Yarin Gal

TMLR Journal 2026 Journal Article

Open Technical Problems in Open-Weight AI Model Risk Management

• Stephen Casper
• Kyle O'Brien
• Shayne Longpre
• Elizabeth Seger
• Kevin Klyman
• Rishi Bommasani
• Aniruddha Nrusimha
• Ilia Shumailov

Frontier AI models with openly available weights are steadily becoming more powerful and widely adopted. However, compared to proprietary models, open-weight models pose different opportunities and challenges for effective risk management. For example, they allow for more open research and testing. However, managing their risks is also challenging because they can be modified arbitrarily, used without oversight, and spread irreversibly. Currently, there is limited research on safety tooling specific to open-weight models. Addressing these gaps will be key to both realizing their benefits and mitigating their harms. In this paper, we present 16 open technical challenges for open-weight model safety involving training data, training algorithms, evaluations, deployment, and ecosystem monitoring. We conclude by discussing the nascent state of the field, emphasizing that openness about research, methods, and evaluations -- not just weights -- will be key to building a rigorous science of open-weight model risk management.

ICLR Conference 2025 Conference Paper

AgentHarm: A Benchmark for Measuring Harmfulness of LLM Agents

• Maksym Andriushchenko
• Alexandra Souly
• Mateusz Dziemian
• Derek Duenas
• Maxwell Lin
• Justin Wang
• Dan Hendrycks
• Andy Zou

The robustness of LLMs to jailbreak attacks, where users design prompts to circumvent safety measures and misuse model capabilities, has been studied primarily for LLMs acting as simple chatbots. Meanwhile, LLM agents---which use external tools and can execute multi-stage tasks---may pose a greater risk if misused, but their robustness remains underexplored. To facilitate research on LLM agent misuse, we propose a new benchmark called AgentHarm. The benchmark includes a diverse set of 110 explicitly malicious agent tasks (440 with augmentations), covering 11 harm categories including fraud, cybercrime, and harassment. In addition to measuring whether models refuse harmful agentic requests, scoring well on AgentHarm requires jailbroken agents to maintain their capabilities following an attack to complete a multi-step task. We evaluate a range of leading LLMs, and find (1) leading LLMs are surprisingly complaint with malicious agent requests without jailbreaking, (2) simple universal jailbreak strings can be adapted to effectively jailbreak agents, and (3) these jailbreaks enable coherent and malicious multi-step agent behavior and retain model capabilities. To enable simple and reliable evaluation of attacks and defenses for LLM-based agents, we publicly release AgentHarm at https://huggingface.co/datasets/ai-safety-institute/AgentHarm.

TMLR Journal 2025 Journal Article

Explaining Explainability: Recommendations for Effective Use of Concept Activation Vectors

• Angus Nicolson
• Lisa Schut
• Alison Noble
• Yarin Gal

Concept-based explanations translate the internal representations of deep learning models into a language that humans are familiar with: concepts. One popular method for finding concepts is Concept Activation Vectors (CAVs), which are learnt using a probe dataset of concept exemplars. In this work, we investigate three properties of CAVs: (1) inconsistency across layers, (2) entanglement with other concepts, and (3) spatial dependency. Each property provides both challenges and opportunities in interpreting models. We introduce tools designed to detect the presence of these properties, provide insight into how each property can lead to misleading explanations, and provide recommendations to mitigate their impact. To demonstrate practical applications, we apply our recommendations to a melanoma classification task, showing how entanglement can lead to uninterpretable results and that the choice of negative probe set can have a substantial impact on the meaning of a CAV. Further, we show that understanding these properties can be used to our advantage. For example, we introduce spatially dependent CAVs to test if a model is translation invariant with respect to a specific concept and class. Our experiments are performed on natural images (ImageNet), skin lesions (ISIC 2019), and a new synthetic dataset, Elements. Elements is designed to capture a known ground truth relationship between concepts and classes. We release this dataset to facilitate further research in understanding and evaluating interpretability methods.

NeurIPS Conference 2025 Conference Paper

Fundamental Limitations in Pointwise Defences of LLM Finetuning APIs

• Xander Davies
• Eric Winsor
• Alexandra Souly
• Tomek Korbak
• Robert Kirk
• Christian Schroeder de Witt
• Yarin Gal

LLM developers deploy technical mitigations to prevent fine-tuning misuse attacks, attacks in which adversaries evade safeguards by fine-tuning the model using a public API. Previous work has established several successful attacks against specific fine-tuning API defences; however, prior attacks training and/or inference samples can be easily flagged as suspicious. In this work, we show that defences of fine-tuning APIs that seek to detect individual harmful training or inference samples ('pointwise' detection) are fundamentally limited in their ability to prevent fine-tuning attacks. We demonstrate a class of 'pointwise-undetectable' attacks that repurpose semantic or syntactic variations in benign model outputs to covertly transmit dangerous knowledge. Our attacks are composed solely of unsuspicious benign samples that can be collected from the model before fine-tuning, meaning training and inference samples are all individually benign and low-perplexity. We test our attacks against the OpenAI fine-tuning API, finding they succeed in eliciting answers to harmful multiple-choice questions, and that they evade an enhanced monitoring system we design that successfully detects other fine-tuning attacks. Our results showing fundamental limitations of defending against pointwise attacks suggest focusing research efforts on mitigations towards multi-point defences.

NeurIPS Conference 2025 Conference Paper

Measuring what Matters: Construct Validity in Large Language Model Benchmarks

• Andrew M. Bean
• Ryan Othniel Kearns
• Angelika Romanou
• Franziska Sofia Hafner
• Harry Mayne
• Jan Batzner
• Negar Foroutan Eghlidi
• Chris Schmitz

Evaluating large language models (LLMs) is crucial for both assessing their capabilities and identifying safety or robustness issues prior to deployment. Reliably measuring abstract and complex phenomena such as safety' and robustness' requires strong construct validity, that is, having measures that represent what matters to the phenomenon. With a team of 29 expert reviewers, we conduct a systematic review of 445 LLM benchmarks from leading conferences in natural language processing and machine learning. Across the reviewed articles, we find patterns related to the measured phenomena, tasks, and scoring metrics which undermine the validity of the resulting claims. To address these shortcomings, we provide eight key recommendations and detailed actionable guidance to researchers and practitioners in developing LLM benchmarks.

NeurIPS Conference 2025 Conference Paper

Memo: Training Memory-Efficient Embodied Agents with Reinforcement Learning

• Gunshi Gupta
• Karmesh Yadav
• Zsolt Kira
• Yarin Gal
• Rahaf Aljundi

To enable embodied agents to operate effectively over extended timeframes, it is crucial to develop models that form and access memories to stay contextualized in their environment. In the current paradigm of training transformer-based policies for embodied sequential decision-making tasks, visual inputs often overwhelm the context limits of transformers, while humans can maintain and utilize a lifetime of experience compressed as memories. Significant compression is possible in principle, as much of the input is irrelevant and can be abstracted. However, existing approaches predominantly focus on either recurrent models with fixed-size memory or transformers with full-context reliance. In this work, we propose Memo, a transformer-based architecture and training recipe for reinforcement learning (RL) on memory-intensive, long-horizon tasks. Memo incorporates the creation and retrieval of memory by interleaving periodic summarization tokens with the inputs of a model during training. We demonstrate Memo’s effectiveness on a grid-world meta-RL benchmark and a multi-object navigation task in photo-realistic indoor settings. Memo outperforms naive long-context transformer baselines while being more compute and storage efficient. Additionally, Memo generalizes better to longer contexts at inference time and remains robust in streaming settings, where historical context must be truncated to fit inference constraints.

NeurIPS Conference 2025 Conference Paper

MIP against Agent: Malicious Image Patches Hijacking Multimodal OS Agents

• Lukas Aichberger
• Alasdair Paren
• Guohao Li
• Philip Torr
• Yarin Gal
• Adel Bibi

Recent advances in operating system (OS) agents have enabled vision-language models (VLMs) to directly control a user’s computer. Unlike conventional VLMs that passively output text, OS agents autonomously perform computer-based tasks in response to a single user prompt. OS agents do so by capturing, parsing, and analysing screenshots and executing low-level actions via application programming interfaces (APIs), such as mouse clicks and keyboard inputs. This direct interaction with the OS significantly raises the stakes, as failures or manipulations can have immediate and tangible consequences. In this work, we uncover a novel attack vector against these OS agents: Malicious Image Patches (MIPs), adversarially perturbed screen regions that, when captured by an OS agent, induce it to perform harmful actions by exploiting specific APIs. For instance, a MIP can be embedded in a desktop wallpaper or shared on social media to cause an OS agent to exfiltrate sensitive user data. We show that MIPs generalise across user prompts and screen configurations, and that they can hijack multiple OS agents even during the execution of benign instructions. These findings expose critical security vulnerabilities in OS agents that have to be carefully addressed before their widespread deployment.

TMLR Journal 2025 Journal Article

Model Tampering Attacks Enable More Rigorous Evaluations of LLM Capabilities

• Zora Che
• Stephen Casper
• Robert Kirk
• Anirudh Satheesh
• Stewart Slocum
• Lev E McKinney
• Rohit Gandikota
• Aidan Ewart

Evaluations of large language model (LLM) risks and capabilities are increasingly being incorporated into AI risk management and governance frameworks. Currently, most risk evaluations are conducted by designing inputs that elicit harmful behaviors from the system. However, this approach suffers from two limitations. First, input-output evaluations cannot fully evaluate realistic risks from open-weight models. Second, the behaviors identified during any particular input-output evaluation can only lower-bound the model's worst-possible-case input-output behavior. As a complementary method for eliciting harmful behaviors, we propose evaluating LLMs with model tampering attacks which allow for modifications to latent activations or weights. We pit state-of-the-art techniques for removing harmful LLM capabilities against a suite of 5 input-space and 6 model tampering attacks. In addition to benchmarking these methods against each other, we show that (1) model resilience to capability elicitation attacks lies on a low-dimensional robustness subspace; (2) the success rate of model tampering attacks can empirically predict and offer conservative estimates for the success of held-out input-space attacks; and (3) state-of-the-art unlearning methods can easily be undone within 16 steps of fine-tuning. Together, these results highlight the difficulty of suppressing harmful LLM capabilities and show that model tampering attacks enable substantially more rigorous evaluations than input-space attacks alone.

