Jeremiah Zhe Liu

Wenying Deng, Beau Coker, Rajarshi Mukherjee et al.

We develop a simple and unified framework for nonlinear variable selection that incorporates uncertainty in the prediction function and is compatible with a wide range of machine learning models (e.g., tree ensembles, kernel methods, neural networks, etc). In particular, for a learned nonlinear model $f(\mathbf{x})$, we consider quantifying the importance of an input variable $\mathbf{x}^j$ using the integrated partial derivative $Ψ_j = \Vert \frac{\partial}{\partial \mathbf{x}^j} f(\mathbf{x})\Vert^2_{P_\mathcal{X}}$. We then (1) provide a principled approach for quantifying variable selection uncertainty by deriving its posterior distribution, and (2) show that the approach is generalizable even to non-differentiable models such as tree ensembles. Rigorous Bayesian nonparametric theorems are derived to guarantee the posterior consistency and asymptotic uncertainty of the proposed approach. Extensive simulations and experiments on healthcare benchmark datasets confirm that the proposed algorithm outperforms existing classic and recent variable selection methods.

Jeremiah Zhe Liu, Krishnamurthy Dj Dvijotham, Jihyeon Lee et al.

Standard empirical risk minimization (ERM) training can produce deep neural network (DNN) models that are accurate on average but under-perform in under-represented population subgroups, especially when there are imbalanced group distributions in the long-tailed training data. Therefore, approaches that improve the accuracy-group robustness trade-off frontier of a DNN model (i.e. improving worst-group accuracy without sacrificing average accuracy, or vice versa) is of crucial importance. Uncertainty-based active learning (AL) can potentially improve the frontier by preferentially sampling underrepresented subgroups to create a more balanced training dataset. However, the quality of uncertainty estimates from modern DNNs tend to degrade in the presence of spurious correlations and dataset bias, compromising the effectiveness of AL for sampling tail groups. In this work, we propose Introspective Self-play (ISP), a simple approach to improve the uncertainty estimation of a deep neural network under dataset bias, by adding an auxiliary introspection task requiring a model to predict the bias for each data point in addition to the label. We show that ISP provably improves the bias-awareness of the model representation and the resulting uncertainty estimates. On two real-world tabular and language tasks, ISP serves as a simple "plug-in" for AL model training, consistently improving both the tail-group sampling rate and the final accuracy-fairness trade-off frontier of popular AL methods.

Zi Lin, Jeremiah Liu, Jingbo Shang

Pre-trained seq2seq models excel at graph semantic parsing with rich annotated data, but generalize worse to out-of-distribution (OOD) and long-tail examples. In comparison, symbolic parsers under-perform on population-level metrics, but exhibit unique strength in OOD and tail generalization. In this work, we study compositionality-aware approach to neural-symbolic inference informed by model confidence, performing fine-grained neural-symbolic reasoning at subgraph level (i.e., nodes and edges) and precisely targeting subgraph components with high uncertainty in the neural parser. As a result, the method combines the distinct strength of the neural and symbolic approaches in capturing different aspects of the graph prediction, leading to well-rounded generalization performance both across domains and in the tail. We empirically investigate the approach in the English Resource Grammar (ERG) parsing problem on a diverse suite of standard in-domain and seven OOD corpora. Our approach leads to 35.26% and 35.60% error reduction in aggregated Smatch score over neural and symbolic approaches respectively, and 14% absolute accuracy gain in key tail linguistic categories over the neural model, outperforming prior state-of-art methods that do not account for compositionality or uncertainty.

Zachary Nado, Neil Band, Mark Collier et al.

High-quality estimates of uncertainty and robustness are crucial for numerous real-world applications, especially for deep learning which underlies many deployed ML systems. The ability to compare techniques for improving these estimates is therefore very important for research and practice alike. Yet, competitive comparisons of methods are often lacking due to a range of reasons, including: compute availability for extensive tuning, incorporation of sufficiently many baselines, and concrete documentation for reproducibility. In this paper we introduce Uncertainty Baselines: high-quality implementations of standard and state-of-the-art deep learning methods on a variety of tasks. As of this writing, the collection spans 19 methods across 9 tasks, each with at least 5 metrics. Each baseline is a self-contained experiment pipeline with easily reusable and extendable components. Our goal is to provide immediate starting points for experimentation with new methods or applications. Additionally we provide model checkpoints, experiment outputs as Python notebooks, and leaderboards for comparing results. Code available at https://github.com/google/uncertainty-baselines.

