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José Miguel Hernández-Lobato

José Miguel Hernández-Lobato appears in the imported research catalog. Authorship, coauthor and topic links are available while profile ownership is still unclaimed.

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Machine LearningArtificial IntelligenceMethodologyComputer Visioneess.SYInformation Theorymath.ITphysics.chem-phphysics.comp-phRoboticsSystems and Control

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Published work

36 published item(s)

preprint2026arXiv

Conditional Diffusion Sampling

Sampling from unnormalized multimodal distributions with limited density evaluations remains a fundamental challenge in machine learning and natural sciences. Successful approaches construct a bridge between a tractable reference and the target distribution. Parallel Tempering (PT) serves as the gold standard, while recent diffusion-based approaches offer a continuous alternative at the cost of neural training. In this work, we introduce Conditional Diffusion Sampling (CDS), a framework that combines these two paradigms. To this end, we derive Conditional Interpolants, a class of stochastic processes whose transport dynamics are governed by an exact, closed-form stochastic differential equation (SDE), requiring no neural approximation. Although these dynamics require sampling from a non-trivial initialization distribution, we show both theoretically and empirically that the cost of this initialization diminishes for sufficiently short diffusion times. CDS leverages this by a two-stage procedure: (1) PT is used to efficiently sample the initial distribution, and then (2) samples are transported via the transport SDE. This combination couples the robust global exploration of PT with efficient local transport. Experiments suggest that CDS has the potential to achieve a superior trade-off between sample quality and density evaluation cost compared to state-of-the-art samplers.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

Decoupled PFNs: Identifiable Epistemic-Aleatoric Decomposition via Structured Synthetic Priors

Prior-Fitted Networks (PFNs) amortize Bayesian prediction by meta-learning over a synthetic task prior, but their standard output is a posterior predictive distribution over noisy observations. For sequential decision-making, such as active learning and Bayesian optimization, acquisition should prioritize epistemic uncertainty about the latent signal rather than irreducible aleatoric observation noise. We show that this epistemic--aleatoric split is not identifiable in general from the posterior predictive distribution alone, even when that distribution is known exactly. We then exploit a distinctive advantage of PFNs: because the synthetic data-generating process is under our control, each task can contain an explicit latent signal and noise function, and the generator can provide query-level labels for both the noiseless target and the observation-noise variance. We use these labels to train a decoupled PFN with separate latent-signal and aleatoric heads. The observation-level predictive is induced by convolving the latent signal distribution with the learned noise model. Empirically, epistemic-only acquisition mitigates the failure mode of total-variance exploration in noisy and heteroscedastic settings. In matched comparisons, decoupled models usually improve over tuned observation-level baselines, with the clearest gains in HPO; in broader sweeps, a decoupled model obtains the best average rank in both HPO and synthetic BO.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

FEAT: Free energy Estimators with Adaptive Transport

We present Free energy Estimators with Adaptive Transport (FEAT), a novel framework for free energy estimation -- a critical challenge across scientific domains. FEAT leverages learned transports implemented via stochastic interpolants and provides consistent, minimum-variance estimators based on escorted Jarzynski equality and controlled Crooks theorem, alongside variational upper and lower bounds on free energy differences. Unifying equilibrium and non-equilibrium methods under a single theoretical framework, FEAT establishes a principled foundation for neural free energy calculations. Experimental validation on toy examples, molecular simulations, and quantum field theory demonstrates improvements over existing learning-based methods. Our PyTorch implementation is available at https://github.com/jiajunhe98/FEAT.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Action-Sufficient State Representation Learning for Control with Structural Constraints

Perceived signals in real-world scenarios are usually high-dimensional and noisy, and finding and using their representation that contains essential and sufficient information required by downstream decision-making tasks will help improve computational efficiency and generalization ability in the tasks. In this paper, we focus on partially observable environments and propose to learn a minimal set of state representations that capture sufficient information for decision-making, termed \textit{Action-Sufficient state Representations} (ASRs). We build a generative environment model for the structural relationships among variables in the system and present a principled way to characterize ASRs based on structural constraints and the goal of maximizing cumulative reward in policy learning. We then develop a structured sequential Variational Auto-Encoder to estimate the environment model and extract ASRs. Our empirical results on CarRacing and VizDoom demonstrate a clear advantage of learning and using ASRs for policy learning. Moreover, the estimated environment model and ASRs allow learning behaviors from imagined outcomes in the compact latent space to improve sample efficiency.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Bayesian Deep Learning via Subnetwork Inference