ICML Conference 2025 Conference Paper

Protriever: End-to-End Differentiable Protein Homology Search for Fitness Prediction

• Ruben Weitzman
• Peter Mørch Groth
• Lood van Niekerk
• Aoi Otani
• Yarin Gal
• Debora S. Marks
• Pascal Notin

Retrieving homologous protein sequences is essential for a broad range of protein modeling tasks such as fitness prediction, protein design, structure modeling, and protein-protein interactions. Traditional workflows have relied on a two-step process: first retrieving homologs via Multiple Sequence Alignments (MSA), then training mod- els on one or more of these alignments. However, MSA-based retrieval is computationally expensive, struggles with highly divergent sequences or complex insertions & deletions patterns, and operates independently of the downstream modeling objective. We introduce Protriever, an end-to-end differentiable framework that learns to retrieve relevant homologs while simultaneously training for the target task. When applied to protein fitness prediction, Protriever achieves state-of-the-art performance compared to sequence-based models that rely on MSA-based homolog retrieval, while being two orders of magnitude faster through efficient vector search. Protriever is both architecture and task-agnostic, and can flexibly adapt to different retrieval strategies and protein databases at inference time – offering a scalable alternative to alignment-centric approaches.

NeurIPS Conference 2025 Conference Paper

Scaling Up Active Testing to Large Language Models

• Gabrielle Berrada
• Jannik Kossen
• Freddie Bickford Smith
• Muhammed Razzak
• Yarin Gal
• Thomas Rainforth

Active testing enables label-efficient evaluation of predictive models through careful data acquisition, but it can pose a significant computational cost. We identify cost-saving measures that enable active testing to be scaled up to large language models (LLMs). In particular we show that the surrogate model used to guide data acquisition can be constructed cheaply using in-context learning, does not require updating within an active-testing loop, and can be smaller than the target model. We even find we can make good data-acquisition decisions without making predictions with the target model. As a result we are able to achieve much more accurate evaluations of LLM performance relative to using randomly acquired data. We additionally introduce a bootstrap estimator of evaluation error, which we show to be a useful indicator of how well active testing is working within a single run.

NeurIPS Conference 2025 Conference Paper

SECODEPLT: A Unified Benchmark for Evaluating the Security Risks and Capabilities of Code GenAI

• Yuzhou Nie
• Zhun Wang
• Yu Yang
• Ruizhe Jiang
• Yuheng Tang
• Xander Davies
• Yarin Gal
• Bo Li

Existing benchmarks for evaluating the security risks and capabilities (e. g. , vulnerability detection) of code-generating large language models (LLMs) face several key limitations: (1) limited coverage of risk and capabilities; (2) reliance on static evaluation metrics such as LLM judgments or rule-based detection, which lack the precision of dynamic analysis; and(3) a trade-off between data quality and benchmark scale. To address these challenges, we introduce a general and scalable benchmark construction framework that begins with manually validated, high-quality seed examples and expands them via targeted mutations. Each mutated sample retains the seed’s security semantics while providing diverse, unseen instances. The resulting benchmark bundles every artifact required for dynamic evaluation, including prompts, vulnerable and patched code, test cases, and ground-truth proofs of concept, enabling rigorous measurement of insecure coding, vulnerability detection, and patch generation. Applying this framework to Python, C/C++, and Java, we build SECODEPLT, a dataset of more than 5. 9k samples spanning 44 CWE-based risk categories and three security capabilities. Compared with state-of-the-art benchmarks, SECODEPLT offers broader coverage, higher data fidelity, and substantially greater scale. We use SECODEPLT to evaluate leading code-generation LLMs and agents, revealing their strengths and weaknesses in both generating secure code and identifying or fixing vulnerabilities. We provide our code in \url{https: //github. com/ucsb-mlsec/SeCodePLT}, data in \url{https: //huggingface. co/datasets/UCSB-SURFI/SeCodePLT}

NeurIPS Conference 2025 Conference Paper

Security Challenges in AI Agent Deployment: Insights from a Large Scale Public Competition

• Andy Zou
• Maxwell Lin
• Eliot Jones
• Micha Nowak
• Mateusz Dziemian
• Nick Winter
• Valent Nathanael
• Ayla Croft

AI agents are rapidly being deployed across diverse industries, but can they adhere to deployment policies under attacks? We organized a one-month red teaming challenge---the largest of its kind to date---involving expert red teamers attempting to elicit policy violations from AI agents powered by $22$ frontier LLMs. Our challenge collected $1. 8$ million prompt injection attacks, resulting in over $60, 000$ documented successful policy violations, revealing critical vulnerabilities. Utilizing this extensive data, we construct a challenging AI agent red teaming benchmark, currently achieving near $100\%$ attack success rates across all tested agents and associated policies. Our further analysis reveals high transferability and universality of successful attacks, underscoring the scale and criticality of existing AI agent vulnerabilities. We also observe minimal correlation between agent robustness and factors such as model capability, size, or inference compute budget, highlighting the necessity of substantial improvements in defense. We hope our benchmark and insights drive further research toward more secure and reliable AI agents.

NeurIPS Conference 2025 Conference Paper

Temporal-Difference Variational Continual Learning

• Luckeciano Carvalho Melo
• Alessandro Abate
• Yarin Gal

Machine Learning models in real-world applications must continuously learn new tasks to adapt to shifts in the data-generating distribution. Yet, for Continual Learning (CL), models often struggle to balance learning new tasks (plasticity) with retaining previous knowledge (memory stability). Consequently, they are susceptible to Catastrophic Forgetting, which degrades performance and undermines the reliability of deployed systems. In the Bayesian CL literature, variational methods tackle this challenge by employing a learning objective that recursively updates the posterior distribution while constraining it to stay close to its previous estimate. Nonetheless, we argue that these methods may be ineffective due to compounding approximation errors over successive recursions. To mitigate this, we propose new learning objectives that integrate the regularization effects of multiple previous posterior estimations, preventing individual errors from dominating future posterior updates and compounding over time. We reveal insightful connections between these objectives and Temporal-Difference methods, a popular learning mechanism in Reinforcement Learning and Neuroscience. Experiments on challenging CL benchmarks show that our approach effectively mitigates Catastrophic Forgetting, outperforming strong Variational CL methods.

ICML Conference 2024 Conference Paper

Challenges and Considerations in the Evaluation of Bayesian Causal Discovery

• Amir Mohammad Karimi-Mamaghan
• Panagiotis Tigas
• Karl Henrik Johansson
• Yarin Gal
• Yashas Annadani
• Stefan Bauer

Representing uncertainty in causal discovery is a crucial component for experimental design, and more broadly, for safe and reliable causal decision making. Bayesian Causal Discovery (BCD) offers a principled approach to encapsulating this uncertainty. Unlike non-Bayesian causal discovery, which relies on a single estimated causal graph and model parameters for assessment, evaluating BCD presents challenges due to the nature of its inferred quantity – the posterior distribution. As a result, the research community has proposed various metrics to assess the quality of the approximate posterior. However, there is, to date, no consensus on the most suitable metric(s) for evaluation. In this work, we reexamine this question by dissecting various metrics and understanding their limitations. Through extensive empirical evaluation, we find that many existing metrics fail to exhibit a strong correlation with the quality of approximation to the true posterior, especially in scenarios with low sample sizes where BCD is most desirable. We highlight the suitability (or lack thereof) of these metrics under two distinct factors: the identifiability of the underlying causal model and the quantity of available data. Both factors affect the entropy of the true posterior, indicating that the current metrics are less fitting in settings of higher entropy. Our findings underline the importance of a more nuanced evaluation of new methods by taking into account the nature of the true posterior, as well as guide and motivate the development of new evaluation procedures for this challenge.

NeurIPS Conference 2024 Conference Paper

Deep Bayesian Active Learning for Preference Modeling in Large Language Models

• Luckeciano C. Melo
• Panagiotis Tigas
• Alessandro Abate
• Yarin Gal

Leveraging human preferences for steering the behavior of Large Language Models (LLMs) has demonstrated notable success in recent years. Nonetheless, data selection and labeling are still a bottleneck for these systems, particularly at large scale. Hence, selecting the most informative points for acquiring human feedback may considerably reduce the cost of preference labeling and unleash the further development of LLMs. Bayesian Active Learning provides a principled framework for addressing this challenge and has demonstrated remarkable success in diverse settings. However, previous attempts to employ it for Preference Modeling did not meet such expectations. In this work, we identify that naive epistemic uncertainty estimation leads to the acquisition of redundant samples. We address this by proposing the Bayesian Active Learner for Preference Modeling (BAL-PM), a novel stochastic acquisition policy that not only targets points of high epistemic uncertainty according to the preference model but also seeks to maximize the entropy of the acquired prompt distribution in the feature space spanned by the employed LLM. Notably, our experiments demonstrate that BAL-PM requires 33\% to 68\% fewer preference labels in two popular human preference datasets and exceeds previous stochastic Bayesian acquisition policies.

NeurIPS Conference 2024 Conference Paper

Estimating the Hallucination Rate of Generative AI

• Andrew Jesson
• Nicolas Beltran-Velez
• Quentin Chu
• Sweta Karlekar
• Jannik Kossen
• Yarin Gal
• John P. Cunningham
• David Blei

This paper presents a method for estimating the hallucination rate for in-context learning (ICL) with generative AI. In ICL, a conditional generative model (CGM) is prompted with a dataset and a prediction question and asked to generate a response. One interpretation of ICL assumes that the CGM computes the posterior predictive of an unknown Bayesian model, which implicitly defines a joint distribution over observable datasets and latent mechanisms. This joint distribution factorizes into two components: the model prior over mechanisms and the model likelihood of datasets given a mechanism. With this perspective, we define a \textit{hallucination} as a generated response to the prediction question with low model likelihood given the mechanism. We develop a new method that takes an ICL problem and estimates the probability that a CGM will generate a hallucination. Our method only requires generating prediction questions and responses from the CGM and evaluating its response log probability. We empirically evaluate our method using large language models for synthetic regression and natural language ICL tasks.

TMLR Journal 2024 Journal Article

Fine-tuning can cripple your foundation model; preserving features may be the solution

• Jishnu Mukhoti
• Yarin Gal
• Philip Torr
• Puneet K. Dokania

Pre-trained foundation models, due to their enormous capacity and exposure to vast amounts of data during pre-training, are known to have learned plenty of real-world concepts. An important step in making these pre-trained models effective on downstream tasks is to fine-tune them on related datasets. While various fine-tuning methods have been devised and have been shown to be highly effective, we observe that a fine-tuned model's ability to recognize concepts on tasks different from the downstream one is reduced significantly compared to its pre-trained counterpart. This is an undesirable effect of fine-tuning as a substantial amount of resources was used to learn these pre-trained concepts in the first place. We call this phenomenon "concept forgetting'' and via experiments show that most end-to-end fine-tuning approaches suffer heavily from this side effect. To this end, we propose a simple fix to this problem by designing a new fine-tuning method called LDIFS (short for $\ell_2$ distance in feature space) that, while learning new concepts related to the downstream task, allows a model to preserve its pre-trained knowledge as well. Through extensive experiments on 10 fine-tuning tasks we show that LDIFS significantly reduces concept forgetting. Additionally, we show that LDIFS is highly effective in performing continual fine-tuning on a sequence of tasks as well, in comparison with both fine-tuning as well as continual learning baselines.