Jeremy Nixon, Mike Dusenberry, Ghassen Jerfel et al.

Overconfidence and underconfidence in machine learning classifiers is measured by calibration: the degree to which the probabilities predicted for each class match the accuracy of the classifier on that prediction. How one measures calibration remains a challenge: expected calibration error, the most popular metric, has numerous flaws which we outline, and there is no clear empirical understanding of how its choices affect conclusions in practice, and what recommendations there are to counteract its flaws. In this paper, we perform a comprehensive empirical study of choices in calibration measures including measuring all probabilities rather than just the maximum prediction, thresholding probability values, class conditionality, number of bins, bins that are adaptive to the datapoint density, and the norm used to compare accuracies to confidences. To analyze the sensitivity of calibration measures, we study the impact of optimizing directly for each variant with recalibration techniques. Across MNIST, Fashion MNIST, CIFAR-10/100, and ImageNet, we find that conclusions on the rank ordering of recalibration methods is drastically impacted by the choice of calibration measure. We find that conditioning on the class leads to more effective calibration evaluations, and that using the L2 norm rather than the L1 norm improves both optimization for calibration metrics and the rank correlation measuring metric consistency. Adaptive binning schemes lead to more stablity of metric rank ordering when the number of bins vary, and is also recommended. We open source a library for the use of our calibration measures.

Connor Pryor, Quan Yuan, Jeremiah Liu et al.

Dialog Structure Induction (DSI) is the task of inferring the latent dialog structure (i.e., a set of dialog states and their temporal transitions) of a given goal-oriented dialog. It is a critical component for modern dialog system design and discourse analysis. Existing DSI approaches are often purely data-driven, deploy models that infer latent states without access to domain knowledge, underperform when the training corpus is limited/noisy, or have difficulty when test dialogs exhibit distributional shifts from the training domain. This work explores a neural-symbolic approach as a potential solution to these problems. We introduce Neural Probabilistic Soft Logic Dialogue Structure Induction (NEUPSL DSI), a principled approach that injects symbolic knowledge into the latent space of a generative neural model. We conduct a thorough empirical investigation on the effect of NEUPSL DSI learning on hidden representation quality, few-shot learning, and out-of-domain generalization performance. Over three dialog structure induction datasets and across unsupervised and semi-supervised settings for standard and cross-domain generalization, the injection of symbolic knowledge using NEUPSL DSI provides a consistent boost in performance over the canonical baselines.

Danyal F. Bhutto, Bo Zhu, Jeremiah Z. Liu et al.

Accurate image reconstruction is at the heart of diagnostics in medical imaging. Supervised deep learning-based approaches have been investigated for solving inverse problems including image reconstruction. However, these trained models encounter unseen data distributions that are widely shifted from training data during deployment. Therefore, it is essential to assess whether a given input falls within the training data distribution for diagnostic purposes. Uncertainty estimation approaches exist but focus on providing an uncertainty map to radiologists, rather than assessing the training distribution fit. In this work, we propose a method based on the local Lipschitz-based metric to distinguish out-of-distribution images from in-distribution with an area under the curve of 99.94%. Empirically, we demonstrate a very strong relationship between the local Lipschitz value and mean absolute error (MAE), supported by a high Spearman's rank correlation coefficient of 0.8475, which determines the uncertainty estimation threshold for optimal model performance. Through the identification of false positives, the local Lipschitz and MAE relationship was used to guide data augmentation and reduce model uncertainty. Our study was validated using the AUTOMAP architecture for sensor-to-image Magnetic Resonance Imaging (MRI) reconstruction. We compare our proposed approach with baseline methods: Monte-Carlo dropout and deep ensembles, and further analysis included MRI denoising and Computed Tomography (CT) sparse-to-full view reconstruction using UNET architectures. We show that our approach is applicable to various architectures and learned functions, especially in the realm of medical image reconstruction, where preserving the diagnostic accuracy of reconstructed images remains paramount.

