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Tim G. J. Rudner

Publications and source records attributed to Tim G. J. Rudner.

At least 55 records · Page 3Linked to original sources
arXiv2023

Can Active Sampling Reduce Causal Confusion in Offline Reinforcement Learning?

Causal confusion is a phenomenon where an agent learns a policy that reflects imperfect spurious correlations in the data. Such a policy may falsely appear to be optimal during training if most of the training data contain such spurious correlations. This phenomenon is particularly pronounced in domains such as robotics, with potentially large gaps between the open- and closed-loop performance of an agent. In such settings, causally confused models may appear to perform well according to open-loop metrics during training but fail catastrophically when deployed in the real world. In this paper, we study causal confusion in offline reinforcement learning. We investigate whether selectively sampling appropriate points from a dataset of demonstrations may enable offline reinforcement learning agents to disambiguate the underlying causal mechanisms of the environment, alleviate causal confusion in offline reinforcement learning, and produce a safer model for deployment. To answer this question, we consider a set of tailored offline reinforcement learning datasets that exhibit causal ambiguity and assess the ability of active sampling techniques to reduce causal confusion at evaluation. We provide empirical evidence that uniform and active sampling techniques are able to consistently reduce causal confusion as training progresses and that active sampling is able to do so significantly more efficiently than uniform sampling.

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arXiv2023

Tractable Function-Space Variational Inference in Bayesian Neural Networks

Reliable predictive uncertainty estimation plays an important role in enabling the deployment of neural networks to safety-critical settings. A popular approach for estimating the predictive uncertainty of neural networks is to define a prior distribution over the network parameters, infer an approximate posterior distribution, and use it to make stochastic predictions. However, explicit inference over neural network parameters makes it difficult to incorporate meaningful prior information about the data-generating process into the model. In this paper, we pursue an alternative approach. Recognizing that the primary object of interest in most settings is the distribution over functions induced by the posterior distribution over neural network parameters, we frame Bayesian inference in neural networks explicitly as inferring a posterior distribution over functions and propose a scalable function-space variational inference method that allows incorporating prior information and results in reliable predictive uncertainty estimates. We show that the proposed method leads to state-of-the-art uncertainty estimation and predictive performance on a range of prediction tasks and demonstrate that it performs well on a challenging safety-critical medical diagnosis task in which reliable uncertainty estimation is essential.

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arXiv2023

Continual Learning via Sequential Function-Space Variational Inference

Sequential Bayesian inference over predictive functions is a natural framework for continual learning from streams of data. However, applying it to neural networks has proved challenging in practice. Addressing the drawbacks of existing techniques, we propose an optimization objective derived by formulating continual learning as sequential function-space variational inference. In contrast to existing methods that regularize neural network parameters directly, this objective allows parameters to vary widely during training, enabling better adaptation to new tasks. Compared to objectives that directly regularize neural network predictions, the proposed objective allows for more flexible variational distributions and more effective regularization. We demonstrate that, across a range of task sequences, neural networks trained via sequential function-space variational inference achieve better predictive accuracy than networks trained with related methods while depending less on maintaining a set of representative points from previous tasks.

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arXiv2023

Protein Design with Guided Discrete Diffusion

A popular approach to protein design is to combine a generative model with a discriminative model for conditional sampling. The generative model samples plausible sequences while the discriminative model guides a search for sequences with high fitness. Given its broad success in conditional sampling, classifier-guided diffusion modeling is a promising foundation for protein design, leading many to develop guided diffusion models for structure with inverse folding to recover sequences. In this work, we propose diffusioN Optimized Sampling (NOS), a guidance method for discrete diffusion models that follows gradients in the hidden states of the denoising network. NOS makes it possible to perform design directly in sequence space, circumventing significant limitations of structure-based methods, including scarce data and challenging inverse design. Moreover, we use NOS to generalize LaMBO, a Bayesian optimization procedure for sequence design that facilitates multiple objectives and edit-based constraints. The resulting method, LaMBO-2, enables discrete diffusions and stronger performance with limited edits through a novel application of saliency maps. We apply LaMBO-2 to a real-world protein design task, optimizing antibodies for higher expression yield and binding affinity to several therapeutic targets under locality and developability constraints, attaining a 99% expression rate and 40% binding rate in exploratory in vitro experiments.

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arXiv2023

Should We Learn Most Likely Functions or Parameters?

