Loss Estimators Improve Model Generalization

With increased interest in adopting AI methods for clinical diagnosis, a vital step towards safe deployment of such tools is to ensure that the models not only produce accurate predictions but also do not generalize to data regimes where the training data provide no meaningful evidence. Existing approaches for ensuring the distribution of model predictions to be similar to that of the true distribution rely on explicit uncertainty estimators that are inherently hard to calibrate. In this paper, we propose to train a loss estimator alongside the predictive model, using a contrastive training objective, to directly estimate the prediction uncertainties. Interestingly, we find that, in addition to producing well-calibrated uncertainties, this approach improves the generalization behavior of the predictor. Using a dermatology use-case, we show the impact of loss estimators on model generalization, in terms of both its fidelity on in-distribution data and its ability to detect out of distribution samples or new classes unseen during training.

Comparative Code Structure Analysis using Deep Learning for Performance Prediction

Performance analysis has always been an afterthought during the application development process, focusing on application correctness first. The learning curve of the existing static and dynamic analysis tools are steep, which requires understanding low-level details to interpret the findings for actionable optimizations. Additionally, application performance is a function of an infinite number of unknowns stemming from the application-, runtime-, and interactions between the OS and underlying hardware, making it difficult, if not impossible, to model using any deep learning technique, especially without a large labeled dataset. In this paper, we address both of these problems by presenting a large corpus of a labeled dataset for the community and take a comparative analysis approach to mitigate all unknowns except their source code differences between different correct implementations of the same problem. We put the power of deep learning to the test for automatically extracting information from the hierarchical structure of abstract syntax trees to represent source code. This paper aims to assess the feasibility of using purely static information (e.g., abstract syntax tree or AST) of applications to predict performance change based on the change in code structure. This research will enable performance-aware application development since every version of the application will continue to contribute to the corpora, which will enhance the performance of the model. Our evaluations of several deep embedding learning methods demonstrate that tree-based Long Short-Term Memory (LSTM) models can leverage the hierarchical structure of source-code to discover latent representations and achieve up to 84% (individual problem) and 73% (combined dataset with multiple of problems) accuracy in predicting the change in performance.

Attribute-Guided Adversarial Training for Robustness to Natural Perturbations

While existing work in robust deep learning has focused on small pixel-level $\ell_p$ 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.

Meaningful uncertainties from deep neural network surrogates of large-scale numerical simulations

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.

Using Deep Image Priors to Generate Counterfactual Explanations

Through the use of carefully tailored convolutional neural network architectures, a deep image prior (DIP) can be used to obtain pre-images from latent representation encodings. Though DIP inversion has been known to be superior to conventional regularized inversion strategies such as total variation, such an over-parameterized generator is able to effectively reconstruct even images that are not in the original data distribution. This limitation makes it challenging to utilize such priors for tasks such as counterfactual reasoning, wherein the goal is to generate small, interpretable changes to an image that systematically leads to changes in the model prediction. To this end, we propose a novel regularization strategy based on an auxiliary loss estimator jointly trained with the predictor, which efficiently guides the prior to recover natural pre-images. Our empirical studies with a real-world ISIC skin lesion detection problem clearly evidence the effectiveness of the proposed approach in synthesizing meaningful counterfactuals. In comparison, we find that the standard DIP inversion often proposes visually imperceptible perturbations to irrelevant parts of the image, thus providing no additional insights into the model behavior.

Machine Learning-Powered Mitigation Policy Optimization in Epidemiological Models

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.

Accurate Calibration of Agent-based Epidemiological Models with Neural Network Surrogates

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.

Uncertainty-Matching Graph Neural Networks to Defend Against Poisoning Attacks

Graph Neural Networks (GNNs), a generalization of neural networks to graph-structured data, are often implemented using message passes between entities of a graph. While GNNs are effective for node classification, link prediction and graph classification, they are vulnerable to adversarial attacks, i.e., a small perturbation to the structure can lead to a non-trivial performance degradation. In this work, we propose Uncertainty Matching GNN (UM-GNN), that is aimed at improving the robustness of GNN models, particularly against poisoning attacks to the graph structure, by leveraging epistemic uncertainties from the message passing framework. More specifically, we propose to build a surrogate predictor that does not directly access the graph structure, but systematically extracts reliable knowledge from a standard GNN through a novel uncertainty-matching strategy. Interestingly, this uncoupling makes UM-GNN immune to evasion attacks by design, and achieves significantly improved robustness against poisoning attacks. Using empirical studies with standard benchmarks and a suite of global and target attacks, we demonstrate the effectiveness of UM-GNN, when compared to existing baselines including the state-of-the-art robust GCN.

Accurate and Robust Feature Importance Estimation under Distribution Shifts

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.

Ask-n-Learn: Active Learning via Reliable Gradient Representations for Image Classification

Deep predictive models rely on human supervision in the form of labeled training data. Obtaining large amounts of annotated training data can be expensive and time consuming, and this becomes a critical bottleneck while building such models in practice. In such scenarios, active learning (AL) strategies are used to achieve faster convergence in terms of labeling efforts. Existing active learning employ a variety of heuristics based on uncertainty and diversity to select query samples. Despite their wide-spread use, in practice, their performance is limited by a number of factors including non-calibrated uncertainties, insufficient trade-off between data exploration and exploitation, presence of confirmation bias etc. In order to address these challenges, we propose Ask-n-Learn, an active learning approach based on gradient embeddings obtained using the pesudo-labels estimated in each iteration of the algorithm. More importantly, we advocate the use of prediction calibration to obtain reliable gradient embeddings, and propose a data augmentation strategy to alleviate the effects of confirmation bias during pseudo-labeling. Through empirical studies on benchmark image classification tasks (CIFAR-10, SVHN, Fashion-MNIST, MNIST), we demonstrate significant improvements over state-of-the-art baselines, including the recently proposed BADGE algorithm.