Author name cluster

Tom Rainforth

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32 papers

2 author rows

ICML Conference 2025 Conference Paper

Do Bayesian Neural Networks Actually Behave Like Bayesian Models?

Gábor Pituk
Vik Shirvaikar
Tom Rainforth

We empirically investigate how well popular approximate inference algorithms for Bayesian Neural Networks (BNNs) respect the theoretical properties of Bayesian belief updating. We find strong evidence on synthetic regression and real-world image classification tasks that common BNN algorithms such as variational inference, Laplace approximation, SWAG, and SGLD fail to update in a consistent manner, forget about old data under sequential updates, and violate the predictive coherence properties that would be expected of Bayesian methods. These observed behaviors imply that care should be taken when treating BNNs as true Bayesian models, particularly when using them beyond static prediction settings, such as for active, continual, or transfer learning.

ICML Conference 2025 Conference Paper

Rethinking Aleatoric and Epistemic Uncertainty

Freddie Bickford Smith
Jannik Kossen
Eleanor Trollope
Mark van der Wilk
Adam Foster 0001
Tom Rainforth

The ideas of aleatoric and epistemic uncertainty are widely used to reason about the probabilistic predictions of machine-learning models. We identify incoherence in existing discussions of these ideas and suggest this stems from the aleatoric-epistemic view being insufficiently expressive to capture all the distinct quantities that researchers are interested in. To address this we present a decision-theoretic perspective that relates rigorous notions of uncertainty, predictive performance and statistical dispersion in data. This serves to support clearer thinking as the field moves forward. Additionally we provide insights into popular information-theoretic quantities, showing they can be poor estimators of what they are often purported to measure, while also explaining how they can still be useful in guiding data acquisition.

ICLR Conference 2025 Conference Paper

Shh, don't say that! Domain Certification in LLMs

Cornelius Emde
Alasdair Paren
Preetham Arvind
Maxime Guillaume Kayser
Tom Rainforth
Thomas Lukasiewicz
Philip H. S. Torr
Adel Bibi

Large language models (LLMs) are often deployed to do constrained tasks, with narrow domains. For example, customer support bots can be built on top of LLMs, relying on their broad language understanding and capabilities to enhance performance. However, these LLMs are adversarially susceptible, potentially generating outputs outside the intended domain. To formalize, assess and mitigate this risk, we introduce domain certification; a guarantee that accurately characterizes the out-of-domain behavior of language models. We then propose a simple yet effective approach dubbed VALID that provides adversarial bounds as a certificate. Finally, we evaluate our method across a diverse set of datasets, demonstrating that it yields meaningful certificates.

ICML Conference 2025 Conference Paper

Step-DAD: Semi-Amortized Policy-Based Bayesian Experimental Design

Marcel Hedman
Desi R. Ivanova
Cong Guan
Tom Rainforth

We develop a semi-amortized, policy-based, approach to Bayesian experimental design (BED) called Stepwise Deep Adaptive Design (Step-DAD). Like existing, fully amortized, policy-based BED approaches, Step-DAD trains a design policy upfront before the experiment. However, rather than keeping this policy fixed, Step-DAD periodically updates it as data is gathered, refining it to the particular experimental instance. This test-time adaptation improves both the flexibility and the robustness of the design strategy compared with existing approaches. Empirically, Step-DAD consistently demonstrates superior decision-making and robustness compared with current state-of-the-art BED methods.

ICML Conference 2024 Conference Paper

Generative Flows on Discrete State-Spaces: Enabling Multimodal Flows with Applications to Protein Co-Design

Andrew Campbell
Jason Yim
Regina Barzilay
Tom Rainforth
Tommi S. Jaakkola

Combining discrete and continuous data is an important capability for generative models. We present Discrete Flow Models (DFMs), a new flow-based model of discrete data that provides the missing link in enabling flow-based generative models to be applied to multimodal continuous and discrete data problems. Our key insight is that the discrete equivalent of continuous space flow matching can be realized using Continuous Time Markov Chains. DFMs benefit from a simple derivation that includes discrete diffusion models as a specific instance while allowing improved performance over existing diffusion-based approaches. We utilize our DFMs method to build a multimodal flow-based modeling framework. We apply this capability to the task of protein co-design, wherein we learn a model for jointly generating protein structure and sequence. Our approach achieves state-of-the-art co-design performance while allowing the same multimodal model to be used for flexible generation of the sequence or structure.

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.

