arXiv subjects

Yarin Gal

Publications and source records attributed to Yarin Gal.

At least 145 records · Page 8Linked to original sources

arXiv2021

Improving black-box optimization in VAE latent space using decoder uncertainty

Optimization in the latent space of variational autoencoders is a promising approach to generate high-dimensional discrete objects that maximize an expensive black-box property (e.g., drug-likeness in molecular generation, function approximation with arithmetic expressions). However, existing methods lack robustness as they may decide to explore areas of the latent space for which no data was available during training and where the decoder can be unreliable, leading to the generation of unrealistic or invalid objects. We propose to leverage the epistemic uncertainty of the decoder to guide the optimization process. This is not trivial though, as a naive estimation of uncertainty in the high-dimensional and structured settings we consider would result in high estimator variance. To solve this problem, we introduce an importance sampling-based estimator that provides more robust estimates of epistemic uncertainty. Our uncertainty-guided optimization approach does not require modifications of the model architecture nor the training process. It produces samples with a better trade-off between black-box objective and validity of the generated samples, sometimes improving both simultaneously. We illustrate these advantages across several experimental settings in digit generation, arithmetic expression approximation and molecule generation for drug design.

cs.LG↗

arXiv2021

Can convolutional ResNets approximately preserve input distances? A frequency analysis perspective

ResNets constrained to be bi-Lipschitz, that is, approximately distance preserving, have been a crucial component of recently proposed techniques for deterministic uncertainty quantification in neural models. We show that theoretical justifications for recent regularisation schemes trying to enforce such a constraint suffer from a crucial flaw -- the theoretical link between the regularisation scheme used and bi-Lipschitzness is only valid under conditions which do not hold in practice, rendering existing theory of limited use, despite the strong empirical performance of these models. We provide a theoretical explanation for the effectiveness of these regularisation schemes using a frequency analysis perspective, showing that under mild conditions these schemes will enforce a lower Lipschitz bound on the low-frequency projection of images. We then provide empirical evidence supporting our theoretical claims, and perform further experiments which demonstrate that our broader conclusions appear to hold when some of the mathematical assumptions of our proof are relaxed, corresponding to the setup used in prior work. In addition, we present a simple constructive algorithm to search for counter examples to the distance preservation condition, and discuss possible implications of our theory for future model design.

cs.LG↗

arXiv2021

Active Testing: Sample-Efficient Model Evaluation

We introduce a new framework for sample-efficient model evaluation that we call active testing. While approaches like active learning reduce the number of labels needed for model training, existing literature largely ignores the cost of labeling test data, typically unrealistically assuming large test sets for model evaluation. This creates a disconnect to real applications, where test labels are important and just as expensive, e.g. for optimizing hyperparameters. Active testing addresses this by carefully selecting the test points to label, ensuring model evaluation is sample-efficient. To this end, we derive theoretically-grounded and intuitive acquisition strategies that are specifically tailored to the goals of active testing, noting these are distinct to those of active learning. As actively selecting labels introduces a bias; we further show how to remove this bias while reducing the variance of the estimator at the same time. Active testing is easy to implement and can be applied to any supervised machine learning method. We demonstrate its effectiveness on models including WideResNets and Gaussian processes on datasets including Fashion-MNIST and CIFAR-100.

stat.ML↗

arXiv2021

PsiPhi-Learning: Reinforcement Learning with Demonstrations using Successor Features and Inverse Temporal Difference Learning

We study reinforcement learning (RL) with no-reward demonstrations, a setting in which an RL agent has access to additional data from the interaction of other agents with the same environment. However, it has no access to the rewards or goals of these agents, and their objectives and levels of expertise may vary widely. These assumptions are common in multi-agent settings, such as autonomous driving. To effectively use this data, we turn to the framework of successor features. This allows us to disentangle shared features and dynamics of the environment from agent-specific rewards and policies. We propose a multi-task inverse reinforcement learning (IRL) algorithm, called \emph{inverse temporal difference learning} (ITD), that learns shared state features, alongside per-agent successor features and preference vectors, purely from demonstrations without reward labels. We further show how to seamlessly integrate ITD with learning from online environment interactions, arriving at a novel algorithm for reinforcement learning with demonstrations, called $ΨΦ$-learning (pronounced `Sci-Fi'). We provide empirical evidence for the effectiveness of $ΨΦ$-learning as a method for improving RL, IRL, imitation, and few-shot transfer, and derive worst-case bounds for its performance in zero-shot transfer to new tasks.