ICLR Conference 2024 Conference Paper

How to Catch an AI Liar: Lie Detection in Black-Box LLMs by Asking Unrelated Questions

• Lorenzo Pacchiardi
• Alex James Chan
• Sören Mindermann
• Ilan Moscovitz
• Alexa Y. Pan
• Yarin Gal
• Owain Evans
• Jan Markus Brauner

Large language models (LLMs) can “lie”, which we define as outputting false statements when incentivised to, despite “knowing” the truth in a demonstrable sense. LLMs might “lie”, for example, when instructed to output misinformation. Here, we develop a simple lie detector that requires neither access to the LLM’s activations (black-box) nor ground-truth knowledge of the fact in question. The detector works by asking a predefined set of unrelated follow-up questions after a suspected lie, and feeding the LLM’s yes/no answers into a logistic regression classifier. Despite its simplicity, this lie detector is highly accurate and surprisingly general. When trained on examples from a single setting—prompting GPT-3.5 to lie about factual questions—the detector generalises out-of-distribution to (1) other LLM architectures, (2) LLMs fine-tuned to lie, (3) sycophantic lies, and (4) lies emerging in real-life scenarios such as sales. These results indicate that LLMs have distinctive lie-related behavioural patterns, consistent across architectures and contexts, which could enable general-purpose lie detection.

ICLR Conference 2024 Conference Paper

In-Context Learning Learns Label Relationships but Is Not Conventional Learning

• Jannik Kossen
• Yarin Gal
• Tom Rainforth

The predictions of Large Language Models (LLMs) on downstream tasks often improve significantly when including examples of the input–label relationship in the context. However, there is currently no consensus about how this in-context learning (ICL) ability of LLMs works. For example, while Xie et al. (2022) liken ICL to a general-purpose learning algorithm, Min et al. (2022b) argue ICL does not even learn label relationships from in-context examples. In this paper, we provide novel insights into how ICL leverages label information, revealing both capabilities and limitations. To ensure we obtain a comprehensive picture of ICL behavior, we study probabilistic aspects of ICL predictions and thoroughly examine the dynamics of ICL as more examples are provided. Our experiments show that ICL predictions almost always depend on in-context labels and that ICL can learn truly novel tasks in-context. However, we also find that ICL struggles to fully overcome prediction preferences acquired from pre-training data and, further, that ICL does not consider all in-context information equally.

NeurIPS Conference 2024 Conference Paper

Kernel Language Entropy: Fine-grained Uncertainty Quantification for LLMs from Semantic Similarities

• Alexander Nikitin
• Jannik Kossen
• Yarin Gal
• Pekka Marttinen

Uncertainty quantification in Large Language Models (LLMs) is crucial for applications where safety and reliability are important. In particular, uncertainty can be used to improve the trustworthiness of LLMs by detecting factually incorrect model responses, commonly called hallucinations. Critically, one should seek to capture the model's semantic uncertainty, i. e. , the uncertainty over the meanings of LLM outputs, rather than uncertainty over lexical or syntactic variations that do not affect answer correctness. To address this problem, we propose Kernel Language Entropy (KLE), a novel method for uncertainty estimation in white- and black-box LLMs. KLE defines positive semidefinite unit trace kernels to encode the semantic similarities of LLM outputs and quantifies uncertainty using the von Neumann entropy. It considers pairwise semantic dependencies between answers (or semantic clusters), providing more fine-grained uncertainty estimates than previous methods based on hard clustering of answers. We theoretically prove that KLE generalizes the previous state-of-the-art method called semantic entropy and empirically demonstrate that it improves uncertainty quantification performance across multiple natural language generation datasets and LLM architectures.

ICML Conference 2024 Conference Paper

Position: Fundamental Limitations of LLM Censorship Necessitate New Approaches

• David Glukhov
• Ilia Shumailov
• Yarin Gal
• Nicolas Papernot
• Vardan Papyan

Large language models (LLMs) have exhibited impressive capabilities in comprehending complex instructions. However, their blind adherence to provided instructions has led to concerns regarding risks of malicious use. Existing defence mechanisms, such as model fine-tuning or output censorship methods have proven to be fallible at ensuring that LLMs do not return semantically impermissible responses. We present fundamental limitations of verifying the semantic properties of LLM outputs and identifying compositional threats, illustrating inherent challenges of current approaches to censoring LLM outputs. Specifically, we demonstrate that semantic censorship can be perceived as an undecidable problem, and semantic properties of LLM outputs can become impossible to verify when the LLM is capable of providing "encrypted" outputs. We further show challenges of censorship can extend beyond just semantic censorship, as attackers can reconstruct impermissible outputs from a collection of permissible ones. Consequently, we call for a re-evaluation of the problem of censorship and its goals, stressing the need for new definitions and approaches to censorship. In addition, we provide an initial attempt toward achieving this goal through syntactic censorship, drawing from a security perspective to design censorship methods that can provide guarantees.

NeurIPS Conference 2024 Conference Paper

Pre-trained Text-to-Image Diffusion Models Are Versatile Representation Learners for Control

• Gunshi Gupta
• Karmesh Yadav
• Yarin Gal
• Zsolt Kira
• Dhruv Batra
• Cong Lu
• Tim G. Rudner

Embodied AI agents require a fine-grained understanding of the physical world mediated through visual and language inputs. Such capabilities are difficult to learn solely from task-specific data. This has led to the emergence of pre-trained vision-language models as a tool for transferring representations learned from internet-scale data to downstream tasks and new domains. However, commonly used contrastively trained representations such as in CLIP have been shown to fail at enabling embodied agents to gain a sufficiently fine-grained scene understanding—a capability vital for control. To address this shortcoming, we consider representations from pre-trained text-to-image diffusion models, which are explicitly optimized to generate images from text prompts and as such, contain text-conditioned representations that reflect highly fine-grained visuo-spatial information. Using pre-trained text-to-image diffusion models, we construct Stable Control Representations which allow learning downstream control policies that generalize to complex, open-ended environments. We show that policies learned using Stable Control Representations are competitive with state-of-the-art representation learning approaches across a broad range of simulated control settings, encompassing challenging manipulation and navigation tasks. Most notably, we show that Stable Control Representations enable learning policies that exhibit state-of-the-art performance on OVMM, a difficult open-vocabulary navigation benchmark.

ICML Conference 2024 Conference Paper

ReLU to the Rescue: Improve Your On-Policy Actor-Critic with Positive Advantages

• Andrew Jesson
• Chris Lu 0001
• Gunshi Gupta
• Nicolas Beltran-Velez
• Angelos Filos
• Jakob N. Foerster
• Yarin Gal

This paper proposes a step toward approximate Bayesian inference in on-policy actor-critic deep reinforcement learning. It is implemented through three changes to the Asynchronous Advantage Actor-Critic (A3C) algorithm: (1) applying a ReLU function to advantage estimates, (2) spectral normalization of actor-critic weights, and (3) incorporating dropout as a Bayesian approximation. We prove under standard assumptions that restricting policy updates to positive advantages optimizes for value by maximizing a lower bound on the value function plus an additive term. We show that the additive term is bounded proportional to the Lipschitz constant of the value function, which offers theoretical grounding for spectral normalization of critic weights. Finally, our application of dropout corresponds to approximate Bayesian inference over both the actor and critic parameters, which enables adaptive state-aware exploration around the modes of the actor via Thompson sampling. We demonstrate significant improvements for median and interquartile mean metrics over A3C, PPO, SAC, and TD3 on the MuJoCo continuous control benchmark and improvement over PPO in the challenging ProcGen generalization benchmark.

ICML Conference 2023 Conference Paper

Differentiable Multi-Target Causal Bayesian Experimental Design

• Panagiotis Tigas
• Yashas Annadani
• Desi R. Ivanova
• Andrew Jesson
• Yarin Gal
• Adam Foster 0001
• Stefan Bauer

We introduce a gradient-based approach for the problem of Bayesian optimal experimental design to learn causal models in a batch setting — a critical component for causal discovery from finite data where interventions can be costly or risky. Existing methods rely on greedy approximations to construct a batch of experiments while using black-box methods to optimize over a single target-state pair to intervene with. In this work, we completely dispose of the black-box optimization techniques and greedy heuristics and instead propose a conceptually simple end-to-end gradient-based optimization procedure to acquire a set of optimal intervention target-value pairs. Such a procedure enables parameterization of the design space to efficiently optimize over a batch of multi-target-state interventions, a setting which has hitherto not been explored due to its complexity. We demonstrate that our proposed method outperforms baselines and existing acquisition strategies in both single-target and multi-target settings across a number of synthetic datasets.

ICML Conference 2023 Conference Paper

DiscoBAX: Discovery of optimal intervention sets in genomic experiment design

• Clare Lyle
• Arash Mehrjou
• Pascal Notin
• Andrew Jesson
• Stefan Bauer
• Yarin Gal
• Patrick Schwab

The discovery of therapeutics to treat genetically-driven pathologies relies on identifying genes involved in the underlying disease mechanism. Existing approaches search over the billions of potential interventions to maximize the expected influence on the target phenotype. However, to reduce the risk of failure in future stages of trials, practical experiment design aims to find a set of interventions that maximally change a target phenotype via diverse mechanisms. We propose DiscoBAX - a sample-efficient method for maximizing the rate of significant discoveries per experiment while simultaneously probing for a wide range of diverse mechanisms during a genomic experiment campaign. We provide theoretical guarantees of optimality under standard assumptions, and conduct a comprehensive experimental evaluation covering both synthetic as well as real-world experimental design tasks. DiscoBAX outperforms existing state-of-the-art methods for experimental design, selecting effective and diverse perturbations in biological systems.