TMLR Journal 2024 Journal Article

Incorporating Unlabelled Data into Bayesian Neural Networks

Mrinank Sharma
Tom Rainforth
Yee Whye Teh
Vincent Fortuin

Conventional Bayesian Neural Networks (BNNs) are unable to leverage unlabelled data to improve their predictions. To overcome this limitation, we introduce Self-Supervised Bayesian Neural Networks, which use unlabelled data to learn models with suitable prior predictive distributions. This is achieved by leveraging contrastive pretraining techniques and optimising a variational lower bound. We then show that the prior predictive distributions of self-supervised BNNs capture problem semantics better than conventional BNN priors. In turn, our approach offers improved predictive performance over conventional BNNs, especially in low-budget regimes.

ICLR Conference 2024 Conference Paper

SelfCheck: Using LLMs to Zero-Shot Check Their Own Step-by-Step Reasoning

Ning Miao
Yee Whye Teh
Tom Rainforth

The recent progress in large language models (LLMs), especially the invention of chain-of-thought prompting, has made it possible to automatically answer questions by stepwise reasoning. However, when faced with more complicated problems that require non-linear thinking, even the strongest LLMs make mistakes. To address this, we explore whether LLMs are able to recognize errors in their own step-by-step reasoning, without resorting to external resources. To this end, we propose SelfCheck, a general-purpose zero-shot verification schema for recognizing such errors. We then use the results of these checks to improve question-answering performance by conducting weighted voting on multiple solutions to the question. We test SelfCheck on math- and logic-based datasets and find that it successfully recognizes errors and, in turn, increases final answer accuracies.

ICML Conference 2023 Conference Paper

CO-BED: Information-Theoretic Contextual Optimization via Bayesian Experimental Design

Desi R. Ivanova
Joel Jennings
Tom Rainforth
Cheng Zhang 0005
Adam Foster 0001

We formalize the problem of contextual optimization through the lens of Bayesian experimental design and propose CO-BED—a general, model-agnostic framework for designing contextual experiments using information-theoretic principles. After formulating a suitable information-based objective, we employ black-box variational methods to simultaneously estimate it and optimize the designs in a single stochastic gradient scheme. In addition, to accommodate discrete actions within our framework, we propose leveraging continuous relaxation schemes, which can naturally be integrated into our variational objective. As a result, CO-BED provides a general and automated solution to a wide range of contextual optimization problems. We illustrate its effectiveness in a number of experiments, where CO-BED demonstrates competitive performance even when compared to bespoke, model-specific alternatives.

ICML Conference 2023 Conference Paper

Learning Instance-Specific Augmentations by Capturing Local Invariances

Ning Miao
Tom Rainforth
Emile Mathieu
Yann Dubois
Yee Whye Teh
Adam Foster 0001
Hyunjik Kim

We introduce InstaAug, a method for automatically learning input-specific augmentations from data. Previous methods for learning augmentations have typically assumed independence between the original input and the transformation applied to that input. This can be highly restrictive, as the invariances we hope our augmentation will capture are themselves often highly input dependent. InstaAug instead introduces a learnable invariance module that maps from inputs to tailored transformation parameters, allowing local invariances to be captured. This can be simultaneously trained alongside the downstream model in a fully end-to-end manner, or separately learned for a pre-trained model. We empirically demonstrate that InstaAug learns meaningful input-dependent augmentations for a wide range of transformation classes, which in turn provides better performance on both supervised and self-supervised tasks.

UAI Conference 2022 Conference Paper

Expectation programming: Adapting probabilistic programming systems to estimate expectations efficiently

Tim Reichelt
Adam Golinski
C. -H. Luke Ong
Tom Rainforth

We show that the standard computational pipeline of probabilistic programming systems (PPSs) can be inefficient for estimating expectations and introduce the concept of expectation programming to address this. In expectation programming, the aim of the backend inference engine is to directly estimate expected return values of programs, as opposed to approximating their conditional distributions. This distinction, while subtle, allows us to achieve substantial performance improvements over the standard PPS computational pipeline by tailoring computation to the expectation we care about. We realize a particular instance of our expectation programming concept, Expectation Programming in Turing (EPT), by extending the PPS Turing to allow so-called target-aware inference to be run automatically. We then verify the statistical soundness of EPT theoretically, and show that it provides substantial empirical gains in practice.