Standard regularized training procedures correspond to maximizing a posterior distribution over parameters, known as maximum a posteriori (MAP) estimation. However, model parameters are of interest only insomuch as they combine with the functional form of a model to provide a function that can make good predictions. Moreover, the most likely parameters under the parameter posterior do not generally correspond to the most likely function induced by the parameter posterior. In fact, we can re-parametrize a model such that any setting of parameters can maximize the parameter posterior. As an alternative, we investigate the benefits and drawbacks of directly estimating the most likely function implied by the model and the data. We show that this procedure leads to pathological solutions when using neural networks and prove conditions under which the procedure is well-behaved, as well as a scalable approximation. Under these conditions, we find that function-space MAP estimation can lead to flatter minima, better generalization, and improved robustness to overfitting.

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arXiv2023

Informative Priors Improve the Reliability of Multimodal Clinical Data Classification

Machine learning-aided clinical decision support has the potential to significantly improve patient care. However, existing efforts in this domain for principled quantification of uncertainty have largely been limited to applications of ad-hoc solutions that do not consistently improve reliability. In this work, we consider stochastic neural networks and design a tailor-made multimodal data-driven (M2D2) prior distribution over network parameters. We use simple and scalable Gaussian mean-field variational inference to train a Bayesian neural network using the M2D2 prior. We train and evaluate the proposed approach using clinical time-series data in MIMIC-IV and corresponding chest X-ray images in MIMIC-CXR for the classification of acute care conditions. Our empirical results show that the proposed method produces a more reliable predictive model compared to deterministic and Bayesian neural network baselines.

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arXiv2023

Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions

Accelerating the discovery of novel and more effective therapeutics is an important pharmaceutical problem in which deep learning is playing an increasingly significant role. However, real-world drug discovery tasks are often characterized by a scarcity of labeled data and significant covariate shift$\unicode{x2013}\unicode{x2013}$a setting that poses a challenge to standard deep learning methods. In this paper, we present Q-SAVI, a probabilistic model able to address these challenges by encoding explicit prior knowledge of the data-generating process into a prior distribution over functions, presenting researchers with a transparent and probabilistically principled way to encode data-driven modeling preferences. Building on a novel, gold-standard bioactivity dataset that facilitates a meaningful comparison of models in an extrapolative regime, we explore different approaches to induce data shift and construct a challenging evaluation setup. We then demonstrate that using Q-SAVI to integrate contextualized prior knowledge of drug-like chemical space into the modeling process affords substantial gains in predictive accuracy and calibration, outperforming a broad range of state-of-the-art self-supervised pre-training and domain adaptation techniques.

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arXiv2023

Challenges and Opportunities in Offline Reinforcement Learning from Visual Observations

Offline reinforcement learning has shown great promise in leveraging large pre-collected datasets for policy learning, allowing agents to forgo often-expensive online data collection. However, offline reinforcement learning from visual observations with continuous action spaces remains under-explored, with a limited understanding of the key challenges in this complex domain. In this paper, we establish simple baselines for continuous control in the visual domain and introduce a suite of benchmarking tasks for offline reinforcement learning from visual observations designed to better represent the data distributions present in real-world offline RL problems and guided by a set of desiderata for offline RL from visual observations, including robustness to visual distractions and visually identifiable changes in dynamics. Using this suite of benchmarking tasks, we show that simple modifications to two popular vision-based online reinforcement learning algorithms, DreamerV2 and DrQ-v2, suffice to outperform existing offline RL methods and establish competitive baselines for continuous control in the visual domain. We rigorously evaluate these algorithms and perform an empirical evaluation of the differences between state-of-the-art model-based and model-free offline RL methods for continuous control from visual observations. All code and data used in this evaluation are open-sourced to facilitate progress in this domain.

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arXiv2022

Outcome-Driven Reinforcement Learning via Variational Inference

While reinforcement learning algorithms provide automated acquisition of optimal policies, practical application of such methods requires a number of design decisions, such as manually designing reward functions that not only define the task, but also provide sufficient shaping to accomplish it. In this paper, we view reinforcement learning as inferring policies that achieve desired outcomes, rather than as a problem of maximizing rewards. To solve this inference problem, we establish a novel variational inference formulation that allows us to derive a well-shaped reward function which can be learned directly from environment interactions. From the corresponding variational objective, we also derive a new probabilistic Bellman backup operator and use it to develop an off-policy algorithm to solve goal-directed tasks. We empirically demonstrate that this method eliminates the need to hand-craft reward functions for a suite of diverse manipulation and locomotion tasks and leads to effective goal-directed behaviors.