The Bayesian paradigm has the potential to solve core issues of deep neural networks such as poor calibration and data inefficiency. Alas, scaling Bayesian inference to large weight spaces often requires restrictive approximations. In this work, we show that it suffices to perform inference over a small subset of model weights in order to obtain accurate predictive posteriors. The other weights are kept as point estimates. This subnetwork inference framework enables us to use expressive, otherwise intractable, posterior approximations over such subsets. In particular, we implement subnetwork linearized Laplace as a simple, scalable Bayesian deep learning method: We first obtain a MAP estimate of all weights and then infer a full-covariance Gaussian posterior over a subnetwork using the linearized Laplace approximation. We propose a subnetwork selection strategy that aims to maximally preserve the model's predictive uncertainty. Empirically, our approach compares favorably to ensembles and less expressive posterior approximations over full networks. Our proposed subnetwork (linearized) Laplace method is implemented within the laplace PyTorch library at https://github.com/AlexImmer/Laplace.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Bayesian Experimental Design for Computed Tomography with the Linearised Deep Image Prior

We investigate adaptive design based on a single sparse pilot scan for generating effective scanning strategies for computed tomography reconstruction. We propose a novel approach using the linearised deep image prior. It allows incorporating information from the pilot measurements into the angle selection criteria, while maintaining the tractability of a conjugate Gaussian-linear model. On a synthetically generated dataset with preferential directions, linearised DIP design allows reducing the number of scans by up to 30% relative to an equidistant angle baseline.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Bootstrap Your Flow

Normalizing flows are flexible, parameterized distributions that can be used to approximate expectations from intractable distributions via importance sampling. However, current flow-based approaches are limited on challenging targets where they either suffer from mode seeking behaviour or high variance in the training loss, or rely on samples from the target distribution, which may not be available. To address these challenges, we combine flows with annealed importance sampling (AIS), while using the $α$-divergence as our objective, in a novel training procedure, FAB (Flow AIS Bootstrap). Thereby, the flow and AIS improve each other in a bootstrapping manner. We demonstrate that FAB can be used to produce accurate approximations to complex target distributions, including Boltzmann distributions, in problems where previous flow-based methods fail.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

BSODA: A Bipartite Scalable Framework for Online Disease Diagnosis

A growing number of people are seeking healthcare advice online. Usually, they diagnose their medical conditions based on the symptoms they are experiencing, which is also known as self-diagnosis. From the machine learning perspective, online disease diagnosis is a sequential feature (symptom) selection and classification problem. Reinforcement learning (RL) methods are the standard approaches to this type of tasks. Generally, they perform well when the feature space is small, but frequently become inefficient in tasks with a large number of features, such as the self-diagnosis. To address the challenge, we propose a non-RL Bipartite Scalable framework for Online Disease diAgnosis, called BSODA. BSODA is composed of two cooperative branches that handle symptom-inquiry and disease-diagnosis, respectively. The inquiry branch determines which symptom to collect next by an information-theoretic reward. We employ a Product-of-Experts encoder to significantly improve the handling of partial observations of a large number of features. Besides, we propose several approximation methods to substantially reduce the computational cost of the reward to a level that is acceptable for online services. Additionally, we leverage the diagnosis model to estimate the reward more precisely. For the diagnosis branch, we use a knowledge-guided self-attention model to perform predictions. In particular, BSODA determines when to stop inquiry and output predictions using both the inquiry and diagnosis models. We demonstrate that BSODA outperforms the state-of-the-art methods on several public datasets. Moreover, we propose a novel evaluation method to test the transferability of symptom checking methods from synthetic to real-world tasks. Compared to existing RL baselines, BSODA is more effectively scalable to large search spaces.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Depth Uncertainty Networks for Active Learning