NeurIPS Conference 2023 Conference Paper

ProteinGym: Large-Scale Benchmarks for Protein Fitness Prediction and Design

• Pascal Notin
• Aaron Kollasch
• Daniel Ritter
• Lood van Niekerk
• Steffanie Paul
• Han Spinner
• Nathan Rollins
• Ada Shaw

Predicting the effects of mutations in proteins is critical to many applications, from understanding genetic disease to designing novel proteins to address our most pressing challenges in climate, agriculture and healthcare. Despite an increase in machine learning-based protein modeling methods, assessing their effectiveness is problematic due to the use of distinct, often contrived, experimental datasets and variable performance across different protein families. Addressing these challenges requires scale. To that end we introduce ProteinGym v1. 0, a large-scale and holistic set of benchmarks specifically designed for protein fitness prediction and design. It encompasses both a broad collection of over 250 standardized deep mutational scanning assays, spanning millions of mutated sequences, as well as curated clinical datasets providing high-quality expert annotations about mutation effects. We devise a robust evaluation framework that combines metrics for both fitness prediction and design, factors in known limitations of the underlying experimental methods, and covers both zero-shot and supervised settings. We report the performance of a diverse set of over 40 high-performing models from various subfields (eg. , mutation effects, inverse folding) into a unified benchmark. We open source the corresponding codebase, datasets, MSAs, structures, predictions and develop a user-friendly website that facilitates comparisons across all settings.

NeurIPS Conference 2023 Conference Paper

ProteinNPT: Improving Protein Property Prediction and Design with Non-Parametric Transformers

• Pascal Notin
• Ruben Weitzman
• Debora Marks
• Yarin Gal

Protein design holds immense potential for optimizing naturally occurring proteins, with broad applications in drug discovery, material design, and sustainability. However, computational methods for protein engineering are confronted with significant challenges, such as an expansive design space, sparse functional regions, and a scarcity of available labels. These issues are further exacerbated in practice by the fact most real-life design scenarios necessitate the simultaneous optimization of multiple properties. In this work, we introduce ProteinNPT, a non-parametric transformer variant tailored to protein sequences and particularly suited to label-scarce and multi-task learning settings. We first focus on the supervised fitness prediction setting and develop several cross-validation schemes which support robust performance assessment. We subsequently reimplement prior top-performing baselines, introduce several extensions of these baselines by integrating diverse branches of the protein engineering literature, and demonstrate that ProteinNPT consistently outperforms all of them across a diverse set of protein property prediction tasks. Finally, we demonstrate the value of our approach for iterative protein design across extensive in silico Bayesian optimization and conditional sampling experiments.

ICLR Conference 2023 Conference Paper

Semantic Uncertainty: Linguistic Invariances for Uncertainty Estimation in Natural Language Generation

• Lorenz Kuhn
• Yarin Gal
• Sebastian Farquhar

We introduce a method to measure uncertainty in large language models. For tasks like question answering, it is essential to know when we can trust the natural language outputs of foundation models. We show that measuring uncertainty in natural language is challenging because of "semantic equivalence"—different sentences can mean the same thing. To overcome these challenges we introduce semantic entropy—an entropy which incorporates linguistic invariances created by shared meanings. Our method is unsupervised, uses only a single model, and requires no modifications to off-the-shelf language models. In comprehensive ablation studies we show that the semantic entropy is more predictive of model accuracy on question answering data sets than comparable baselines.

TMLR Journal 2023 Journal Article

Stochastic Batch Acquisition: A Simple Baseline for Deep Active Learning

• Andreas Kirsch
• Sebastian Farquhar
• Parmida Atighehchian
• Andrew Jesson
• Frédéric Branchaud-Charron
• Yarin Gal

We examine a simple stochastic strategy for adapting well-known single-point acquisition functions to allow batch active learning. Unlike acquiring the top-K points from the pool set, score- or rank-based sampling takes into account that acquisition scores change as new data are acquired. This simple strategy for adapting standard single-sample acquisition strategies can even perform just as well as compute-intensive state-of-the-art batch acquisition functions, like BatchBALD or BADGE while using orders of magnitude less compute. In addition to providing a practical option for machine learning practitioners, the surprising success of the proposed method in a wide range of experimental settings raises a difficult question for the field: when are these expensive batch acquisition methods pulling their weight?

TMLR Journal 2022 Journal Article

A Note on "Assessing Generalization of SGD via Disagreement"

• Andreas Kirsch
• Yarin Gal

Several recent works find empirically that the average test error of deep neural networks can be estimated via the prediction disagreement of models, which does not require labels. In particular, Jiang et al. (2022) show for the disagreement between two separately trained networks that this `Generalization Disagreement Equality' follows from the well-calibrated nature of deep ensembles under the notion of a proposed `class-aggregated calibration.' In this reproduction, we show that the suggested theory might be impractical because a deep ensemble's calibration can deteriorate as prediction disagreement increases, which is precisely when the coupling of test error and disagreement is of interest, while labels are needed to estimate the calibration on new datasets. Further, we simplify the theoretical statements and proofs, showing them to be straightforward within a probabilistic context, unlike the original hypothesis space view employed by Jiang et al. (2022).

NeurIPS Conference 2022 Conference Paper

Active Surrogate Estimators: An Active Learning Approach to Label-Efficient Model Evaluation

• Jannik Kossen
• Sebastian Farquhar
• Yarin Gal
• Thomas Rainforth

We propose Active Surrogate Estimators (ASEs), a new method for label-efficient model evaluation. Evaluating model performance is a challenging and important problem when labels are expensive. ASEs address this active testing problem using a surrogate-based estimation approach that interpolates the errors of points with unknown labels, rather than forming a Monte Carlo estimator. ASEs actively learn the underlying surrogate, and we propose a novel acquisition strategy, XWED, that tailors this learning to the final estimation task. We find that ASEs offer greater label-efficiency than the current state-of-the-art when applied to challenging model evaluation problems for deep neural networks.

ICML Conference 2022 Conference Paper

Continual Learning via Sequential Function-Space Variational Inference

• Tim G. J. Rudner
• Freddie Bickford Smith
• Qixuan Feng
• Yee Whye Teh
• Yarin Gal

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.

ICLR Conference 2022 Conference Paper

GeneDisco: A Benchmark for Experimental Design in Drug Discovery

• Arash Mehrjou
• Ashkan Soleymani
• Andrew Jesson
• Pascal Notin
• Yarin Gal
• Stefan Bauer
• Patrick Schwab

In vitro cellular experimentation with genetic interventions, using for example CRISPR technologies, is an essential step in early-stage drug discovery and target validation that serves to assess initial hypotheses about causal associations between biological mechanisms and disease pathologies. With billions of potential hypotheses to test, the experimental design space for in vitro genetic experiments is extremely vast, and the available experimental capacity - even at the largest research institutions in the world - pales in relation to the size of this biological hypothesis space. Machine learning methods, such as active and reinforcement learning, could aid in optimally exploring the vast biological space by integrating prior knowledge from various information sources as well as extrapolating to yet unexplored areas of the experimental design space based on available data. However, there exist no standardised benchmarks and data sets for this challenging task and little research has been conducted in this area to date. Here, we introduce GeneDisco, a benchmark suite for evaluating active learning algorithms for experimental design in drug discovery. GeneDisco contains a curated set of multiple publicly available experimental data sets as well as open-source implementations of state-of-the-art active learning policies for experimental design and exploration.

JMLR Journal 2022 Journal Article

Interlocking Backpropagation: Improving depthwise model-parallelism

• Aidan N. Gomez
• Oscar Key
• Kuba Perlin
• Stephen Gou
• Nick Frosst
• Jeff Dean
• Yarin Gal

The number of parameters in state of the art neural networks has drastically increased in recent years. This surge of interest in large scale neural networks has motivated the development of new distributed training strategies enabling such models. One such strategy is model-parallel distributed training. Unfortunately, model-parallelism can suffer from poor resource utilisation, which leads to wasted resources. In this work, we improve upon recent developments in an idealised model-parallel optimisation setting: local learning. Motivated by poor resource utilisation in the global setting and poor task performance in the local setting, we introduce a class of intermediary strategies between local and global learning referred to as interlocking backpropagation. These strategies preserve many of the compute-efficiency advantages of local optimisation, while recovering much of the task performance achieved by global optimisation. We assess our strategies on both image classification ResNets and Transformer language models, finding that our strategy consistently out-performs local learning in terms of task performance, and out-performs global learning in training efficiency. [abs] [ pdf ][ bib ] &copy JMLR 2022. ( edit, beta )

NeurIPS Conference 2022 Conference Paper

Interventions, Where and How? Experimental Design for Causal Models at Scale

• Panagiotis Tigas
• Yashas Annadani
• Andrew Jesson
• Bernhard Schölkopf
• Yarin Gal
• Stefan Bauer

Causal discovery from observational and interventional data is challenging due to limited data and non-identifiability which introduces uncertainties in estimating the underlying structural causal model (SCM). Incorporating these uncertainties and selecting optimal experiments (interventions) to perform can help to identify the true SCM faster. Existing methods in experimental design for causal discovery from limited data either rely on linear assumptions for the SCM or select only the intervention target. In this paper, we incorporate recent advances in Bayesian causal discovery into the Bayesian optimal experimental design framework, which allows for active causal discovery of nonlinear, large SCMs, while selecting both the target and the value to intervene with. We demonstrate the performance of the proposed method on synthetic graphs (Erdos-Rènyi, Scale Free) for both linear and nonlinear SCMs as well as on the \emph{in-silico} single-cell gene regulatory network dataset, DREAM.

ICLR Conference 2022 Conference Paper

KL Guided Domain Adaptation

• A. Tuan Nguyen
• Toan Tran 0003
• Yarin Gal
• Philip H. S. Torr
• Atilim Günes Baydin

Domain adaptation is an important problem and often needed for real-world applications. In this problem, instead of i.i.d. training and testing datapoints, we assume that the source (training) data and the target (testing) data have different distributions. With that setting, the empirical risk minimization training procedure often does not perform well, since it does not account for the change in the distribution. A common approach in the domain adaptation literature is to learn a representation of the input that has the same (marginal) distribution over the source and the target domain. However, these approaches often require additional networks and/or optimizing an adversarial (minimax) objective, which can be very expensive or unstable in practice. To improve upon these marginal alignment techniques, in this paper, we first derive a generalization bound for the target loss based on the training loss and the reverse Kullback-Leibler (KL) divergence between the source and the target representation distributions. Based on this bound, we derive an algorithm that minimizes the KL term to obtain a better generalization to the target domain. We show that with a probabilistic representation network, the KL term can be estimated efficiently via minibatch samples without any additional network or a minimax objective. This leads to a theoretically sound alignment method which is also very efficient and stable in practice. Experimental results also suggest that our method outperforms other representation-alignment approaches.