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arXiv2022

On Pathologies in KL-Regularized Reinforcement Learning from Expert Demonstrations

KL-regularized reinforcement learning from expert demonstrations has proved successful in improving the sample efficiency of deep reinforcement learning algorithms, allowing them to be applied to challenging physical real-world tasks. However, we show that KL-regularized reinforcement learning with behavioral reference policies derived from expert demonstrations can suffer from pathological training dynamics that can lead to slow, unstable, and suboptimal online learning. We show empirically that the pathology occurs for commonly chosen behavioral policy classes and demonstrate its impact on sample efficiency and online policy performance. Finally, we show that the pathology can be remedied by non-parametric behavioral reference policies and that this allows KL-regularized reinforcement learning to significantly outperform state-of-the-art approaches on a variety of challenging locomotion and dexterous hand manipulation tasks.

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arXiv2022

Benchmarking Bayesian Deep Learning on Diabetic Retinopathy Detection Tasks

Bayesian deep learning seeks to equip deep neural networks with the ability to precisely quantify their predictive uncertainty, and has promised to make deep learning more reliable for safety-critical real-world applications. Yet, existing Bayesian deep learning methods fall short of this promise; new methods continue to be evaluated on unrealistic test beds that do not reflect the complexities of downstream real-world tasks that would benefit most from reliable uncertainty quantification. We propose the RETINA Benchmark, a set of real-world tasks that accurately reflect such complexities and are designed to assess the reliability of predictive models in safety-critical scenarios. Specifically, we curate two publicly available datasets of high-resolution human retina images exhibiting varying degrees of diabetic retinopathy, a medical condition that can lead to blindness, and use them to design a suite of automated diagnosis tasks that require reliable predictive uncertainty quantification. We use these tasks to benchmark well-established and state-of-the-art Bayesian deep learning methods on task-specific evaluation metrics. We provide an easy-to-use codebase for fast and easy benchmarking following reproducibility and software design principles. We provide implementations of all methods included in the benchmark as well as results computed over 100 TPU days, 20 GPU days, 400 hyperparameter configurations, and evaluation on at least 6 random seeds each.

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arXiv2022

Plex: Towards Reliability using Pretrained Large Model Extensions

A recent trend in artificial intelligence is the use of pretrained models for language and vision tasks, which have achieved extraordinary performance but also puzzling failures. Probing these models' abilities in diverse ways is therefore critical to the field. In this paper, we explore the 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 involving uncertainty (e.g., selective prediction, open set recognition), robust generalization (e.g., accuracy and proper scoring rules such as log-likelihood on in- and out-of-distribution datasets), and adaptation (e.g., active learning, few-shot uncertainty). We devise 10 types of tasks over 40 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, pretrained large model extensions for vision and language modalities, respectively. Plex greatly improves the state-of-the-art across reliability tasks, and simplifies the traditional protocol as it improves the out-of-the-box performance and does not require designing scores or tuning the model for each task. We demonstrate scaling effects over model sizes up to 1B parameters and pretraining dataset sizes up to 4B examples. We also demonstrate Plex's capabilities on challenging tasks including zero-shot open set recognition, active learning, and uncertainty in conversational language understanding.

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arXiv2022

Uncertainty Baselines: Benchmarks for Uncertainty & Robustness in Deep Learning

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.

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arXiv2021

On Signal-to-Noise Ratio Issues in Variational Inference for Deep Gaussian Processes

We show that the gradient estimates used in training Deep Gaussian Processes (DGPs) with importance-weighted variational inference are susceptible to signal-to-noise ratio (SNR) issues. Specifically, we show both theoretically and via an extensive empirical evaluation that the SNR of the gradient estimates for the latent variable's variational parameters decreases as the number of importance samples increases. As a result, these gradient estimates degrade to pure noise if the number of importance samples is too large. To address this pathology, we show how doubly reparameterized gradient estimators, originally proposed for training variational autoencoders, can be adapted to the DGP setting and that the resultant estimators completely remedy the SNR issue, thereby providing more reliable training. Finally, we demonstrate that our fix can lead to consistent improvements in the predictive performance of DGP models.