cs.LG↗

arXiv2021

Speedy Performance Estimation for Neural Architecture Search

Reliable yet efficient evaluation of generalisation performance of a proposed architecture is crucial to the success of neural architecture search (NAS). Traditional approaches face a variety of limitations: training each architecture to completion is prohibitively expensive, early stopped validation accuracy may correlate poorly with fully trained performance, and model-based estimators require large training sets. We instead propose to estimate the final test performance based on a simple measure of training speed. Our estimator is theoretically motivated by the connection between generalisation and training speed, and is also inspired by the reformulation of a PAC-Bayes bound under the Bayesian setting. Our model-free estimator is simple, efficient, and cheap to implement, and does not require hyperparameter-tuning or surrogate training before deployment. We demonstrate on various NAS search spaces that our estimator consistently outperforms other alternatives in achieving better correlation with the true test performance rankings. We further show that our estimator can be easily incorporated into both query-based and one-shot NAS methods to improve the speed or quality of the search.

stat.ML↗

arXiv2021

Radial Bayesian Neural Networks: Beyond Discrete Support In Large-Scale Bayesian Deep Learning

We propose Radial Bayesian Neural Networks (BNNs): a variational approximate posterior for BNNs which scales well to large models while maintaining a distribution over weight-space with full support. Other scalable Bayesian deep learning methods, like MC dropout or deep ensembles, have discrete support-they assign zero probability to almost all of the weight-space. Unlike these discrete support methods, Radial BNNs' full support makes them suitable for use as a prior for sequential inference. In addition, they solve the conceptual challenges with the a priori implausibility of weight distributions with discrete support. The Radial BNN is motivated by avoiding a sampling problem in 'mean-field' variational inference (MFVI) caused by the so-called 'soap-bubble' pathology of multivariate Gaussians. We show that, unlike MFVI, Radial BNNs are robust to hyperparameters and can be efficiently applied to a challenging real-world medical application without needing ad-hoc tweaks and intensive tuning. In fact, in this setting Radial BNNs out-perform discrete-support methods like MC dropout. Lastly, by using Radial BNNs as a theoretically principled, robust alternative to MFVI we make significant strides in a Bayesian continual learning evaluation.

stat.ML↗

arXiv2021

On Statistical Bias In Active Learning: How and When To Fix It

Active learning is a powerful tool when labelling data is expensive, but it introduces a bias because the training data no longer follows the population distribution. We formalize this bias and investigate the situations in which it can be harmful and sometimes even helpful. We further introduce novel corrective weights to remove bias when doing so is beneficial. Through this, our work not only provides a useful mechanism that can improve the active learning approach, but also an explanation of the empirical successes of various existing approaches which ignore this bias. In particular, we show that this bias can be actively helpful when training overparameterized models -- like neural networks -- with relatively little data.

stat.ML↗

arXiv2021

PowerEvaluationBALD: Efficient Evaluation-Oriented Deep (Bayesian) Active Learning with Stochastic Acquisition Functions

We develop BatchEvaluationBALD, a new acquisition function for deep Bayesian active learning, as an expansion of BatchBALD that takes into account an evaluation set of unlabeled data, for example, the pool set. We also develop a variant for the non-Bayesian setting, which we call Evaluation Information Gain. To reduce computational requirements and allow these methods to scale to larger acquisition batch sizes, we introduce stochastic acquisition functions that use importance sampling of tempered acquisition scores. We call this method PowerEvaluationBALD. We show in a few initial experiments that PowerEvaluationBALD works on par with BatchEvaluationBALD, which outperforms BatchBALD on Repeated MNIST (MNISTx2), while massively reducing the computational requirements compared to BatchBALD or BatchEvaluationBALD.

cs.LG↗

arXiv2021

Uncertainty Quantification for Virtual Diagnostic of Particle Accelerators

Virtual Diagnostic (VD) is a computational tool based on deep learning that can be used to predict a diagnostic output. VDs are especially useful in systems where measuring the output is invasive, limited, costly or runs the risk of altering the output. Given a prediction, it is necessary to relay how reliable that prediction is, i.e. quantify the uncertainty of the prediction. In this paper, we use ensemble methods and quantile regression neural networks to explore different ways of creating and analyzing prediction's uncertainty on experimental data from the Linac Coherent Light Source at SLAC National Lab. We aim to accurately and confidently predict the current profile or longitudinal phase space images of the electron beam. The ability to make informed decisions under uncertainty is crucial for reliable deployment of deep learning tools on safety-critical systems as particle accelerators.