In active learning, the size and complexity of the training dataset changes over time. Simple models that are well specified by the amount of data available at the start of active learning might suffer from bias as more points are actively sampled. Flexible models that might be well suited to the full dataset can suffer from overfitting towards the start of active learning. We tackle this problem using Depth Uncertainty Networks (DUNs), a BNN variant in which the depth of the network, and thus its complexity, is inferred. We find that DUNs outperform other BNN variants on several active learning tasks. Importantly, we show that on the tasks in which DUNs perform best they present notably less overfitting than baselines.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Fast Relative Entropy Coding with A* coding

Relative entropy coding (REC) algorithms encode a sample from a target distribution $Q$ using a proposal distribution $P$, such that the expected codelength is $\mathcal{O}(D_{KL}[Q \,||\, P])$. REC can be seamlessly integrated with existing learned compression models since, unlike entropy coding, it does not assume discrete $Q$ or $P$, and does not require quantisation. However, general REC algorithms require an intractable $Ω(e^{D_{KL}[Q \,||\, P]})$ runtime. We introduce AS* and AD* coding, two REC algorithms based on A* sampling. We prove that, for continuous distributions over $\mathbb{R}$, if the density ratio is unimodal, AS* has $\mathcal{O}(D_{\infty}[Q \,||\, P])$ expected runtime, where $D_{\infty}[Q \,||\, P]$ is the Rényi $\infty$-divergence. We provide experimental evidence that AD* also has $\mathcal{O}(D_{\infty}[Q \,||\, P])$ expected runtime. We prove that AS* and AD* achieve an expected codelength of $\mathcal{O}(D_{KL}[Q \,||\, P])$. Further, we introduce DAD*, an approximate algorithm based on AD* which retains its favourable runtime and has bias similar to that of alternative methods. Focusing on VAEs, we propose the IsoKL VAE (IKVAE), which can be used with DAD* to further improve compression efficiency. We evaluate A* coding with (IK)VAEs on MNIST, showing that it can losslessly compress images near the theoretically optimal limit.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Resampling Base Distributions of Normalizing Flows

Normalizing flows are a popular class of models for approximating probability distributions. However, their invertible nature limits their ability to model target distributions whose support have a complex topological structure, such as Boltzmann distributions. Several procedures have been proposed to solve this problem but many of them sacrifice invertibility and, thereby, tractability of the log-likelihood as well as other desirable properties. To address these limitations, we introduce a base distribution for normalizing flows based on learned rejection sampling, allowing the resulting normalizing flow to model complicated distributions without giving up bijectivity. Furthermore, we develop suitable learning algorithms using both maximizing the log-likelihood and the optimization of the Kullback-Leibler divergence, and apply them to various sample problems, i.e. approximating 2D densities, density estimation of tabular data, image generation, and modeling Boltzmann distributions. In these experiments our method is competitive with or outperforms the baselines.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Scalable One-Pass Optimisation of High-Dimensional Weight-Update Hyperparameters by Implicit Differentiation

Machine learning training methods depend plentifully and intricately on hyperparameters, motivating automated strategies for their optimisation. Many existing algorithms restart training for each new hyperparameter choice, at considerable computational cost. Some hypergradient-based one-pass methods exist, but these either cannot be applied to arbitrary optimiser hyperparameters (such as learning rates and momenta) or take several times longer to train than their base models. We extend these existing methods to develop an approximate hypergradient-based hyperparameter optimiser which is applicable to any continuous hyperparameter appearing in a differentiable model weight update, yet requires only one training episode, with no restarts. We also provide a motivating argument for convergence to the true hypergradient, and perform tractable gradient-based optimisation of independent learning rates for each model parameter. Our method performs competitively from varied random hyperparameter initialisations on several UCI datasets and Fashion-MNIST (using a one-layer MLP), Penn Treebank (using an LSTM) and CIFAR-10 (using a ResNet-18), in time only 2-3x greater than vanilla training.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

Bayesian Batch Active Learning as Sparse Subset Approximation

Leveraging the wealth of unlabeled data produced in recent years provides great potential for improving supervised models. When the cost of acquiring labels is high, probabilistic active learning methods can be used to greedily select the most informative data points to be labeled. However, for many large-scale problems standard greedy procedures become computationally infeasible and suffer from negligible model change. In this paper, we introduce a novel Bayesian batch active learning approach that mitigates these issues. Our approach is motivated by approximating the complete data posterior of the model parameters. While naive batch construction methods result in correlated queries, our algorithm produces diverse batches that enable efficient active learning at scale. We derive interpretable closed-form solutions akin to existing active learning procedures for linear models, and generalize to arbitrary models using random projections. We demonstrate the benefits of our approach on several large-scale regression and classification tasks.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