ICML Conference 2022 Conference Paper

Learning Dynamics and Generalization in Deep Reinforcement Learning

• Clare Lyle
• Mark Rowland 0001
• Will Dabney
• Marta Kwiatkowska
• Yarin Gal

Solving a reinforcement learning (RL) problem poses two competing challenges: fitting a potentially discontinuous value function, and generalizing well to new observations. In this paper, we analyze the learning dynamics of temporal difference algorithms to gain novel insight into the tension between these two objectives. We show theoretically that temporal difference learning encourages agents to fit non-smooth components of the value function early in training, and at the same time induces the second-order effect of discouraging generalization. We corroborate these findings in deep RL agents trained on a range of environments, finding that neural networks trained using temporal difference algorithms on dense reward tasks exhibit weaker generalization between states than randomly initialized networks and networks trained with policy gradient methods. Finally, we investigate how post-training policy distillation may avoid this pitfall, and show that this approach improves generalization to novel environments in the ProcGen suite and improves robustness to input perturbations.

YNIMG Journal 2022 Journal Article

Mixtures of large-scale dynamic functional brain network modes

• Chetan Gohil
• Evan Roberts
• Ryan Timms
• Alex Skates
• Cameron Higgins
• Andrew Quinn
• Usama Pervaiz
• Joost van Amersfoort

ICML Conference 2022 Conference Paper

Prioritized Training on Points that are Learnable, Worth Learning, and not yet Learnt

• Sören Mindermann
• Jan Markus Brauner
• Muhammed Razzak
• Mrinank Sharma
• Andreas Kirsch 0002
• Winnie Xu
• Benedikt Höltgen
• Aidan N. Gomez

Training on web-scale data can take months. But much computation and time is wasted on redundant and noisy points that are already learnt or not learnable. To accelerate training, we introduce Reducible Holdout Loss Selection (RHO-LOSS), a simple but principled technique which selects approximately those points for training that most reduce the model’s generalization loss. As a result, RHO-LOSS mitigates the weaknesses of existing data selection methods: techniques from the optimization literature typically select "hard" (e. g. high loss) points, but such points are often noisy (not learnable) or less task-relevant. Conversely, curriculum learning prioritizes "easy" points, but such points need not be trained on once learned. In contrast, RHO-LOSS selects points that are learnable, worth learning, and not yet learnt. RHO-LOSS trains in far fewer steps than prior art, improves accuracy, and speeds up training on a wide range of datasets, hyperparameters, and architectures (MLPs, CNNs, and BERT). On the large web-scraped image dataset Clothing-1M, RHO-LOSS trains in 18x fewer steps and reaches 2% higher final accuracy than uniform data shuffling.

ICLR Conference 2022 Conference Paper

Prospect Pruning: Finding Trainable Weights at Initialization using Meta-Gradients

• Milad Alizadeh
• Shyam A. Tailor
• Luisa M. Zintgraf
• Joost van Amersfoort
• Sebastian Farquhar
• Nicholas Donald Lane
• Yarin Gal

Pruning neural networks at initialization would enable us to find sparse models that retain the accuracy of the original network while consuming fewer computational resources for training and inference. However, current methods are insufficient to enable this optimization and lead to a large degradation in model performance. In this paper, we identify a fundamental limitation in the formulation of current methods, namely that their saliency criteria look at a single step at the start of training without taking into account the trainability of the network. While pruning iteratively and gradually has been shown to improve pruning performance, explicit consideration of the training stage that will immediately follow pruning has so far been absent from the computation of the saliency criterion. To overcome the short-sightedness of existing methods, we propose Prospect Pruning (ProsPr), which uses meta-gradients through the first few steps of optimization to determine which weights to prune. ProsPr combines an estimate of the higher-order effects of pruning on the loss and the optimization trajectory to identify the trainable sub-network. Our method achieves state-of-the-art pruning performance on a variety of vision classification tasks, with less data and in a single shot compared to existing pruning-at-initialization methods.

NeurIPS Conference 2022 Conference Paper

Scalable Sensitivity and Uncertainty Analyses for Causal-Effect Estimates of Continuous-Valued Interventions

• Andrew Jesson
• Alyson Douglas
• Peter Manshausen
• Maëlys Solal
• Nicolai Meinshausen
• Philip Stier
• Yarin Gal
• Uri Shalit

Estimating the effects of continuous-valued interventions from observational data is a critically important task for climate science, healthcare, and economics. Recent work focuses on designing neural network architectures and regularization functions to allow for scalable estimation of average and individual-level dose-response curves from high-dimensional, large-sample data. Such methodologies assume ignorability (observation of all confounding variables) and positivity (observation of all treatment levels for every covariate value describing a set of units), assumptions problematic in the continuous treatment regime. Scalable sensitivity and uncertainty analyses to understand the ignorance induced in causal estimates when these assumptions are relaxed are less studied. Here, we develop a continuous treatment-effect marginal sensitivity model (CMSM) and derive bounds that agree with the observed data and a researcher-defined level of hidden confounding. We introduce a scalable algorithm and uncertainty-aware deep models to derive and estimate these bounds for high-dimensional, large-sample observational data. We work in concert with climate scientists interested in the climatological impacts of human emissions on cloud properties using satellite observations from the past 15 years. This problem is known to be complicated by many unobserved confounders.

NeurIPS Conference 2022 Conference Paper

Tractable Function-Space Variational Inference in Bayesian Neural Networks

• Tim G. J. Rudner
• Zonghao Chen
• Yee Whye Teh
• Yarin Gal

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.

ICML Conference 2022 Conference Paper

Tranception: Protein Fitness Prediction with Autoregressive Transformers and Inference-time Retrieval

• Pascal Notin
• Mafalda Dias
• Jonathan Frazer
• Javier Marchena-Hurtado
• Aidan N. Gomez
• Debora S. Marks
• Yarin Gal

The ability to accurately model the fitness landscape of protein sequences is critical to a wide range of applications, from quantifying the effects of human variants on disease likelihood, to predicting immune-escape mutations in viruses and designing novel biotherapeutic proteins. Deep generative models of protein sequences trained on multiple sequence alignments have been the most successful approaches so far to address these tasks. The performance of these methods is however contingent on the availability of sufficiently deep and diverse alignments for reliable training. Their potential scope is thus limited by the fact many protein families are hard, if not impossible, to align. Large language models trained on massive quantities of non-aligned protein sequences from diverse families address these problems and show potential to eventually bridge the performance gap. We introduce Tranception, a novel transformer architecture leveraging autoregressive predictions and retrieval of homologous sequences at inference to achieve state-of-the-art fitness prediction performance. Given its markedly higher performance on multiple mutants, robustness to shallow alignments and ability to score indels, our approach offers significant gain of scope over existing approaches. To enable more rigorous model testing across a broader range of protein families, we develop ProteinGym – an extensive set of multiplexed assays of variant effects, substantially increasing both the number and diversity of assays compared to existing benchmarks.

TMLR Journal 2022 Journal Article

Unifying Approaches in Active Learning and Active Sampling via Fisher Information and Information-Theoretic Quantities

• Andreas Kirsch
• Yarin Gal

Recently proposed methods in data subset selection, that is active learning and active sampling, use Fisher information, Hessians, similarity matrices based on gradients, and gradient lengths to estimate how informative data is for a model’s training. Are these different approaches connected, and if so, how? We revisit the fundamentals of Bayesian optimal experiment design and show that these recently proposed methods can be understood as approximations to information-theoretic quantities: among them, the mutual information between predictions and model parameters, known as expected information gain or BALD in machine learning, and the mutual information between predictions of acquisition candidates and test samples, known as expected predictive information gain. We develop a comprehensive set of approximations using Fisher information and observed information and derive a unified framework that connects seemingly disparate literature. Although Bayesian methods are often seen as separate from non-Bayesian ones, the sometimes fuzzy notion of “informativeness” expressed in various non-Bayesian objectives leads to the same couple of information quantities, which were, in principle, already known by Lindley (1956) and MacKay (1992).

ICML Conference 2021 Conference Paper

Active Testing: Sample-Efficient Model Evaluation

• Jannik Kossen
• Sebastian Farquhar
• Yarin Gal
• Tom Rainforth

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.

NeurIPS Conference 2021 Conference Paper

Benchmarking Bayesian Deep Learning on Diabetic Retinopathy Detection Tasks

• Neil Band
• Tim G. J. Rudner
• Qixuan Feng
• Angelos Filos
• Zachary Nado
• Mike Dusenberry
• Ghassen Jerfel
• Dustin Tran

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.

NeurIPS Conference 2021 Conference Paper

Causal-BALD: Deep Bayesian Active Learning of Outcomes to Infer Treatment-Effects from Observational Data

• Andrew Jesson
• Panagiotis Tigas
• Joost van Amersfoort
• Andreas Kirsch
• Uri Shalit
• Yarin Gal

Estimating personalized treatment effects from high-dimensional observational data is essential in situations where experimental designs are infeasible, unethical, or expensive. Existing approaches rely on fitting deep models on outcomes observed for treated and control populations. However, when measuring individual outcomes is costly, as is the case of a tumor biopsy, a sample-efficient strategy for acquiring each result is required. Deep Bayesian active learning provides a framework for efficient data acquisition by selecting points with high uncertainty. However, existing methods bias training data acquisition towards regions of non-overlapping support between the treated and control populations. These are not sample-efficient because the treatment effect is not identifiable in such regions. We introduce causal, Bayesian acquisition functions grounded in information theory that bias data acquisition towards regions with overlapping support to maximize sample efficiency for learning personalized treatment effects. We demonstrate the performance of the proposed acquisition strategies on synthetic and semi-synthetic datasets IHDP and CMNIST and their extensions, which aim to simulate common dataset biases and pathologies.

NeurIPS Conference 2021 Conference Paper

Domain Invariant Representation Learning with Domain Density Transformations

• A. Tuan Nguyen
• Toan Tran
• Yarin Gal
• Atilim Gunes Baydin

Domain generalization refers to the problem where we aim to train a model on data from a set of source domains so that the model can generalize to unseen target domains. Naively training a model on the aggregate set of data (pooled from all source domains) has been shown to perform suboptimally, since the information learned by that model might be domain-specific and generalize imperfectly to target domains. To tackle this problem, a predominant domain generalization approach is to learn some domain-invariant information for the prediction task, aiming at a good generalization across domains. In this paper, we propose a theoretically grounded method to learn a domain-invariant representation by enforcing the representation network to be invariant under all transformation functions among domains. We next introduce the use of generative adversarial networks to learn such domain transformations in a possible implementation of our method in practice. We demonstrate the effectiveness of our method on several widely used datasets for the domain generalization problem, on all of which we achieve competitive results with state-of-the-art models.