physics.acc-ph↗

arXiv2021

Learning Invariant Representations for Reinforcement Learning without Reconstruction

We study how representation learning can accelerate reinforcement learning from rich observations, such as images, without relying either on domain knowledge or pixel-reconstruction. Our goal is to learn representations that both provide for effective downstream control and invariance to task-irrelevant details. Bisimulation metrics quantify behavioral similarity between states in continuous MDPs, which we propose using to learn robust latent representations which encode only the task-relevant information from observations. Our method trains encoders such that distances in latent space equal bisimulation distances in state space. We demonstrate the effectiveness of our method at disregarding task-irrelevant information using modified visual MuJoCo tasks, where the background is replaced with moving distractors and natural videos, while achieving SOTA performance. We also test a first-person highway driving task where our method learns invariance to clouds, weather, and time of day. Finally, we provide generalization results drawn from properties of bisimulation metrics, and links to causal inference.

cs.LG↗

arXiv2021

Improving compute efficacy frontiers with SliceOut

Pushing forward the compute efficacy frontier in deep learning is critical for tasks that require frequent model re-training or workloads that entail training a large number of models. We introduce SliceOut -- a dropout-inspired scheme designed to take advantage of GPU memory layout to train deep learning models faster without impacting final test accuracy. By dropping contiguous sets of units at random, our method realises training speedups through (1) fast memory access and matrix multiplication of smaller tensors, and (2) memory savings by avoiding allocating memory to zero units in weight gradients and activations. At test time, turning off SliceOut performs an implicit ensembling across a linear number of architectures that preserves test accuracy. We demonstrate 10-40% speedups and memory reduction with Wide ResNets, EfficientNets, and Transformer models, with minimal to no loss in accuracy. This leads to faster processing of large computational workloads overall, and significantly reduce the resulting energy consumption and CO2emissions.

cs.LG↗

arXiv2021

Generating Interpretable Counterfactual Explanations By Implicit Minimisation of Epistemic and Aleatoric Uncertainties

Counterfactual explanations (CEs) are a practical tool for demonstrating why machine learning classifiers make particular decisions. For CEs to be useful, it is important that they are easy for users to interpret. Existing methods for generating interpretable CEs rely on auxiliary generative models, which may not be suitable for complex datasets, and incur engineering overhead. We introduce a simple and fast method for generating interpretable CEs in a white-box setting without an auxiliary model, by using the predictive uncertainty of the classifier. Our experiments show that our proposed algorithm generates more interpretable CEs, according to IM1 scores, than existing methods. Additionally, our approach allows us to estimate the uncertainty of a CE, which may be important in safety-critical applications, such as those in the medical domain.

cs.LG↗

arXiv2021

Liberty or Depth: Deep Bayesian Neural Nets Do Not Need Complex Weight Posterior Approximations

We challenge the longstanding assumption that the mean-field approximation for variational inference in Bayesian neural networks is severely restrictive, and show this is not the case in deep networks. We prove several results indicating that deep mean-field variational weight posteriors can induce similar distributions in function-space to those induced by shallower networks with complex weight posteriors. We validate our theoretical contributions empirically, both through examination of the weight posterior using Hamiltonian Monte Carlo in small models and by comparing diagonal- to structured-covariance in large settings. Since complex variational posteriors are often expensive and cumbersome to implement, our results suggest that using mean-field variational inference in a deeper model is both a practical and theoretically justified alternative to structured approximations.

cs.LG↗

arXiv2021

Robustness to Pruning Predicts Generalization in Deep Neural Networks

Existing generalization measures that aim to capture a model's simplicity based on parameter counts or norms fail to explain generalization in overparameterized deep neural networks. In this paper, we introduce a new, theoretically motivated measure of a network's simplicity which we call prunability: the smallest \emph{fraction} of the network's parameters that can be kept while pruning without adversely affecting its training loss. We show that this measure is highly predictive of a model's generalization performance across a large set of convolutional networks trained on CIFAR-10, does not grow with network size unlike existing pruning-based measures, and exhibits high correlation with test set loss even in a particularly challenging double descent setting. Lastly, we show that the success of prunability cannot be explained by its relation to known complexity measures based on models' margin, flatness of minima and optimization speed, finding that our new measure is similar to -- but more predictive than -- existing flatness-based measures, and that its predictions exhibit low mutual information with those of other baselines.