Vincent Fortuin, Mark Collier, Florian Wenzel et al.

Uncertainty estimation in deep learning has recently emerged as a crucial area of interest to advance reliability and robustness in safety-critical applications. While there have been many proposed methods that either focus on distance-aware model uncertainties for out-of-distribution detection or on input-dependent label uncertainties for in-distribution calibration, both of these types of uncertainty are often necessary. In this work, we propose the HetSNGP method for jointly modeling the model and data uncertainty. We show that our proposed model affords a favorable combination between these two types of uncertainty and thus outperforms the baseline methods on some challenging out-of-distribution datasets, including CIFAR-100C, ImageNet-C, and ImageNet-A. Moreover, we propose HetSNGP Ensemble, an ensembled version of our method which additionally models uncertainty over the network parameters and outperforms other ensemble baselines.

Ian D. Kivlichan, Zi Lin, Jeremiah Liu et al.

Content moderation is often performed by a collaboration between humans and machine learning models. However, it is not well understood how to design the collaborative process so as to maximize the combined moderator-model system performance. This work presents a rigorous study of this problem, focusing on an approach that incorporates model uncertainty into the collaborative process. First, we introduce principled metrics to describe the performance of the collaborative system under capacity constraints on the human moderator, quantifying how efficiently the combined system utilizes human decisions. Using these metrics, we conduct a large benchmark study evaluating the performance of state-of-the-art uncertainty models under different collaborative review strategies. We find that an uncertainty-based strategy consistently outperforms the widely used strategy based on toxicity scores, and moreover that the choice of review strategy drastically changes the overall system performance. Our results demonstrate the importance of rigorous metrics for understanding and developing effective moderator-model systems for content moderation, as well as the utility of uncertainty estimation in this domain.

Jie Ren, Stanislav Fort, Jeremiah Liu et al.

Mahalanobis distance (MD) is a simple and popular post-processing method for detecting out-of-distribution (OOD) inputs in neural networks. We analyze its failure modes for near-OOD detection and propose a simple fix called relative Mahalanobis distance (RMD) which improves performance and is more robust to hyperparameter choice. On a wide selection of challenging vision, language, and biology OOD benchmarks (CIFAR-100 vs CIFAR-10, CLINC OOD intent detection, Genomics OOD), we show that RMD meaningfully improves upon MD performance (by up to 15% AUROC on genomics OOD).

Marton Havasi, Rodolphe Jenatton, Stanislav Fort et al.

Recent approaches to efficiently ensemble neural networks have shown that strong robustness and uncertainty performance can be achieved with a negligible gain in parameters over the original network. However, these methods still require multiple forward passes for prediction, leading to a significant computational cost. In this work, we show a surprising result: the benefits of using multiple predictions can be achieved `for free' under a single model's forward pass. In particular, we show that, using a multi-input multi-output (MIMO) configuration, one can utilize a single model's capacity to train multiple subnetworks that independently learn the task at hand. By ensembling the predictions made by the subnetworks, we improve model robustness without increasing compute. We observe a significant improvement in negative log-likelihood, accuracy, and calibration error on CIFAR10, CIFAR100, ImageNet, and their out-of-distribution variants compared to previous methods.

Zi Lin, Jeremiah Zhe Liu, Zi Yang et al.

Traditional (unstructured) pruning methods for a Transformer model focus on regularizing the individual weights by penalizing them toward zero. In this work, we explore spectral-normalized identity priors (SNIP), a structured pruning approach that penalizes an entire residual module in a Transformer model toward an identity mapping. Our method identifies and discards unimportant non-linear mappings in the residual connections by applying a thresholding operator on the function norm. It is applicable to any structured module, including a single attention head, an entire attention block, or a feed-forward subnetwork. Furthermore, we introduce spectral normalization to stabilize the distribution of the post-activation values of the Transformer layers, further improving the pruning effectiveness of the proposed methodology. We conduct experiments with BERT on 5 GLUE benchmark tasks to demonstrate that SNIP achieves effective pruning results while maintaining comparable performance. Specifically, we improve the performance over the state-of-the-art by 0.5 to 1.0% on average at 50% compression ratio.