NeurIPS Conference 2021 Conference Paper

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

• Pascal Notin
• José Miguel Hernández-Lobato
• Yarin Gal

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.

ICLR Conference 2021 Conference Paper

Learning Invariant Representations for Reinforcement Learning without Reconstruction

• Amy Zhang 0001
• Rowan McAllister
• Roberto Calandra
• Yarin Gal
• Sergey Levine

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 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.

NeurIPS Conference 2021 Conference Paper

On Pathologies in KL-Regularized Reinforcement Learning from Expert Demonstrations

• Tim G. J. Rudner
• Cong Lu
• Michael A Osborne
• Yarin Gal
• Yee Teh

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.

ICML Conference 2021 Conference Paper

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

• Tim G. J. Rudner
• Oscar Key
• Yarin Gal
• Tom Rainforth

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.

ICLR Conference 2021 Conference Paper

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

• Sebastian Farquhar
• Yarin Gal
• Tom Rainforth

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 for 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 modest dataset sizes.

NeurIPS Conference 2021 Conference Paper

Outcome-Driven Reinforcement Learning via Variational Inference

• Tim G. J. Rudner
• Vitchyr Pong
• Rowan McAllister
• Yarin Gal
• Sergey Levine

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.

ICML Conference 2021 Conference Paper

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

• Angelos Filos
• Clare Lyle
• Yarin Gal
• Sergey Levine
• Natasha Jaques
• Gregory Farquhar

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 $\Psi \Phi$-learning (pronounced ‘Sci-Fi’). We provide empirical evidence for the effectiveness of $\Psi \Phi$-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.

ICML Conference 2021 Conference Paper

Quantifying Ignorance in Individual-Level Causal-Effect Estimates under Hidden Confounding

• Andrew Jesson
• Sören Mindermann
• Yarin Gal
• Uri Shalit

We study the problem of learning conditional average treatment effects (CATE) from high-dimensional, observational data with unobserved confounders. Unobserved confounders introduce ignorance—a level of unidentifiability—about an individual’s response to treatment by inducing bias in CATE estimates. We present a new parametric interval estimator suited for high-dimensional data, that estimates a range of possible CATE values when given a predefined bound on the level of hidden confounding. Further, previous interval estimators do not account for ignorance about the CATE associated with samples that may be underrepresented in the original study, or samples that violate the overlap assumption. Our interval estimator also incorporates model uncertainty so that practitioners can be made aware of such out-of-distribution data. We prove that our estimator converges to tight bounds on CATE when there may be unobserved confounding and assess it using semi-synthetic, high-dimensional datasets.

NeurIPS Conference 2021 Conference Paper

Self-Attention Between Datapoints: Going Beyond Individual Input-Output Pairs in Deep Learning

• Jannik Kossen
• Neil Band
• Clare Lyle
• Aidan N. Gomez
• Thomas Rainforth
• Yarin Gal

We challenge a common assumption underlying most supervised deep learning: that a model makes a prediction depending only on its parameters and the features of a single input. To this end, we introduce a general-purpose deep learning architecture that takes as input the entire dataset instead of processing one datapoint at a time. Our approach uses self-attention to reason about relationships between datapoints explicitly, which can be seen as realizing non-parametric models using parametric attention mechanisms. However, unlike conventional non-parametric models, we let the model learn end-to-end from the data how to make use of other datapoints for prediction. Empirically, our models solve cross-datapoint lookup and complex reasoning tasks unsolvable by traditional deep learning models. We show highly competitive results on tabular data, early results on CIFAR-10, and give insight into how the model makes use of the interactions between points.

NeurIPS Conference 2021 Conference Paper

Shifts: A Dataset of Real Distributional Shift Across Multiple Large-Scale Tasks

• Andrey Malinin
• Neil Band
• Yarin Gal
• Mark Gales
• Alexander Ganshin
• German Chesnokov
• Alexey Noskov
• Andrey Ploskonosov

There has been significant research done on developing methods for improving robustness to distributional shift and uncertainty estimation. In contrast, only limited work has examined developing standard datasets and benchmarks for assessing these approaches. Additionally, most work on uncertainty estimation and robustness has developed new techniques based on small-scale regression or image classification tasks. However, many tasks of practical interest have different modalities, such as tabular data, audio, text, or sensor data, which offer significant challenges involving regression and discrete or continuous structured prediction. Thus, given the current state of the field, a standardized large-scale dataset of tasks across a range of modalities affected by distributional shifts is necessary. This will enable researchers to meaningfully evaluate the plethora of recently developed uncertainty quantification methods, as well as assessment criteria and state-of-the-art baselines. In this work, we propose the \emph{Shifts Dataset} for evaluation of uncertainty estimates and robustness to distributional shift. The dataset, which has been collected from industrial sources and services, is composed of three tasks, with each corresponding to a particular data modality: tabular weather prediction, machine translation, and self-driving car (SDC) vehicle motion prediction. All of these data modalities and tasks are affected by real, `in-the-wild' distributional shifts and pose interesting challenges with respect to uncertainty estimation. In this work we provide a description of the dataset and baseline results for all tasks.

NeurIPS Conference 2021 Conference Paper

Speedy Performance Estimation for Neural Architecture Search

• Robin Ru
• Clare Lyle
• Lisa Schut
• Miroslav Fil
• Mark van der Wilk
• Yarin Gal

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.

JMLR Journal 2021 Journal Article

VariBAD: Variational Bayes-Adaptive Deep RL via Meta-Learning

• Luisa Zintgraf
• Sebastian Schulze
• Cong Lu
• Leo Feng
• Maximilian Igl
• Kyriacos Shiarlis
• Yarin Gal
• Katja Hofmann

Trading off exploration and exploitation in an unknown environment is key to maximising expected online return during learning. A Bayes-optimal policy, which does so optimally, conditions its actions not only on the environment state but also on the agent's uncertainty about the environment. Computing a Bayes-optimal policy is however intractable for all but the smallest tasks. In this paper, we introduce variational Bayes-Adaptive Deep RL (variBAD), a way to meta-learn approximately Bayes-optimal policies for complex tasks. VariBAD simultaneously meta-learns a variational auto-encoder to perform approximate inference, and a policy that incorporates task uncertainty directly during action selection by conditioning on both the environment state and the approximate belief. In two toy domains, we illustrate how variBAD performs structured online exploration as a function of task uncertainty. We further evaluate variBAD on MuJoCo tasks widely used in meta-RL and show that it achieves higher online return than existing methods. On the recently proposed Meta-World ML1 benchmark, variBAD achieves state of the art results by a large margin, fully solving two out of the three ML1 tasks for the first time. [abs] [ pdf ][ bib ] [ code ] &copy JMLR 2021. ( edit, beta )

NeurIPS Conference 2020 Conference Paper

A Bayesian Perspective on Training Speed and Model Selection

• Clare Lyle
• Lisa Schut
• Robin Ru
• Yarin Gal
• Mark van der Wilk

We take a Bayesian perspective to illustrate a connection between training speed and the marginal likelihood in linear models. This provides two major insights: first, that a measure of a model's training speed can be used to estimate its marginal likelihood. Second, that this measure, under certain conditions, predicts the relative weighting of models in linear model combinations trained to minimize a regression loss. We verify our results in model selection tasks for linear models and for the infinite-width limit of deep neural networks. We further provide encouraging empirical evidence that the intuition developed in these settings also holds for deep neural networks trained with stochastic gradient descent. Our results suggest a promising new direction towards explaining why neural networks trained with stochastic gradient descent are biased towards functions that generalize well.

ICLR Conference 2020 Conference Paper

BayesOpt Adversarial Attack

• Binxin Ru
• Adam D. Cobb
• Arno Blaas
• Yarin Gal

Black-box adversarial attacks require a large number of attempts before finding successful adversarial examples that are visually indistinguishable from the original input. Current approaches relying on substitute model training, gradient estimation or genetic algorithms often require an excessive number of queries. Therefore, they are not suitable for real-world systems where the maximum query number is limited due to cost. We propose a query-efficient black-box attack which uses Bayesian optimisation in combination with Bayesian model selection to optimise over the adversarial perturbation and the optimal degree of search space dimension reduction. We demonstrate empirically that our method can achieve comparable success rates with 2-5 times fewer queries compared to previous state-of-the-art black-box attacks.

ICML Conference 2020 Conference Paper

Can Autonomous Vehicles Identify, Recover From, and Adapt to Distribution Shifts?

• Angelos Filos
• Panagiotis Tigas
• Rowan McAllister
• Nicholas Rhinehart
• Sergey Levine
• Yarin Gal

Out-of-training-distribution (OOD) scenarios are a common challenge of learning agents at deployment, typically leading to arbitrary deductions and poorly-informed decisions. In principle, detection of and adaptation to OOD scenes can mitigate their adverse effects. In this paper, we highlight the limitations of current approaches to novel driving scenes and propose an epistemic uncertainty-aware planning method, called \emph{robust imitative planning} (RIP). Our method can detect and recover from some distribution shifts, reducing the overconfident and catastrophic extrapolations in OOD scenes. If the model’s uncertainty is too great to suggest a safe course of action, the model can instead query the expert driver for feedback, enabling sample-efficient online adaptation, a variant of our method we term \emph{adaptive robust imitative planning} (AdaRIP). Our methods outperform current state-of-the-art approaches in the nuScenes \emph{prediction} challenge, but since no benchmark evaluating OOD detection and adaption currently exists to assess \emph{control}, we introduce an autonomous car novel-scene benchmark, \texttt{CARNOVEL}, to evaluate the robustness of driving agents to a suite of tasks with distribution shifts, where our methods outperform all the baselines.

NeurIPS Conference 2020 Conference Paper

How Robust are the Estimated Effects of Nonpharmaceutical Interventions against COVID-19?

• Mrinank Sharma
• Sören Mindermann
• Jan Brauner
• Gavin Leech
• Anna Stephenson
• Tomáš Gavenčiak
• Jan Kulveit
• Yee Whye Teh

To what extent are effectiveness estimates of nonpharmaceutical interventions (NPIs) against COVID-19 influenced by the assumptions our models make? To answer this question, we investigate 2 state-of-the-art NPI effectiveness models and propose 6 variants that make different structural assumptions. In particular, we investigate how well NPI effectiveness estimates generalise to unseen countries, and their sensitivity to unobserved factors. Models which account for noise in disease transmission compare favourably. We further evaluate how robust estimates are to different choices of epidemiological parameters and data. Focusing on models that assume transmission noise, we find that previously published results are robust across these choices and across different models. Finally, we mathematically ground the interpretation of NPI effectiveness estimates when certain common assumptions do not hold.