cs.LG↗

arXiv2021

Physics-informed GANs for Coastal Flood Visualization

As climate change increases the intensity of natural disasters, society needs better tools for adaptation. Floods, for example, are the most frequent natural disaster, but during hurricanes the area is largely covered by clouds and emergency managers must rely on nonintuitive flood visualizations for mission planning. To assist these emergency managers, we have created a deep learning pipeline that generates visual satellite images of current and future coastal flooding. We advanced a state-of-the-art GAN called pix2pixHD, such that it produces imagery that is physically-consistent with the output of an expert-validated storm surge model (NOAA SLOSH). By evaluating the imagery relative to physics-based flood maps, we find that our proposed framework outperforms baseline models in both physical-consistency and photorealism. While this work focused on the visualization of coastal floods, we envision the creation of a global visualization of how climate change will shape our earth.

cs.CV↗

arXiv2021

Global Earth Magnetic Field Modeling and Forecasting with Spherical Harmonics Decomposition

Modeling and forecasting the solar wind-driven global magnetic field perturbations is an open challenge. Current approaches depend on simulations of computationally demanding models like the Magnetohydrodynamics (MHD) model or sampling spatially and temporally through sparse ground-based stations (SuperMAG). In this paper, we develop a Deep Learning model that forecasts in Spherical Harmonics space 2, replacing reliance on MHD models and providing global coverage at one minute cadence, improving over the current state-of-the-art which relies on feature engineering. We evaluate the performance in SuperMAG dataset (improved by 14.53%) and MHD simulations (improved by 24.35%). Additionally, we evaluate the extrapolation performance of the spherical harmonics reconstruction based on sparse ground-based stations (SuperMAG), showing that spherical harmonics can reliably reconstruct the global magnetic field as evaluated on MHD simulation.

physics.geo-ph↗

arXiv2021

Multi-Channel Auto-Calibration for the Atmospheric Imaging Assembly using Machine Learning

Solar activity plays a quintessential role in influencing the interplanetary medium and space-weather around the Earth. Remote sensing instruments onboard heliophysics space missions provide a pool of information about the Sun's activity via the measurement of its magnetic field and the emission of light from the multi-layered, multi-thermal, and dynamic solar atmosphere. Extreme UV (EUV) wavelength observations from space help in understanding the subtleties of the outer layers of the Sun, namely the chromosphere and the corona. Unfortunately, such instruments, like the Atmospheric Imaging Assembly (AIA) onboard NASA's Solar Dynamics Observatory (SDO), suffer from time-dependent degradation, reducing their sensitivity. Current state-of-the-art calibration techniques rely on periodic sounding rockets, which can be infrequent and rather unfeasible for deep-space missions. We present an alternative calibration approach based on convolutional neural networks (CNNs). We use SDO-AIA data for our analysis. Our results show that CNN-based models could comprehensively reproduce the sounding rocket experiments' outcomes within a reasonable degree of accuracy, indicating that it performs equally well compared with the current techniques. Furthermore, a comparison with a standard "astronomer's technique" baseline model reveals that the CNN approach significantly outperforms this baseline. Our approach establishes the framework for a novel technique to calibrate EUV instruments and advance our understanding of the cross-channel relation between different EUV channels.

astro-ph.SR↗

arXiv2021

Capsule Networks -- A Probabilistic Perspective

'Capsule' models try to explicitly represent the poses of objects, enforcing a linear relationship between an object's pose and that of its constituent parts. This modelling assumption should lead to robustness to viewpoint changes since the sub-object/super-object relationships are invariant to the poses of the object. We describe a probabilistic generative model which encodes such capsule assumptions, clearly separating the generative parts of the model from the inference mechanisms. With a variational bound we explore the properties of the generative model independently of the approximate inference scheme, and gain insights into failures of the capsule assumptions and inference amortisation. We experimentally demonstrate the applicability of our unified objective, and demonstrate the use of test time optimisation to solve problems inherent to amortised inference in our model.

cs.LG↗