Prediction-Oriented Bayesian Active Learning

Information-theoretic approaches to active learning have traditionally focused on maximising the information gathered about the model parameters, most commonly by optimising the BALD score. We highlight that this can be suboptimal from the perspective of predictive performance. For example, BALD lacks a notion of an input distribution and so is prone to prioritise data of limited relevance. To address this we propose the expected predictive information gain (EPIG), an acquisition function that measures information gain in the space of predictions rather than parameters. We find that using EPIG leads to stronger predictive performance compared with BALD across a range of datasets and models, and thus provides an appealing drop-in replacement.

Modern Bayesian Experimental Design

Bayesian experimental design (BED) provides a powerful and general framework for optimizing the design of experiments. However, its deployment often poses substantial computational challenges that can undermine its practical use. In this review, we outline how recent advances have transformed our ability to overcome these challenges and thus utilize BED effectively, before discussing some key areas for future development in the field.

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

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. We further introduce a relaxation scheme to allow discrete actions to be accommodated. 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.

Differentiable Multi-Target Causal Bayesian Experimental Design

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-state 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.

Efficient Real-world Testing of Causal Decision Making via Bayesian Experimental Design for Contextual Optimisation

The real-world testing of decisions made using causal machine learning models is an essential prerequisite for their successful application. We focus on evaluating and improving contextual treatment assignment decisions: these are personalised treatments applied to e.g. customers, each with their own contextual information, with the aim of maximising a reward. In this paper we introduce a model-agnostic framework for gathering data to evaluate and improve contextual decision making through Bayesian Experimental Design. Specifically, our method is used for the data-efficient evaluation of the regret of past treatment assignments. Unlike approaches such as A/B testing, our method avoids assigning treatments that are known to be highly sub-optimal, whilst engaging in some exploration to gather pertinent information. We achieve this by introducing an information-based design objective, which we optimise end-to-end. Our method applies to discrete and continuous treatments. Comparing our information-theoretic approach to baselines in several simulation studies demonstrates the superior performance of our proposed approach.

Learning Instance-Specific Data Augmentations

Existing data augmentation methods typically assume independence between transformations and inputs: they use the same transformation distribution for all input instances. We explain why this can be problematic and propose InstaAug, a method for automatically learning input-specific augmentations from data. This is achieved by introducing an augmentation module that maps an input to a distribution over transformations. This is simultaneously trained alongside the base model in a fully end-to-end manner using only the training data. We empirically demonstrate that InstaAug learns meaningful augmentations for a wide range of transformation classes, which in turn provides better performance on supervised and self-supervised tasks compared with augmentations that assume input--transformation independence.

Deep End-to-end Causal Inference

Causal inference is essential for data-driven decision making across domains such as business engagement, medical treatment or policy making. However, research on causal discovery and inference has evolved separately, and the combination of the two domains is not trivial. In this work, we develop Deep End-to-end Causal Inference (DECI), a single flow-based method that takes in observational data and can perform both causal discovery and inference, including conditional average treatment effect (CATE) estimation. We provide a theoretical guarantee that DECI can recover the ground truth causal graph under mild assumptions. In addition, our method can handle heterogeneous, real-world, mixed-type data with missing values, allowing for both continuous and discrete treatment decisions. Moreover, the design principle of our method can generalize beyond DECI, providing a general End-to-end Causal Inference (ECI) recipe, which enables different ECI frameworks to be built using existing methods. Our results show the superior performance of DECI when compared to relevant baselines for both causal discovery and (C)ATE estimation in over a thousand experiments on both synthetic datasets and other causal machine learning benchmark datasets.

Implicit Deep Adaptive Design: Policy-Based Experimental Design without Likelihoods

We introduce implicit Deep Adaptive Design (iDAD), a new method for performing adaptive experiments in real-time with implicit models. iDAD amortizes the cost of Bayesian optimal experimental design (BOED) by learning a design policy network upfront, which can then be deployed quickly at the time of the experiment. The iDAD network can be trained on any model which simulates differentiable samples, unlike previous design policy work that requires a closed form likelihood and conditionally independent experiments. At deployment, iDAD allows design decisions to be made in milliseconds, in contrast to traditional BOED approaches that require heavy computation during the experiment itself. We illustrate the applicability of iDAD on a number of experiments, and show that it provides a fast and effective mechanism for performing adaptive design with implicit models.

On Contrastive Representations of Stochastic Processes

Learning representations of stochastic processes is an emerging problem in machine learning with applications from meta-learning to physical object models to time series. Typical methods rely on exact reconstruction of observations, but this approach breaks down as observations become high-dimensional or noise distributions become complex. To address this, we propose a unifying framework for learning contrastive representations of stochastic processes (CRESP) that does away with exact reconstruction. We dissect potential use cases for stochastic process representations, and propose methods that accommodate each. Empirically, we show that our methods are effective for learning representations of periodic functions, 3D objects and dynamical processes. Our methods tolerate noisy high-dimensional observations better than traditional approaches, and the learned representations transfer to a range of downstream tasks.

Contrastive Mixture of Posteriors for Counterfactual Inference, Data Integration and Fairness

Learning meaningful representations of data that can address challenges such as batch effect correction, data integration and counterfactual inference is a central problem in many domains including computational biology. Adopting a Conditional VAE framework, we identify the mathematical principle that unites these challenges: learning a representation that is marginally independent of a condition variable. We therefore propose the Contrastive Mixture of Posteriors (CoMP) method that uses a novel misalignment penalty to enforce this independence. This penalty is defined in terms of mixtures of the variational posteriors themselves, unlike prior work which uses external discrepancy measures such as MMD to ensure independence in latent space. We show that CoMP has attractive theoretical properties compared to previous approaches, especially when there is complex global structure in latent space. We further demonstrate state of the art performance on a number of real-world problems, including the challenging tasks of aligning human tumour samples with cancer cell-lines and performing counterfactual inference on single-cell RNA sequencing data. Incidentally, we find parallels with the fair representation learning literature, and demonstrate CoMP has competitive performance in learning fair yet expressive latent representations.