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arXiv2020

Inter-domain Deep Gaussian Processes

Inter-domain Gaussian processes (GPs) allow for high flexibility and low computational cost when performing approximate inference in GP models. They are particularly suitable for modeling data exhibiting global structure but are limited to stationary covariance functions and thus fail to model non-stationary data effectively. We propose Inter-domain Deep Gaussian Processes, an extension of inter-domain shallow GPs that combines the advantages of inter-domain and deep Gaussian processes (DGPs), and demonstrate how to leverage existing approximate inference methods to perform simple and scalable approximate inference using inter-domain features in DGPs. We assess the performance of our method on a range of regression tasks and demonstrate that it outperforms inter-domain shallow GPs and conventional DGPs on challenging large-scale real-world datasets exhibiting both global structure as well as a high-degree of non-stationarity.

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arXiv2020

VIREL: A Variational Inference Framework for Reinforcement Learning

Applying probabilistic models to reinforcement learning (RL) enables the application of powerful optimisation tools such as variational inference to RL. However, existing inference frameworks and their algorithms pose significant challenges for learning optimal policies, e.g., the absence of mode capturing behaviour in pseudo-likelihood methods and difficulties learning deterministic policies in maximum entropy RL based approaches. We propose VIREL, a novel, theoretically grounded probabilistic inference framework for RL that utilises a parametrised action-value function to summarise future dynamics of the underlying MDP. This gives VIREL a mode-seeking form of KL divergence, the ability to learn deterministic optimal polices naturally from inference and the ability to optimise value functions and policies in separate, iterative steps. In applying variational expectation-maximisation to VIREL we thus show that the actor-critic algorithm can be reduced to expectation-maximisation, with policy improvement equivalent to an E-step and policy evaluation to an M-step. We then derive a family of actor-critic methods from VIREL, including a scheme for adaptive exploration. Finally, we demonstrate that actor-critic algorithms from this family outperform state-of-the-art methods based on soft value functions in several domains.

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arXiv2019

A Systematic Comparison of Bayesian Deep Learning Robustness in Diabetic Retinopathy Tasks

Evaluation of Bayesian deep learning (BDL) methods is challenging. We often seek to evaluate the methods' robustness and scalability, assessing whether new tools give `better' uncertainty estimates than old ones. These evaluations are paramount for practitioners when choosing BDL tools on-top of which they build their applications. Current popular evaluations of BDL methods, such as the UCI experiments, are lacking: Methods that excel with these experiments often fail when used in application such as medical or automotive, suggesting a pertinent need for new benchmarks in the field. We propose a new BDL benchmark with a diverse set of tasks, inspired by a real-world medical imaging application on \emph{diabetic retinopathy diagnosis}. Visual inputs (512x512 RGB images of retinas) are considered, where model uncertainty is used for medical pre-screening---i.e. to refer patients to an expert when model diagnosis is uncertain. Methods are then ranked according to metrics derived from expert-domain to reflect real-world use of model uncertainty in automated diagnosis. We develop multiple tasks that fall under this application, including out-of-distribution detection and robustness to distribution shift. We then perform a systematic comparison of well-tuned BDL techniques on the various tasks. From our comparison we conclude that some current techniques which solve benchmarks such as UCI `overfit' their uncertainty to the dataset---when evaluated on our benchmark these underperform in comparison to simpler baselines. The code for the benchmark, its baselines, and a simple API for evaluating new BDL tools are made available at https://github.com/oatml/bdl-benchmarks.

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arXiv2019

The StarCraft Multi-Agent Challenge

In the last few years, deep multi-agent reinforcement learning (RL) has become a highly active area of research. A particularly challenging class of problems in this area is partially observable, cooperative, multi-agent learning, in which teams of agents must learn to coordinate their behaviour while conditioning only on their private observations. This is an attractive research area since such problems are relevant to a large number of real-world systems and are also more amenable to evaluation than general-sum problems. Standardised environments such as the ALE and MuJoCo have allowed single-agent RL to move beyond toy domains, such as grid worlds. However, there is no comparable benchmark for cooperative multi-agent RL. As a result, most papers in this field use one-off toy problems, making it difficult to measure real progress. In this paper, we propose the StarCraft Multi-Agent Challenge (SMAC) as a benchmark problem to fill this gap. SMAC is based on the popular real-time strategy game StarCraft II and focuses on micromanagement challenges where each unit is controlled by an independent agent that must act based on local observations. We offer a diverse set of challenge maps and recommendations for best practices in benchmarking and evaluations. We also open-source a deep multi-agent RL learning framework including state-of-the-art algorithms. We believe that SMAC can provide a standard benchmark environment for years to come. Videos of our best agents for several SMAC scenarios are available at: https://youtu.be/VZ7zmQ_obZ0.

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