A Generative Model for Molecular Distance Geometry

Great computational effort is invested in generating equilibrium states for molecular systems using, for example, Markov chain Monte Carlo. We present a probabilistic model that generates statistically independent samples for molecules from their graph representations. Our model learns a low-dimensional manifold that preserves the geometry of local atomic neighborhoods through a principled learning representation that is based on Euclidean distance geometry. In a new benchmark for molecular conformation generation, we show experimentally that our generative model achieves state-of-the-art accuracy. Finally, we show how to use our model as a proposal distribution in an importance sampling scheme to compute molecular properties.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Bayesian Variational Autoencoders for Unsupervised Out-of-Distribution Detection

Despite their successes, deep neural networks may make unreliable predictions when faced with test data drawn from a distribution different to that of the training data, constituting a major problem for AI safety. While this has recently motivated the development of methods to detect such out-of-distribution (OoD) inputs, a robust solution is still lacking. We propose a new probabilistic, unsupervised approach to this problem based on a Bayesian variational autoencoder model, which estimates a full posterior distribution over the decoder parameters using stochastic gradient Markov chain Monte Carlo, instead of fitting a point estimate. We describe how information-theoretic measures based on this posterior can then be used to detect OoD inputs both in input space and in the model's latent space. We empirically demonstrate the effectiveness of our proposed approach.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

DRIFT: Deep Reinforcement Learning for Functional Software Testing

Efficient software testing is essential for productive software development and reliable user experiences. As human testing is inefficient and expensive, automated software testing is needed. In this work, we propose a Reinforcement Learning (RL) framework for functional software testing named DRIFT. DRIFT operates on the symbolic representation of the user interface. It uses Q-learning through Batch-RL and models the state-action value function with a Graph Neural Network. We apply DRIFT to testing the Windows 10 operating system and show that DRIFT can robustly trigger the desired software functionality in a fully automated manner. Our experiments test the ability to perform single and combined tasks across different applications, demonstrating that our framework can efficiently test software with a large range of testing objectives.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Excursion Search for Constrained Bayesian Optimization under a Limited Budget of Failures

When learning to ride a bike, a child falls down a number of times before achieving the first success. As falling down usually has only mild consequences, it can be seen as a tolerable failure in exchange for a faster learning process, as it provides rich information about an undesired behavior. In the context of Bayesian optimization under unknown constraints (BOC), typical strategies for safe learning explore conservatively and avoid failures by all means. On the other side of the spectrum, non conservative BOC algorithms that allow failing may fail an unbounded number of times before reaching the optimum. In this work, we propose a novel decision maker grounded in control theory that controls the amount of risk we allow in the search as a function of a given budget of failures. Empirical validation shows that our algorithm uses the failures budget more efficiently in a variety of optimization experiments, and generally achieves lower regret, than state-of-the-art methods. In addition, we propose an original algorithm for unconstrained Bayesian optimization inspired by the notion of excursion sets in stochastic processes, upon which the failures-aware algorithm is built.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

Automating molecular design using deep reinforcement learning (RL) holds the promise of accelerating the discovery of new chemical compounds. Existing approaches work with molecular graphs and thus ignore the location of atoms in space, which restricts them to 1) generating single organic molecules and 2) heuristic reward functions. To address this, we present a novel RL formulation for molecular design in Cartesian coordinates, thereby extending the class of molecules that can be built. Our reward function is directly based on fundamental physical properties such as the energy, which we approximate via fast quantum-chemical methods. To enable progress towards de-novo molecular design, we introduce MolGym, an RL environment comprising several challenging molecular design tasks along with baselines. In our experiments, we show that our agent can efficiently learn to solve these tasks from scratch by working in a translation and rotation invariant state-action space.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