NeurIPS Conference 2020 Conference Paper

Identifying Causal-Effect Inference Failure with Uncertainty-Aware Models

• Andrew Jesson
• Sören Mindermann
• Uri Shalit
• Yarin Gal

Recommending the best course of action for an individual is a major application of individual-level causal effect estimation. This application is often needed in safety-critical domains such as healthcare, where estimating and communicating uncertainty to decision-makers is crucial. We introduce a practical approach for integrating uncertainty estimation into a class of state-of-the-art neural network methods used for individual-level causal estimates. We show that our methods enable us to deal gracefully with situations of "no-overlap", common in high-dimensional data, where standard applications of causal effect approaches fail. Further, our methods allow us to handle covariate shift, where the train and test distributions differ, common when systems are deployed in practice. We show that when such a covariate shift occurs, correctly modeling uncertainty can keep us from giving overconfident and potentially harmful recommendations. We demonstrate our methodology with a range of state-of-the-art models. Under both covariate shift and lack of overlap, our uncertainty-equipped methods can alert decision makers when predictions are not to be trusted while outperforming standard methods that use the propensity score to identify lack of overlap.

ICML Conference 2020 Conference Paper

Inter-domain Deep Gaussian Processes

• Tim G. J. Rudner
• Dino Sejdinovic
• Yarin Gal

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.

ICML Conference 2020 Conference Paper

Invariant Causal Prediction for Block MDPs

• Amy Zhang 0001
• Clare Lyle
• Shagun Sodhani
• Angelos Filos
• Marta Kwiatkowska
• Joelle Pineau
• Yarin Gal
• Doina Precup

Generalization across environments is critical to the successful application of reinforcement learning (RL) algorithms to real-world challenges. In this work we propose a method for learning state abstractions which generalize to novel observation distributions in the multi-environment RL setting. We prove that for certain classes of environments, this approach outputs, with high probability, a state abstraction corresponding to the causal feature set with respect to the return. We give empirical evidence that analogous methods for the nonlinear setting can also attain improved generalization over single- and multi-task baselines. Lastly, we provide bounds on model generalization error in the multi-environment setting, in the process showing a connection between causal variable identification and the state abstraction framework for MDPs.

NeurIPS Conference 2020 Conference Paper

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

• Sebastian Farquhar
• Lewis Smith
• Yarin Gal

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.

ICML Conference 2020 Conference Paper

Uncertainty Estimation Using a Single Deep Deterministic Neural Network

• Joost van Amersfoort
• Lewis Smith
• Yee Whye Teh
• Yarin Gal

We propose a method for training a deterministic deep model that can find and reject out of distribution data points at test time with a single forward pass. Our approach, deterministic uncertainty quantification (DUQ), builds upon ideas of RBF networks. We scale training in these with a novel loss function and centroid updating scheme and match the accuracy of softmax models. By enforcing detectability of changes in the input using a gradient penalty, we are able to reliably detect out of distribution data. Our uncertainty quantification scales well to large datasets, and using a single model, we improve upon or match Deep Ensembles in out of distribution detection on notable difficult dataset pairs such as FashionMNIST vs. MNIST, and CIFAR-10 vs. SVHN.

ICRA Conference 2020 Conference Paper

Uncertainty Quantification with Statistical Guarantees in End-to-End Autonomous Driving Control

• Rhiannon Michelmore
• Matthew Wicker
• Luca Laurenti
• Luca Cardelli
• Yarin Gal
• Marta Kwiatkowska

Deep neural network controllers for autonomous driving have recently benefited from significant performance improvements, and have begun deployment in the real world. Prior to their widespread adoption, safety guarantees are needed on the controller behaviour that properly take account of the uncertainty within the model as well as sensor noise. Bayesian neural networks, which assume a prior over the weights, have been shown capable of producing such uncertainty measures, but properties surrounding their safety have not yet been quantified for use in autonomous driving scenarios. In this paper, we develop a framework based on a state-of-the-art simulator for evaluating end-to-end Bayesian controllers. In addition to computing pointwise uncertainty measures that can be computed in real time and with statistical guarantees, we also provide a method for estimating the probability that, given a scenario, the controller keeps the car safe within a finite horizon. We experimentally evaluate the quality of uncertainty computation by three Bayesian inference methods in different scenarios and show how the uncertainty measures can be combined and calibrated for use in collision avoidance. Our results suggest that uncertainty estimates can greatly aid decision making in autonomous driving.

ICLR Conference 2020 Conference Paper

VariBAD: A Very Good Method for Bayes-Adaptive Deep RL via Meta-Learning

• Luisa M. Zintgraf
• Kyriacos Shiarlis
• Maximilian Igl
• Sebastian Schulze
• Yarin Gal
• Katja Hofmann
• Shimon Whiteson

Trading off exploration and exploitation in an unknown environment is key to maximising expected return during learning. A Bayes-optimal policy, which does so optimally, conditions its actions not only on the environment state but on the agent’s uncertainty about the environment. Computing a Bayes-optimal policy is however intractable for all but the smallest tasks. In this paper, we introduce variational Bayes-Adaptive Deep RL (variBAD), a way to meta-learn to perform approximate inference in an unknown environment, and incorporate task uncer- tainty directly during action selection. In a grid-world domain, we illustrate how variBAD performs structured online exploration as a function of task uncertainty. We further evaluate variBAD on MuJoCo domains widely used in meta-RL and show that it achieves higher online return than existing methods.

NeurIPS Conference 2019 Conference Paper

BatchBALD: Efficient and Diverse Batch Acquisition for Deep Bayesian Active Learning

• Andreas Kirsch
• Joost van Amersfoort
• Yarin Gal

We develop BatchBALD, a tractable approximation to the mutual information between a batch of points and model parameters, which we use as an acquisition function to select multiple informative points jointly for the task of deep Bayesian active learning. BatchBALD is a greedy linear-time $1 - \nicefrac{1}{e}$-approximate algorithm amenable to dynamic programming and efficient caching. We compare BatchBALD to the commonly used approach for batch data acquisition and find that the current approach acquires similar and redundant points, sometimes performing worse than randomly acquiring data. We finish by showing that, using BatchBALD to consider dependencies within an acquisition batch, we achieve new state of the art performance on standard benchmarks, providing substantial data efficiency improvements in batch acquisition.

NeurIPS Conference 2018 Conference Paper

BRUNO: A Deep Recurrent Model for Exchangeable Data

• Iryna Korshunova
• Jonas Degrave
• Ferenc Huszar
• Yarin Gal
• Arthur Gretton
• Joni Dambre

We present a novel model architecture which leverages deep learning tools to perform exact Bayesian inference on sets of high dimensional, complex observations. Our model is provably exchangeable, meaning that the joint distribution over observations is invariant under permutation: this property lies at the heart of Bayesian inference. The model does not require variational approximations to train, and new samples can be generated conditional on previous samples, with cost linear in the size of the conditioning set. The advantages of our architecture are demonstrated on learning tasks that require generalisation from short observed sequences while modelling sequence variability, such as conditional image generation, few-shot learning, and anomaly detection.

ICML Conference 2018 Conference Paper

Fast and Scalable Bayesian Deep Learning by Weight-Perturbation in Adam

• Mohammad Emtiyaz Khan
• Didrik Nielsen
• Voot Tangkaratt
• Wu Lin
• Yarin Gal
• Akash Srivastava

Uncertainty computation in deep learning is essential to design robust and reliable systems. Variational inference (VI) is a promising approach for such computation, but requires more effort to implement and execute compared to maximum-likelihood methods. In this paper, we propose new natural-gradient algorithms to reduce such efforts for Gaussian mean-field VI. Our algorithms can be implemented within the Adam optimizer by perturbing the network weights during gradient evaluations, and uncertainty estimates can be cheaply obtained by using the vector that adapts the learning rate. This requires lower memory, computation, and implementation effort than existing VI methods, while obtaining uncertainty estimates of comparable quality. Our empirical results confirm this and further suggest that the weight-perturbation in our algorithm could be useful for exploration in reinforcement learning and stochastic optimization.

UAI Conference 2018 Conference Paper

Understanding Measures of Uncertainty for Adversarial Example Detection

• Lewis Smith
• Yarin Gal

by measuring the distance of the perturbed input to the image manifold. Measuring uncertainty is a promising technique for detecting adversarial examples, crafted inputs on which the model predicts an incorrect class with high confidence. There are various measures of uncertainty, including predictive entropy and mutual information, each capturing distinct types of uncertainty. We study these measures, and shed light on why mutual information seems to be effective at the task of adversarial example detection. We highlight failure modes for MC dropout, a widely used approach for estimating uncertainty in deep models. This leads to an improved understanding of the drawbacks of current methods, and a proposal to improve the quality of uncertainty estimates using probabilistic model ensembles. We give illustrative experiments using MNIST to demonstrate the intuition underlying the different measures of uncertainty, as well as experiments on a realworld Kaggle dogs vs cats classification dataset. Hypothetically, such distances could be measured using nearest neighbour approaches, or by assessing the probability of the input under a density model on image space. However, approaches based on geometric distance are a suboptimal choice for images, as pixel-wise distance is a poor metric for perceptual similarity; similarly, density modelling is difficult to scale to the high dimensional spaces found in image recognition. Instead, we may consider proxies to the distance from the image manifold. For example, the model uncertainty of a discriminative Bayesian classification model should

NeurIPS Conference 2017 Conference Paper

Concrete Dropout

• Yarin Gal
• Jiri Hron
• Alex Kendall

Dropout is used as a practical tool to obtain uncertainty estimates in large vision models and reinforcement learning (RL) tasks. But to obtain well-calibrated uncertainty estimates, a grid-search over the dropout probabilities is necessary—a prohibitive operation with large models, and an impossible one with RL. We propose a new dropout variant which gives improved performance and better calibrated uncertainties. Relying on recent developments in Bayesian deep learning, we use a continuous relaxation of dropout’s discrete masks. Together with a principled optimisation objective, this allows for automatic tuning of the dropout probability in large models, and as a result faster experimentation cycles. In RL this allows the agent to adapt its uncertainty dynamically as more data is observed. We analyse the proposed variant extensively on a range of tasks, and give insights into common practice in the field where larger dropout probabilities are often used in deeper model layers.