Shreyas Padhy, Zachary Nado, Jie Ren et al.

Accurate estimation of predictive uncertainty in modern neural networks is critical to achieve well calibrated predictions and detect out-of-distribution (OOD) inputs. The most promising approaches have been predominantly focused on improving model uncertainty (e.g. deep ensembles and Bayesian neural networks) and post-processing techniques for OOD detection (e.g. ODIN and Mahalanobis distance). However, there has been relatively little investigation into how the parametrization of the probabilities in discriminative classifiers affects the uncertainty estimates, and the dominant method, softmax cross-entropy, results in misleadingly high confidences on OOD data and under covariate shift. We investigate alternative ways of formulating probabilities using (1) a one-vs-all formulation to capture the notion of "none of the above", and (2) a distance-based logit representation to encode uncertainty as a function of distance to the training manifold. We show that one-vs-all formulations can improve calibration on image classification tasks, while matching the predictive performance of softmax without incurring any additional training or test-time complexity.

Jeremiah Zhe Liu, Zi Lin, Shreyas Padhy et al.

Bayesian neural networks (BNN) and deep ensembles are principled approaches to estimate the predictive uncertainty of a deep learning model. However their practicality in real-time, industrial-scale applications are limited due to their heavy memory and inference cost. This motivates us to study principled approaches to high-quality uncertainty estimation that require only a single deep neural network (DNN). By formalizing the uncertainty quantification as a minimax learning problem, we first identify input distance awareness, i.e., the model's ability to quantify the distance of a testing example from the training data in the input space, as a necessary condition for a DNN to achieve high-quality (i.e., minimax optimal) uncertainty estimation. We then propose Spectral-normalized Neural Gaussian Process (SNGP), a simple method that improves the distance-awareness ability of modern DNNs, by adding a weight normalization step during training and replacing the output layer with a Gaussian process. On a suite of vision and language understanding tasks and on modern architectures (Wide-ResNet and BERT), SNGP is competitive with deep ensembles in prediction, calibration and out-of-domain detection, and outperforms the other single-model approaches.

Jeremy Nixon, Jeremiah Liu, David Berthelot

One promising approach to dealing with datapoints that are outside of the initial training distribution (OOD) is to create new classes that capture similarities in the datapoints previously rejected as uncategorizable. Systems that generate labels can be deployed against an arbitrary amount of data, discovering classification schemes that through training create a higher quality representation of data. We introduce the Dataset Reconstruction Accuracy, a new and important measure of the effectiveness of a model's ability to create labels. We introduce benchmarks against this Dataset Reconstruction metric. We apply a new heuristic, class learnability, for deciding whether a class is worthy of addition to the training dataset. We show that our class discovery system can be successfully applied to vision and language, and we demonstrate the value of semi-supervised learning in automatically discovering novel classes.

Jeremiah Zhe Liu, John Paisley, Marianthi-Anna Kioumourtzoglou et al.

Ensemble learning is a standard approach to building machine learning systems that capture complex phenomena in real-world data. An important aspect of these systems is the complete and valid quantification of model uncertainty. We introduce a Bayesian nonparametric ensemble (BNE) approach that augments an existing ensemble model to account for different sources of model uncertainty. BNE augments a model's prediction and distribution functions using Bayesian nonparametric machinery. It has a theoretical guarantee in that it robustly estimates the uncertainty patterns in the data distribution, and can decompose its overall predictive uncertainty into distinct components that are due to different sources of noise and error. We show that our method achieves accurate uncertainty estimates under complex observational noise, and illustrate its real-world utility in terms of uncertainty decomposition and model bias detection for an ensemble in predict air pollution exposures in Eastern Massachusetts, USA.