ICLR Conference 2022 Conference Paper

Learning Multimodal VAEs through Mutual Supervision

Tom Joy
Yuge Shi
Philip H. S. Torr
Tom Rainforth
Sebastian M. Schmon
N. Siddharth 0001

Multimodal VAEs seek to model the joint distribution over heterogeneous data (e.g.\ vision, language), whilst also capturing a shared representation across such modalities. Prior work has typically combined information from the modalities by reconciling idiosyncratic representations directly in the recognition model through explicit products, mixtures, or other such factorisations. Here we introduce a novel alternative, the MEME, that avoids such explicit combinations by repurposing semi-supervised VAEs to combine information between modalities implicitly through mutual supervision. This formulation naturally allows learning from partially-observed data where some modalities can be entirely missing---something that most existing approaches either cannot handle, or do so to a limited extent. We demonstrate that MEME outperforms baselines on standard metrics across both partial and complete observation schemes on the MNIST-SVHN (image--image) and CUB (image--text) datasets. We also contrast the quality of the representations learnt by mutual supervision against standard approaches and observe interesting trends in its ability to capture relatedness between data.

ICLR Conference 2022 Conference Paper

On Incorporating Inductive Biases into VAEs

Ning Miao
Emile Mathieu
Siddharth N
Yee Whye Teh
Tom Rainforth

We explain why directly changing the prior can be a surprisingly ineffective mechanism for incorporating inductive biases into variational auto-encoders (VAEs), and introduce a simple and effective alternative approach: Intermediary Latent Space VAEs (InteL-VAEs). InteL-VAEs use an intermediary set of latent variables to control the stochasticity of the encoding process, before mapping these in turn to the latent representation using a parametric function that encapsulates our desired inductive bias(es). This allows us to impose properties like sparsity or clustering on learned representations, and incorporate human knowledge into the generative model. Whereas changing the prior only indirectly encourages behavior through regularizing the encoder, InteL-VAEs are able to directly enforce desired characteristics. Moreover, they bypass the computation and encoder design issues caused by non-Gaussian priors, while allowing for additional flexibility through training of the parametric mapping function. We show that these advantages, in turn, lead to both better generative models and better representations being learned.

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.

ICLR Conference 2021 Conference Paper

Capturing Label Characteristics in VAEs

Tom Joy
Sebastian M. Schmon
Philip H. S. Torr
N. Siddharth 0001
Tom Rainforth

We present a principled approach to incorporating labels in variational autoencoders (VAEs) that captures the rich characteristic information associated with those labels. While prior work has typically conflated these by learning latent variables that directly correspond to label values, we argue this is contrary to the intended effect of supervision in VAEs—capturing rich label characteristics with the latents. For example, we may want to capture the characteristics of a face that make it look young, rather than just the age of the person. To this end, we develop a novel VAE model, the characteristic capturing VAE (CCVAE), which “reparameterizes” supervision through auxiliary variables and a concomitant variational objective. Through judicious structuring of mappings between latent and auxiliary variables, we show that the CCVAE can effectively learn meaningful representations of the characteristics of interest across a variety of supervision schemes. In particular, we show that the CCVAE allows for more effective and more general interventions to be performed, such as smooth traversals within the characteristics for a given label, diverse conditional generation, and transferring characteristics across datapoints.

ICML Conference 2021 Conference Paper

Deep Adaptive Design: Amortizing Sequential Bayesian Experimental Design

Adam Foster 0001
Desi R. Ivanova
Ilyas Malik
Tom Rainforth

We introduce Deep Adaptive Design (DAD), a method for amortizing the cost of adaptive Bayesian experimental design that allows experiments to be run in real-time. Traditional sequential Bayesian optimal experimental design approaches require substantial computation at each stage of the experiment. This makes them unsuitable for most real-world applications, where decisions must typically be made quickly. DAD addresses this restriction by learning an amortized design network upfront and then using this to rapidly run (multiple) adaptive experiments at deployment time. This network represents a design policy which takes as input the data from previous steps, and outputs the next design using a single forward pass; these design decisions can be made in milliseconds during the live experiment. To train the network, we introduce contrastive information bounds that are suitable objectives for the sequential setting, and propose a customized network architecture that exploits key symmetries. We demonstrate that DAD successfully amortizes the process of experimental design, outperforming alternative strategies on a number of problems.