IJCAI Conference 2017 Conference Paper

Concrete Problems for Autonomous Vehicle Safety: Advantages of Bayesian Deep Learning

• Rowan McAllister
• Yarin Gal
• Alex Kendall
• Mark van der Wilk
• Amar Shah
• Roberto Cipolla
• Adrian Weller

Autonomous vehicle (AV) software is typically composed of a pipeline of individual components, linking sensor inputs to motor outputs. Erroneous component outputs propagate downstream, hence safe AV software must consider the ultimate effect of each component’s errors. Further, improving safety alone is not sufficient. Passengers must also feel safe to trust and use AV systems. To address such concerns, we investigate three under-explored themes for AV research: safety, interpretability, and compliance. Safety can be improved by quantifying the uncertainties of component outputs and propagating them forward through the pipeline. Interpretability is concerned with explaining what the AV observes and why it makes the decisions it does, building reassurance with the passenger. Compliance refers to maintaining some control for the passenger. We discuss open challenges for research within these themes. We highlight the need for concrete evaluation metrics, propose example problems, and highlight possible solutions.

ICML Conference 2017 Conference Paper

Deep Bayesian Active Learning with Image Data

• Yarin Gal
• Riashat Islam
• Zoubin Ghahramani

Even though active learning forms an important pillar of machine learning, deep learning tools are not prevalent within it. Deep learning poses several difficulties when used in an active learning setting. First, active learning (AL) methods generally rely on being able to learn and update models from small amounts of data. Recent advances in deep learning, on the other hand, are notorious for their dependence on large amounts of data. Second, many AL acquisition functions rely on model uncertainty, yet deep learning methods rarely represent such model uncertainty. In this paper we combine recent advances in Bayesian deep learning into the active learning framework in a practical way. We develop an active learning framework for high dimensional data, a task which has been extremely challenging so far, with very sparse existing literature. Taking advantage of specialised models such as Bayesian convolutional neural networks, we demonstrate our active learning techniques with image data, obtaining a significant improvement on existing active learning approaches. We demonstrate this on both the MNIST dataset, as well as for skin cancer diagnosis from lesion images (ISIC2016 task).

ICML Conference 2017 Conference Paper

Dropout Inference in Bayesian Neural Networks with Alpha-divergences

• Yingzhen Li
• Yarin Gal

To obtain uncertainty estimates with real-world Bayesian deep learning models, practical inference approximations are needed. Dropout variational inference (VI) for example has been used for machine vision and medical applications, but VI can severely underestimates model uncertainty. Alpha-divergences are alternative divergences to VI’s KL objective, which are able to avoid VI’s uncertainty underestimation. But these are hard to use in practice: existing techniques can only use Gaussian approximating distributions, and require existing models to be changed radically, thus are of limited use for practitioners. We propose a re-parametrisation of the alpha-divergence objectives, deriving a simple inference technique which, together with dropout, can be easily implemented with existing models by simply changing the loss of the model. We demonstrate improved uncertainty estimates and accuracy compared to VI in dropout networks. We study our model’s epistemic uncertainty far away from the data using adversarial images, showing that these can be distinguished from non-adversarial images by examining our model’s uncertainty.

NeurIPS Conference 2017 Conference Paper

Real Time Image Saliency for Black Box Classifiers

• Piotr Dabkowski
• Yarin Gal

In this work we develop a fast saliency detection method that can be applied to any differentiable image classifier. We train a masking model to manipulate the scores of the classifier by masking salient parts of the input image. Our model generalises well to unseen images and requires a single forward pass to perform saliency detection, therefore suitable for use in real-time systems. We test our approach on CIFAR-10 and ImageNet datasets and show that the produced saliency maps are easily interpretable, sharp, and free of artifacts. We suggest a new metric for saliency and test our method on the ImageNet object localisation task. We achieve results outperforming other weakly supervised methods.

NeurIPS Conference 2017 Conference Paper

What Uncertainties Do We Need in Bayesian Deep Learning for Computer Vision?

• Alex Kendall
• Yarin Gal

There are two major types of uncertainty one can model. Aleatoric uncertainty captures noise inherent in the observations. On the other hand, epistemic uncertainty accounts for uncertainty in the model - uncertainty which can be explained away given enough data. Traditionally it has been difficult to model epistemic uncertainty in computer vision, but with new Bayesian deep learning tools this is now possible. We study the benefits of modeling epistemic vs. aleatoric uncertainty in Bayesian deep learning models for vision tasks. For this we present a Bayesian deep learning framework combining input-dependent aleatoric uncertainty together with epistemic uncertainty. We study models under the framework with per-pixel semantic segmentation and depth regression tasks. Further, our explicit uncertainty formulation leads to new loss functions for these tasks, which can be interpreted as learned attenuation. This makes the loss more robust to noisy data, also giving new state-of-the-art results on segmentation and depth regression benchmarks.

NeurIPS Conference 2016 Conference Paper

A Theoretically Grounded Application of Dropout in Recurrent Neural Networks

• Yarin Gal
• Zoubin Ghahramani

Recurrent neural networks (RNNs) stand at the forefront of many recent developments in deep learning. Yet a major difficulty with these models is their tendency to overfit, with dropout shown to fail when applied to recurrent layers. Recent results at the intersection of Bayesian modelling and deep learning offer a Bayesian interpretation of common deep learning techniques such as dropout. This grounding of dropout in approximate Bayesian inference suggests an extension of the theoretical results, offering insights into the use of dropout with RNN models. We apply this new variational inference based dropout technique in LSTM and GRU models, assessing it on language modelling and sentiment analysis tasks. The new approach outperforms existing techniques, and to the best of our knowledge improves on the single model state-of-the-art in language modelling with the Penn Treebank (73. 4 test perplexity). This extends our arsenal of variational tools in deep learning.

ICML Conference 2016 Conference Paper

Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning

• Yarin Gal
• Zoubin Ghahramani

Deep learning tools have gained tremendous attention in applied machine learning. However such tools for regression and classification do not capture model uncertainty. In comparison, Bayesian models offer a mathematically grounded framework to reason about model uncertainty, but usually come with a prohibitive computational cost. In this paper we develop a new theoretical framework casting dropout training in deep neural networks (NNs) as approximate Bayesian inference in deep Gaussian processes. A direct result of this theory gives us tools to model uncertainty with dropout NNs – extracting information from existing models that has been thrown away so far. This mitigates the problem of representing uncertainty in deep learning without sacrificing either computational complexity or test accuracy. We perform an extensive study of the properties of dropout’s uncertainty. Various network architectures and non-linearities are assessed on tasks of regression and classification, using MNIST as an example. We show a considerable improvement in predictive log-likelihood and RMSE compared to existing state-of-the-art methods, and finish by using dropout’s uncertainty in deep reinforcement learning.

ICML Conference 2015 Conference Paper

Improving the Gaussian Process Sparse Spectrum Approximation by Representing Uncertainty in Frequency Inputs

• Yarin Gal
• Richard E. Turner

Standard sparse pseudo-input approximations to the Gaussian process (GP) cannot handle complex functions well. Sparse spectrum alternatives attempt to answer this but are known to over-fit. We suggest the use of variational inference for the sparse spectrum approximation to avoid both issues. We model the covariance function with a finite Fourier series approximation and treat it as a random variable. The random covariance function has a posterior, on which a variational distribution is placed. The variational distribution transforms the random covariance function to fit the data. We study the properties of our approximate inference, compare it to alternative ones, and extend it to the distributed and stochastic domains. Our approximation captures complex functions better than standard approaches and avoids over-fitting.

ICML Conference 2015 Conference Paper

Latent Gaussian Processes for Distribution Estimation of Multivariate Categorical Data

• Yarin Gal
• Yutian Chen 0001
• Zoubin Ghahramani

Multivariate categorical data occur in many applications of machine learning. One of the main difficulties with these vectors of categorical variables is sparsity. The number of possible observations grows exponentially with vector length, but dataset diversity might be poor in comparison. Recent models have gained significant improvement in supervised tasks with this data. These models embed observations in a continuous space to capture similarities between them. Building on these ideas we propose a Bayesian model for the unsupervised task of distribution estimation of multivariate categorical data. We model vectors of categorical variables as generated from a non-linear transformation of a continuous latent space. Non-linearity captures multi-modality in the distribution. The continuous representation addresses sparsity. Our model ties together many existing models, linking the linear categorical latent Gaussian model, the Gaussian process latent variable model, and Gaussian process classification. We derive inference for our model based on recent developments in sampling based variational inference. We show empirically that the model outperforms its linear and discrete counterparts in imputation tasks of sparse data.

NeurIPS Conference 2014 Conference Paper

Distributed Variational Inference in Sparse Gaussian Process Regression and Latent Variable Models

• Yarin Gal
• Mark van der Wilk
• Carl Edward Rasmussen

Gaussian processes (GPs) are a powerful tool for probabilistic inference over functions. They have been applied to both regression and non-linear dimensionality reduction, and offer desirable properties such as uncertainty estimates, robustness to over-fitting, and principled ways for tuning hyper-parameters. However the scalability of these models to big datasets remains an active topic of research. We introduce a novel re-parametrisation of variational inference for sparse GP regression and latent variable models that allows for an efficient distributed algorithm. This is done by exploiting the decoupling of the data given the inducing points to re-formulate the evidence lower bound in a Map-Reduce setting. We show that the inference scales well with data and computational resources, while preserving a balanced distribution of the load among the nodes. We further demonstrate the utility in scaling Gaussian processes to big data. We show that GP performance improves with increasing amounts of data in regression (on flight data with 2 million records) and latent variable modelling (on MNIST). The results show that GPs perform better than many common models often used for big data.

ICML Conference 2014 Conference Paper

Pitfalls in the use of Parallel Inference for the Dirichlet Process

• Yarin Gal
• Zoubin Ghahramani

Recent work done by Lovell, Adams, and Mansingka (2012) and Williamson, Dubey, and Xing (2013) has suggested an alternative parametrisation for the Dirichlet process in order to derive non-approximate parallel MCMC inference for it - work which has been picked-up and implemented in several different fields. In this paper we show that the approach suggested is impractical due to an extremely unbalanced distribution of the data. We characterise the requirements of efficient parallel inference for the Dirichlet process and show that the proposed inference fails most of these requirements (while approximate approaches often satisfy most of them). We present both theoretical and experimental evidence, analysing the load balance for the inference and showing that it is independent of the size of the dataset and the number of nodes available in the parallel implementation. We end with suggestions of alternative paths of research for efficient non-approximate parallel inference for the Dirichlet process.