Balaji Lakshminarayanan

Balaji Lakshminarayanan

I'm a research scientist in Google Brain. My recent research is focused on probabilistic deep learning, specifically, uncertainty estimation, out-of-distribution robustness and applications. Before joining Google Brain, I was a research scientist at DeepMind. I received my PhD from the Gatsby Unit, University College London where I worked with Yee Whye Teh. Please see my webpage for more info: http://www.gatsby.ucl.ac.uk/~balaji/
Authored Publications
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    Morse Neural Networks for Uncertainty Quantification
    Clara Huiyi Hu
    ICML 2023 Workshop on Structured Probabilistic Inference & Generative Modeling(2023)
    Preview abstract We introduce a new deep generative model useful for uncertainty quantification: the Morse neural network, which generalizes the unnormalized Gaussian densities to have modes of high-dimensional submanifolds instead of just discrete points. Fitting the Morse neural network via a KL-divergence loss yields 1) a (unnormalized) generative density, 2) an OOD detector, 3) a calibration temperature, 4) a generative sampler, along with in the supervised case 6) a distance aware-classifier. The Morse network can be used on top of a pre-trained network to bring distance-aware calibration w.r.t the training data. Because of its versatility, the Morse neural networks unifies many techniques: e.g., the Entropic Out-of-Distribution Detector of (Macêdo et al., 2021) inOOD detection, the one class Deep Support Vector Description method of (Ruff et al., 2018) in anomaly detection, or the Contrastive One Class classifier in continuous learning (Sun et al., 2021).The Morse neural network has connections to sup-port vector machines, kernel methods, and Morse theory in topology. View details
    Preview abstract Improving the accuracy-fairness frontier of deep neural network (DNN) models is an important problem. Uncertainty-based active learning 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. View details
    Preview abstract We focus on the challenge of out-of-distribution (OOD) detection in deep learning models, a crucial aspect in ensuring reliability. Despite considerable effort, the problem remains significantly challenging in deep learning models due to their propensity to output over-confident predictions for OOD inputs. We propose a novel one-class open-set OOD detector that leverages text-image pre-trained models in a zero-shot fashion and incorporates various descriptions of in-domain and OOD. Our approach is designed to detect anything not in-domain and offers the flexibility to detect a wide variety of OOD, defined via fine- or coarse-grained labels, or even in natural language. We evaluate our approach on challenging benchmarks including large-scale datasets containing fine-grained, semantically similar classes, distributionally shifted images, and multi-object images containing a mixture of in-domain and OOD objects. Our method shows superior performance over previous methods on all benchmarks. View details
    Plex: Towards Reliability using Pretrained Large Model Extensions
    Du Phan
    Mark Patrick Collier
    Zi Wang
    Zelda Mariet
    Clara Huiyi Hu
    Neil Band
    Tim G. J. Rudner
    Karan Singhal
    Joost van Amersfoort
    Andreas Christian Kirsch
    Rodolphe Jenatton
    Honglin Yuan
    Kelly Buchanan
    Yarin Gal
    ICML 2022 Pre-training Workshop(2022)
    Preview abstract A recent trend in artificial intelligence (AI) is the use of pretrained models for language and vision tasks, which has achieved extraordinary performance but also puzzling failures. Examining tasks that probe the model’s abilities in diverse ways is therefore critical to the field. In this paper, we explore the \emph{reliability} of models, where we define a reliable model as one that not only achieves strong predictive performance but also performs well consistently over many decision-making tasks such as uncertainty (e.g., selective prediction, open set recognition), robust generalization (e.g., accuracy and scoring rules such as log-likelihood on in- and out-of-distribution datasets), and adaptation (e.g., active learning, few-shot learning). We devise 11 types of tasks over 36 datasets in order to evaluate different aspects of reliability on both vision and language domains. To improve reliability, we developed ViT-Plex and T5-Plex, \emph{p}retrained \emph{l}arge-model \emph{ex}tensions (henceforth abbreviated as \emph{plex}) for vision and language modalities. Plex greatly improves the state-of-the-art across tasks, and as a pretrained model Plex unifies the traditional protocol of designing and tuning one model for each reliability task. We demonstrate scaling effects over model sizes and pretraining dataset sizes up to 4 billion examples. We also demonstrate Plex’s capabilities on new tasks including zero-shot open set recognition, few-shot uncertainty, and uncertainty in conversational language understanding. View details
    Preview abstract Accurate uncertainty quantification is a major challenge in deep learning, as neural networks can make overconfident errors and assign high confidence predictions to out-of-distribution (OOD) inputs. The most popular approaches to estimate predictive uncertainty in deep learning are methods that combine predictions from multiple neural networks, such as Bayesian neural networks (BNNs) and deep ensembles. However their practicality in real-time, industrial-scale applications are limited due to the high memory and computational cost. Furthermore, ensembles and BNNs do not necessarily fix all the issues with the underlying member networks. In this work, we study principled approaches to improve uncertainty property of a single network, based on a single, deterministic representation. By formalizing the uncertainty quantification as a minimax learning problem, we first identify distance awareness, i.e., the model's ability to quantify the distance of a testing example from the training data, 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 with two simple changes: (1) applying spectral normalization to hidden weights to enforce bi-Lipschitz smoothness in representations and (2) replacing the last output layer with a Gaussian process layer. On a suite of vision and language understanding benchmarks, SNGP outperforms other single-model approaches in prediction, calibration and out-of-domain detection. Furthermore, SNGP provides complementary benefits to popular techniques such as deep ensembles and data augmentation, making it a simple and scalable building block for probabilistic deep learning. Code is open-sourced at https://github.com/google/uncertainty-baselines. View details