Jeremiah Zhe Liu

We introduce constrained Gaussian process (CGP), a Gaussian process model for random functions that allows easy placement of mathematical constrains (e.g., non-negativity, monotonicity, etc) on its sample functions. CGP comes with closed-form probability density function (PDF), and has the attractive feature that its posterior distributions for regression and classification are again CGPs with closed-form expressions. Furthermore, we show that CGP inherents the optimal theoretical properties of the Gaussian process, e.g. rates of posterior contraction, due to the fact that CGP is an Gaussian process with a more efficient model space.

Jeremiah Zhe Liu, John Paisley, Marianthi-Anna Kioumourtzoglou et al.

Ensemble learning is a mainstay in modern data science practice. Conventional ensemble algorithms assigns to base models a set of deterministic, constant model weights that (1) do not fully account for variations in base model accuracy across subgroups, nor (2) provide uncertainty estimates for the ensemble prediction, which could result in mis-calibrated (i.e. precise but biased) predictions that could in turn negatively impact the algorithm performance in real-word applications. In this work, we present an adaptive, probabilistic approach to ensemble learning using dependent tail-free process as ensemble weight prior. Given input feature $\mathbf{x}$, our method optimally combines base models based on their predictive accuracy in the feature space $\mathbf{x} \in \mathcal{X}$, and provides interpretable uncertainty estimates both in model selection and in ensemble prediction. To encourage scalable and calibrated inference, we derive a structured variational inference algorithm that jointly minimize KL objective and the model's calibration score (i.e. Continuous Ranked Probability Score (CRPS)). We illustrate the utility of our method on both a synthetic nonlinear function regression task, and on the real-world application of spatio-temporal integration of particle pollution prediction models in New England.

Jeremiah Zhe Liu, Brent Coull

This work constructs a hypothesis test for detecting whether an data-generating function $h: R^p \rightarrow R$ belongs to a specific reproducing kernel Hilbert space $\mathcal{H}_0$ , where the structure of $\mathcal{H}_0$ is only partially known. Utilizing the theory of reproducing kernels, we reduce this hypothesis to a simple one-sided score test for a scalar parameter, develop a testing procedure that is robust against the mis-specification of kernel functions, and also propose an ensemble-based estimator for the null model to guarantee test performance in small samples. To demonstrate the utility of the proposed method, we apply our test to the problem of detecting nonlinear interaction between groups of continuous features. We evaluate the finite-sample performance of our test under different data-generating functions and estimation strategies for the null model. Our results reveal interesting connections between notions in machine learning (model underfit/overfit) and those in statistical inference (i.e. Type I error/power of hypothesis test), and also highlight unexpected consequences of common model estimating strategies (e.g. estimating kernel hyperparameters using maximum likelihood estimation) on model inference.

Bo Zhu, Jeremiah Z. Liu, Bruce R. Rosen et al.

Image reconstruction plays a critical role in the implementation of all contemporary imaging modalities across the physical and life sciences including optical, MRI, CT, PET, and radio astronomy. During an image acquisition, the sensor encodes an intermediate representation of an object in the sensor domain, which is subsequently reconstructed into an image by an inversion of the encoding function. Image reconstruction is challenging because analytic knowledge of the inverse transform may not exist a priori, especially in the presence of sensor non-idealities and noise. Thus, the standard reconstruction approach involves approximating the inverse function with multiple ad hoc stages in a signal processing chain whose composition depends on the details of each acquisition strategy, and often requires expert parameter tuning to optimize reconstruction performance. We present here a unified framework for image reconstruction, AUtomated TransfOrm by Manifold APproximation (AUTOMAP), which recasts image reconstruction as a data-driven, supervised learning task that allows a mapping between sensor and image domain to emerge from an appropriate corpus of training data. We implement AUTOMAP with a deep neural network and exhibit its flexibility in learning reconstruction transforms for a variety of MRI acquisition strategies, using the same network architecture and hyperparameters. We further demonstrate its efficiency in sparsely representing transforms along low-dimensional manifolds, resulting in superior immunity to noise and reconstruction artifacts compared with conventional handcrafted reconstruction methods. In addition to improving the reconstruction performance of existing acquisition methodologies, we anticipate accelerating the discovery of new acquisition strategies across modalities as the burden of reconstruction becomes lifted by AUTOMAP and learned-reconstruction approaches.