ICLR Conference 2021 Conference Paper

Improving Transformation Invariance in Contrastive Representation Learning

Adam Foster 0001
Rattana Pukdee
Tom Rainforth

We propose methods to strengthen the invariance properties of representations obtained by contrastive learning. While existing approaches implicitly induce a degree of invariance as representations are learned, we look to more directly enforce invariance in the encoding process. To this end, we first introduce a training objective for contrastive learning that uses a novel regularizer to control how the representation changes under transformation. We show that representations trained with this objective perform better on downstream tasks and are more robust to the introduction of nuisance transformations at test time. Second, we propose a change to how test time representations are generated by introducing a feature averaging approach that combines encodings from multiple transformations of the original input, finding that this leads to across the board performance gains. Finally, we introduce the novel Spirograph dataset to explore our ideas in the context of a differentiable generative process with multiple downstream tasks, showing that our techniques for learning invariance are highly beneficial.

ICLR Conference 2021 Conference Paper

Improving VAEs' Robustness to Adversarial Attack

Matthew Willetts
Alexander Camuto
Tom Rainforth
Stephen J. Roberts
Chris C. Holmes

Variational autoencoders (VAEs) have recently been shown to be vulnerable to adversarial attacks, wherein they are fooled into reconstructing a chosen target image. However, how to defend against such attacks remains an open problem. We make significant advances in addressing this issue by introducing methods for producing adversarially robust VAEs. Namely, we first demonstrate that methods proposed to obtain disentangled latent representations produce VAEs that are more robust to these attacks. However, this robustness comes at the cost of reducing the quality of the reconstructions. We ameliorate this by applying disentangling methods to hierarchical VAEs. The resulting models produce high--fidelity autoencoders that are also adversarially robust. We confirm their capabilities on several different datasets and with current state-of-the-art VAE adversarial attacks, and also show that they increase the robustness of downstream tasks to attack.

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.

ICML Conference 2021 Conference Paper

Probabilistic Programs with Stochastic Conditioning

David Tolpin
Yuan Zhou 0013
Tom Rainforth
Hongseok Yang

We tackle the problem of conditioning probabilistic programs on distributions of observable variables. Probabilistic programs are usually conditioned on samples from the joint data distribution, which we refer to as deterministic conditioning. However, in many real-life scenarios, the observations are given as marginal distributions, summary statistics, or samplers. Conventional probabilistic programming systems lack adequate means for modeling and inference in such scenarios. We propose a generalization of deterministic conditioning to stochastic conditioning, that is, conditioning on the marginal distribution of a variable taking a particular form. To this end, we first define the formal notion of stochastic conditioning and discuss its key properties. We then show how to perform inference in the presence of stochastic conditioning. We demonstrate potential usage of stochastic conditioning on several case studies which involve various kinds of stochastic conditioning and are difficult to solve otherwise. Although we present stochastic conditioning in the context of probabilistic programming, our formalization is general and applicable to other settings.

UAI Conference 2021 Conference Paper

Statistically robust neural network classification

Benjie Wang 0001
Stefan Webb
Tom Rainforth

Despite their numerous successes, there are many scenarios where adversarial risk metrics do not provide an appropriate measure of robustness. For example, test-time perturbations may occur in a probabilistic manner rather than being generated by an explicit adversary, while the poor train–test generalization of adversarial metrics can limit their usage to simple problems. Motivated by this, we develop a probabilistic robust risk framework, the statistically robust risk (SRR), which considers pointwise corruption distributions, as opposed to worst-case adversaries. The SRR provides a distinct and complementary measure of robust performance, compared to natural and adversarial risk. We show that the SRR admits estimation and training schemes which are as simple and efficient as for the natural risk: these simply require noising the inputs, but with a principled derivation for exactly how and why this should be done. Furthermore, we demonstrate both theoretically and experimentally that it can provide superior generalization performance compared with adversarial risks, enabling application to high-dimensional datasets.

ICML Conference 2020 Conference Paper

Divide, Conquer, and Combine: a New Inference Strategy for Probabilistic Programs with Stochastic Support

Yuan Zhou 0013
Hongseok Yang
Yee Whye Teh
Tom Rainforth

Universal probabilistic programming systems (PPSs) provide a powerful framework for specifying rich probabilistic models. They further attempt to automate the process of drawing inferences from these models, but doing this successfully is severely hampered by the wide range of non–standard models they can express. As a result, although one can specify complex models in a universal PPS, the provided inference engines often fall far short of what is required. In particular, we show that they produce surprisingly unsatisfactory performance for models where the support varies between executions, often doing no better than importance sampling from the prior. To address this, we introduce a new inference framework: Divide, Conquer, and Combine, which remains efficient for such models, and show how it can be implemented as an automated and generic PPS inference engine. We empirically demonstrate substantial performance improvements over existing approaches on three examples.