    Preview abstract The concern of overconfident mis-predictions under distributional shift demands extensive reliability research on Graph Neural Networks used in critical tasks in drug discovery. Here we first introduce CardioTox, a real-world benchmark on drug cardio-toxicity to facilitate such efforts. Our exploratory study shows overconfident mis-predictions are often distant from training data. That leads us to develop distance-aware GNNs: GNN-SNGP. Through evaluation on CardioTox and three established benchmarks, we demonstrate GNN-SNGP's effectiveness in increasing distance-awareness, reducing overconfident mis-predictions and making better calibrated predictions without sacrificing accuracy performance. Our ablation study further reveals the representation learned by GNN-SNGP improves distance-preservation over its base architecture and is one major factor for improvements. View details
    Training independent subnetworks for robust prediction
    Marton Havasi
    Rodolphe Jenatton
    Stanislav Fort
    International Conference on Learning Representations(2021)
    Preview abstract 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 runtime 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. View details
    Preview abstract Near out-of-distribution detection (OOD) is a major challenge for deep neural networks. We demonstrate that large-scale pre-training can significantly improve the state-of-the-art (SOTA) on a range of near OOD tasks across different data modalities. For instance, on CIFAR-100 vs CIFAR-10 OOD detection, we improve the AUROC from 85% (current SOTA) to more than 96% using Vision Transformers pre-trained on ImageNet21k. On a challenging genomics OOD detection benchmark, we improve the AUROC from 66% (current SOTA) to 77%. To further improve performance, we explore the few-shot outlier exposure setting where a few examples from outlier classes may be available; we show that pre-trained models are well-suited to outlier exposure, and that the AUROC of OOD detection on CIFAR-100 vs CIFAR-10 can be improved to 98.7% with just 1 image per OOD class, and 99.46% with 10 images per OOD class. We observe similar trends on genomics, achieving 85% with just 1 example per OOD class. For multi-modal image-text pre-trained models such as CLIP, we explore a new way of using just the names of outlier classes as a sole source of information (without any accompanying images) and show that this outperforms previous SOTA on several standard OOD benchmark tasks. View details
    Soft Calibration Objectives for Neural Networks
    Archit Karandikar
    Nick Cain
    Jon Shlens
    Michael C. Mozer
    Becca Roelofs
    Advances in Neural Information Processing Systems (NeurIPS)(2021)
    Preview abstract Optimal decision making requires that classifiers produce uncertainty estimates consistent with their empirical accuracy. However, deep neural networks are often under- or over-confident in their predictions. Consequently, methods have been developed to improve the calibration of their predictive uncertainty, both during training and post-hoc. In this work, we propose differentiable losses to improve calibration based on a soft (continuous) version of the binning operation underlying popular calibration-error estimators. When incorporated into training, these soft calibration losses achieve state-of-the-art single-model ECE across multiple datasets with less than 1% decrease in accuracy. For instance, we observe an 82% reduction in ECE (70% relative to the post-hoc rescaled ECE) in exchange for a 0.7% relative decrease in accuracy relative to the cross-entropy baseline on CIFAR-100. When incorporated post-training, the soft-binning-based calibration error objective improves upon temperature scaling, a popular recalibration method. Overall, experiments across losses and datasets demonstrate that using calibration- sensitive procedures yield better uncertainty estimates under dataset shift than the standard practice of using a cross-entropy loss and post-hoc recalibration methods. View details
    Preview abstract Supervised deep learning models have proven to be highly effective in classification of dermatological conditions. These models rely on the availability of abundant labeled training examples. However, in the real world, many dermatological conditions are individually too infrequent for per-condition classification with supervised learning. Although individually infrequent, these conditions may collectively be common and therefore are clinically significant in aggregate. To avoid models generating erroneous outputs on such examples, there remains a considerable unmet need for deep learning systems that can better detect such infrequent conditions. These infrequent `outlier' conditions are seen very rarely (or not at all) during training. In this paper, we frame this task as an out-of-distribution (OOD) detection problem. We set up a benchmark ensuring that outlier conditions are disjoint between model train, validation, and test sets. Unlike most traditional OOD benchmarks which detect dataset distribution shift, we aim at detecting semantic differences, often referred to as near-OOD detection which is a more difficult task. We propose a novel hierarchical outlier detection (HOD) approach, which assigns multiple abstention classes for each training outlier class and jointly performs a coarse classification of inliers \vs{} outliers, along with fine-grained classification of the individual classes. We demonstrate that the proposed HOD outperforms existing techniques for outlier exposure based OOD detection. We also use different state-of-the-art representation learning approaches (BiT-JFT, SimCLR, MICLe) to improve OOD performance and demonstrate the effectiveness of HOD loss for them. Further, we explore different ensembling strategies for OOD detection and propose a diverse ensemble selection process for the best result. We also performed a subgroup analysis over conditions of varying risk levels and different skin types to investigate how OOD performance changes over each subgroup and demonstrated the gains of our framework in comparison to baselines. Furthermore, we go beyond traditional performance metrics and introduce a cost metric to approximate downstream clinical impact. We used this cost metric to compare the proposed method against the baseline, thereby making a stronger case for its effectiveness in real-world deployment scenarios. View details