obtain a "completed" sinogram, as if it came from a full 180$^\circ$ measurement. We feed this to standard analytical and iterative reconstruction techniques to obtain the final reconstruction. We show with extensive experimentation that this combined strategy outperforms many competitive baselines. We also propose a measure of confidence for the reconstruction that enables a practitioner to gauge the reliability of a prediction made by our network. We show that this measure is a strong indicator of quality as measured by the PSNR, while not requiring ground truth at test time. Finally, using a segmentation experiment, we show that our reconstruction preserves the 3D structure of objects effectively.

Rushil Anirudh, Jayaraman J. Thiagarajan, Rahul Sridhar et al.

Interpretability has emerged as a crucial aspect of building trust in machine learning systems, aimed at providing insights into the working of complex neural networks that are otherwise opaque to a user. There are a plethora of existing solutions addressing various aspects of interpretability ranging from identifying prototypical samples in a dataset to explaining image predictions or explaining mis-classifications. While all of these diverse techniques address seemingly different aspects of interpretability, we hypothesize that a large family of interepretability tasks are variants of the same central problem which is identifying \emph{relative} change in a model's prediction. This paper introduces MARGIN, a simple yet general approach to address a large set of interpretability tasks MARGIN exploits ideas rooted in graph signal analysis to determine influential nodes in a graph, which are defined as those nodes that maximally describe a function defined on the graph. By carefully defining task-specific graphs and functions, we demonstrate that MARGIN outperforms existing approaches in a number of disparate interpretability challenges.

Rushil Anirudh, Jayaraman J. Thiagarajan

Using predictive models to identify patterns that can act as biomarkers for different neuropathoglogical conditions is becoming highly prevalent. In this paper, we consider the problem of Autism Spectrum Disorder (ASD) classification where previous work has shown that it can be beneficial to incorporate a wide variety of meta features, such as socio-cultural traits, into predictive modeling. A graph-based approach naturally suits these scenarios, where a contextual graph captures traits that characterize a population, while the specific brain activity patterns are utilized as a multivariate signal at the nodes. Graph neural networks have shown improvements in inferencing with graph-structured data. Though the underlying graph strongly dictates the overall performance, there exists no systematic way of choosing an appropriate graph in practice, thus making predictive models non-robust. To address this, we propose a bootstrapped version of graph convolutional neural networks (G-CNNs) that utilizes an ensemble of weakly trained G-CNNs, and reduce the sensitivity of models on the choice of graph construction. We demonstrate its effectiveness on the challenging Autism Brain Imaging Data Exchange (ABIDE) dataset and show that our approach improves upon recently proposed graph-based neural networks. We also show that our method remains more robust to noisy graphs.

Rushil Anirudh, Jayaraman J. Thiagarajan, Irene Kim et al.

We present an approach to model time series data from resting state fMRI for autism spectrum disorder (ASD) severity classification. We propose to adopt kernel machines and employ graph kernels that define a kernel dot product between two graphs. This enables us to take advantage of spatio-temporal information to capture the dynamics of the brain network, as opposed to aggregating them in the spatial or temporal dimension. In addition to the conventional similarity graphs, we explore the use of L1 graph using sparse coding, and the persistent homology of time delay embeddings, in the proposed pipeline for ASD classification. In our experiments on two datasets from the ABIDE collection, we demonstrate a consistent and significant advantage in using graph kernels over traditional linear or non linear kernels for a variety of time series features.

Rushil Anirudh, Ahnaf Masroor, Pavan Turaga

Many applications benefit from sampling algorithms where a small number of well chosen samples are used to generalize different properties of a large dataset. In this paper, we use diverse sampling for streaming video summarization. Several emerging applications support streaming video, but existing summarization algorithms need access to the entire video which requires a lot of memory and computational power. We propose a memory efficient and computationally fast, online algorithm that uses competitive learning for diverse sampling. Our algorithm is a generalization of online K-means such that the cost function reduces clustering error, while also ensuring a diverse set of samples. The diversity is measured as the volume of a convex hull around the samples. Finally, the performance of the proposed algorithm is measured against human users for 50 videos in the VSUMM dataset. The algorithm performs better than batch mode summarization, while requiring significantly lower memory and computational requirements.

Rushil Anirudh, Vinay Venkataraman, Karthikeyan Natesan Ramamurthy et al.

Topological data analysis is becoming a popular way to study high dimensional feature spaces without any contextual clues or assumptions. This paper concerns itself with one popular topological feature, which is the number of $d-$dimensional holes in the dataset, also known as the Betti$-d$ number. The persistence of the Betti numbers over various scales is encoded into a persistence diagram (PD), which indicates the birth and death times of these holes as scale varies. A common way to compare PDs is by a point-to-point matching, which is given by the $n$-Wasserstein metric. However, a big drawback of this approach is the need to solve correspondence between points before computing the distance; for $n$ points, the complexity grows according to $\mathcal{O}($n$^3)$. Instead, we propose to use an entirely new framework built on Riemannian geometry, that models PDs as 2D probability density functions that are represented in the square-root framework on a Hilbert Sphere. The resulting space is much more intuitive with closed form expressions for common operations. The distance metric is 1) correspondence-free and also 2) independent of the number of points in the dataset. The complexity of computing distance between PDs now grows according to $\mathcal{O}(K^2)$, for a $K \times K$ discretization of $[0,1]^2$. This also enables the use of existing machinery in differential geometry towards statistical analysis of PDs such as computing the mean, geodesics, classification etc. We report competitive results with the Wasserstein metric, at a much lower computational load, indicating the favorable properties of the proposed approach.