JMLR Journal 2020 Journal Article

Target–Aware Bayesian Inference: How to Beat Optimal Conventional Estimators

Tom Rainforth
Adam Golinski
Frank Wood
Sheheryar Zaidi

Standard approaches for Bayesian inference focus solely on approximating the posterior distribution. Typically, this approximation is, in turn, used to calculate expectations for one or more target functions—a computational pipeline that is inefficient when the target function(s) are known upfront. We address this inefficiency by introducing a framework for target–aware Bayesian inference (TABI) that estimates these expectations directly. While conventional Monte Carlo estimators have a fundamental limit on the error they can achieve for a given sample size, our TABI framework is able to breach this limit; it can theoretically produce arbitrarily accurate estimators using only three samples, while we show empirically that it can also breach this limit in practice. We utilize our TABI framework by combining it with adaptive importance sampling approaches and show both theoretically and empirically that the resulting estimators are capable of converging faster than the standard $\mathcal{O}(1/N)$ Monte Carlo rate, potentially producing rates as fast as $\mathcal{O}(1/N^2)$. We further combine our TABI framework with amortized inference methods, to produce a method for amortizing the cost of calculating expectations. Finally, we show how TABI can be used to convert any marginal likelihood estimator into a target aware inference scheme and demonstrate the substantial benefits this can yield. [abs] [ pdf ][ bib ] [ code ] &copy JMLR 2020. ( edit, beta )

ICML Conference 2019 Conference Paper

Amortized Monte Carlo Integration

Adam Golinski
Frank Wood
Tom Rainforth

Current approaches to amortizing Bayesian inference focus solely on approximating the posterior distribution. Typically, this approximation is, in turn, used to calculate expectations for one or more target functions{—}a computational pipeline which is inefficient when the target function(s) are known upfront. In this paper, we address this inefficiency by introducing AMCI, a method for amortizing Monte Carlo integration directly. AMCI operates similarly to amortized inference but produces three distinct amortized proposals, each tailored to a different component of the overall expectation calculation. At runtime, samples are produced separately from each amortized proposal, before being combined to an overall estimate of the expectation. We show that while existing approaches are fundamentally limited in the level of accuracy they can achieve, AMCI can theoretically produce arbitrarily small errors for any integrable target function using only a single sample from each proposal at runtime. We further show that it is able to empirically outperform the theoretically optimal selfnormalized importance sampler on a number of example problems. Furthermore, AMCI allows not only for amortizing over datasets but also amortizing over target functions.

ICML Conference 2019 Conference Paper

Disentangling Disentanglement in Variational Autoencoders

Emile Mathieu
Tom Rainforth
N. Siddharth 0001
Yee Whye Teh

We develop a generalisation of disentanglement in variational autoencoders (VAEs)—decomposition of the latent representation—characterising it as the fulfilment of two factors: a) the latent encodings of the data having an appropriate level of overlap, and b) the aggregate encoding of the data conforming to a desired structure, represented through the prior. Decomposition permits disentanglement, i. e. explicit independence between latents, as a special case, but also allows for a much richer class of properties to be imposed on the learnt representation, such as sparsity, clustering, independent subspaces, or even intricate hierarchical dependency relationships. We show that the $\beta$-VAE varies from the standard VAE predominantly in its control of latent overlap and that for the standard choice of an isotropic Gaussian prior, its objective is invariant to rotations of the latent representation. Viewed from the decomposition perspective, breaking this invariance with simple manipulations of the prior can yield better disentanglement with little or no detriment to reconstructions. We further demonstrate how other choices of prior can assist in producing different decompositions and introduce an alternative training objective that allows the control of both decomposition factors in a principled manner.

NeurIPS Conference 2018 Conference Paper

Faithful Inversion of Generative Models for Effective Amortized Inference

Stefan Webb
Adam Golinski
Rob Zinkov
Siddharth N
Tom Rainforth
Yee Whye Teh
Frank Wood

Inference amortization methods share information across multiple posterior-inference problems, allowing each to be carried out more efficiently. Generally, they require the inversion of the dependency structure in the generative model, as the modeller must learn a mapping from observations to distributions approximating the posterior. Previous approaches have involved inverting the dependency structure in a heuristic way that fails to capture these dependencies correctly, thereby limiting the achievable accuracy of the resulting approximations. We introduce an algorithm for faithfully, and minimally, inverting the graphical model structure of any generative model. Such inverses have two crucial properties: (a) they do not encode any independence assertions that are absent from the model and; (b) they are local maxima for the number of true independencies encoded. We prove the correctness of our approach and empirically show that the resulting minimally faithful inverses lead to better inference amortization than existing heuristic approaches.

UAI Conference 2018 Conference Paper

Nesting Probabilistic Programs

Tom Rainforth

We formalize the notion of nesting probabilistic programming queries and investigate the resulting statistical implications. We demonstrate that while query nesting allows the definition of models which could not otherwise be expressed, such as those involving agents reasoning about other agents, existing systems take approaches which lead to inconsistent estimates. We show how to correct this by delineating possible ways one might want to nest queries and asserting the respective conditions required for convergence. We further introduce a new online nested Monte Carlo estimator that makes it substantially easier to ensure these conditions are met, thereby providing a simple framework for designing statistically correct inference engines. We prove the correctness of this online estimator and show that, when using the recommended setup, its asymptotic variance is always better than that of the equivalent fixed estimator, while its bias is always within a factor of two.

ICML Conference 2018 Conference Paper

On Nesting Monte Carlo Estimators

Tom Rainforth
Robert Cornish
Hongseok Yang
Andrew Warrington

Many problems in machine learning and statistics involve nested expectations and thus do not permit conventional Monte Carlo (MC) estimation. For such problems, one must nest estimators, such that terms in an outer estimator themselves involve calculation of a separate, nested, estimation. We investigate the statistical implications of nesting MC estimators, including cases of multiple levels of nesting, and establish the conditions under which they converge. We derive corresponding rates of convergence and provide empirical evidence that these rates are observed in practice. We further establish a number of pitfalls that can arise from naive nesting of MC estimators, provide guidelines about how these can be avoided, and lay out novel methods for reformulating certain classes of nested expectation problems into single expectations, leading to improved convergence rates. We demonstrate the applicability of our work by using our results to develop a new estimator for discrete Bayesian experimental design problems and derive error bounds for a class of variational objectives.

ICML Conference 2018 Conference Paper

Tighter Variational Bounds are Not Necessarily Better

Tom Rainforth
Adam R. Kosiorek
Tuan Anh Le 0001
Chris J. Maddison
Maximilian Igl
Frank Wood
Yee Whye Teh

We provide theoretical and empirical evidence that using tighter evidence lower bounds (ELBOs) can be detrimental to the process of learning an inference network by reducing the signal-to-noise ratio of the gradient estimator. Our results call into question common implicit assumptions that tighter ELBOs are better variational objectives for simultaneous model learning and inference amortization schemes. Based on our insights, we introduce three new algorithms: the partially importance weighted auto-encoder (PIWAE), the multiply importance weighted auto-encoder (MIWAE), and the combination importance weighted autoencoder (CIWAE), each of which includes the standard importance weighted auto-encoder (IWAE) as a special case. We show that each can deliver improvements over IWAE, even when performance is measured by the IWAE target itself. Furthermore, our results suggest that PIWAE may be able to deliver simultaneous improvements in the training of both the inference and generative networks.

NeurIPS Conference 2016 Conference Paper

Bayesian Optimization for Probabilistic Programs

Tom Rainforth
Tuan Anh Le
Jan-Willem van de Meent
Michael Osborne
Frank Wood

We present the first general purpose framework for marginal maximum a posteriori estimation of probabilistic program variables. By using a series of code transformations, the evidence of any probabilistic program, and therefore of any graphical model, can be optimized with respect to an arbitrary subset of its sampled variables. To carry out this optimization, we develop the first Bayesian optimization package to directly exploit the source code of its target, leading to innovations in problem-independent hyperpriors, unbounded optimization, and implicit constraint satisfaction; delivering significant performance improvements over prominent existing packages. We present applications of our method to a number of tasks including engineering design and parameter optimization.

ICML Conference 2016 Conference Paper

Interacting Particle Markov Chain Monte Carlo

Tom Rainforth
Christian A. Naesseth
Fredrik Lindsten
Brooks Paige
Jan-Willem van de Meent
Arnaud Doucet
Frank Wood

We introduce interacting particle Markov chain Monte Carlo (iPMCMC), a PMCMC method based on an interacting pool of standard and conditional sequential Monte Carlo samplers. Like related methods, iPMCMC is a Markov chain Monte Carlo sampler on an extended space. We present empirical results that show significant improvements in mixing rates relative to both non-interacting PMCMC samplers and a single PMCMC sampler with an equivalent memory and computational budget. An additional advantage of the iPMCMC method is that it is suitable for distributed and multi-core architectures.