VAEM: a Deep Generative Model for Heterogeneous Mixed Type Data

Deep generative models often perform poorly in real-world applications due to the heterogeneity of natural data sets. Heterogeneity arises from data containing different types of features (categorical, ordinal, continuous, etc.) and features of the same type having different marginal distributions. We propose an extension of variational autoencoders (VAEs) called VAEM to handle such heterogeneous data. VAEM is a deep generative model that is trained in a two stage manner such that the first stage provides a more uniform representation of the data to the second stage, thereby sidestepping the problems caused by heterogeneous data. We provide extensions of VAEM to handle partially observed data, and demonstrate its performance in data generation, missing data prediction and sequential feature selection tasks. Our results show that VAEM broadens the range of real-world applications where deep generative models can be successfully deployed.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Variational Depth Search in ResNets

One-shot neural architecture search allows joint learning of weights and network architecture, reducing computational cost. We limit our search space to the depth of residual networks and formulate an analytically tractable variational objective that allows for obtaining an unbiased approximate posterior over depths in one-shot. We propose a heuristic to prune our networks based on this distribution. We compare our proposed method against manual search over network depths on the MNIST, Fashion-MNIST, SVHN datasets. We find that pruned networks do not incur a loss in predictive performance, obtaining accuracies competitive with unpruned networks. Marginalising over depth allows us to obtain better-calibrated test-time uncertainty estimates than regular networks, in a single forward pass.

0 citations0 reviewsNo code linkedOpen access
preprint2016arXiv

A General Framework for Constrained Bayesian Optimization using Information-based Search

We present an information-theoretic framework for solving global black-box optimization problems that also have black-box constraints. Of particular interest to us is to efficiently solve problems with decoupled constraints, in which subsets of the objective and constraint functions may be evaluated independently. For example, when the objective is evaluated on a CPU and the constraints are evaluated independently on a GPU. These problems require an acquisition function that can be separated into the contributions of the individual function evaluations. We develop one such acquisition function and call it Predictive Entropy Search with Constraints (PESC). PESC is an approximation to the expected information gain criterion and it compares favorably to alternative approaches based on improvement in several synthetic and real-world problems. In addition to this, we consider problems with a mix of functions that are fast and slow to evaluate. These problems require balancing the amount of time spent in the meta-computation of PESC and in the actual evaluation of the target objective. We take a bounded rationality approach and develop partial update for PESC which trades off accuracy against speed. We then propose a method for adaptively switching between the partial and full updates for PESC. This allows us to interpolate between versions of PESC that are efficient in terms of function evaluations and those that are efficient in terms of wall-clock time. Overall, we demonstrate that PESC is an effective algorithm that provides a promising direction towards a unified solution for constrained Bayesian optimization.

0 citations0 reviewsNo code linkedOpen access
preprint2016arXiv

Black-box $α$-divergence Minimization

Black-box alpha (BB-$α$) is a new approximate inference method based on the minimization of $α$-divergences. BB-$α$ scales to large datasets because it can be implemented using stochastic gradient descent. BB-$α$ can be applied to complex probabilistic models with little effort since it only requires as input the likelihood function and its gradients. These gradients can be easily obtained using automatic differentiation. By changing the divergence parameter $α$, the method is able to interpolate between variational Bayes (VB) ($α\rightarrow 0$) and an algorithm similar to expectation propagation (EP) ($α= 1$). Experiments on probit regression and neural network regression and classification problems show that BB-$α$ with non-standard settings of $α$, such as $α= 0.5$, usually produces better predictions than with $α\rightarrow 0$ (VB) or $α= 1$ (EP).

0 citations0 reviewsNo code linkedOpen access
preprint2016arXiv

Deep Gaussian Processes for Regression using Approximate Expectation Propagation

Deep Gaussian processes (DGPs) are multi-layer hierarchical generalisations of Gaussian processes (GPs) and are formally equivalent to neural networks with multiple, infinitely wide hidden layers. DGPs are nonparametric probabilistic models and as such are arguably more flexible, have a greater capacity to generalise, and provide better calibrated uncertainty estimates than alternative deep models. This paper develops a new approximate Bayesian learning scheme that enables DGPs to be applied to a range of medium to large scale regression problems for the first time. The new method uses an approximate Expectation Propagation procedure and a novel and efficient extension of the probabilistic backpropagation algorithm for learning. We evaluate the new method for non-linear regression on eleven real-world datasets, showing that it always outperforms GP regression and is almost always better than state-of-the-art deterministic and sampling-based approximate inference methods for Bayesian neural networks. As a by-product, this work provides a comprehensive analysis of six approximate Bayesian methods for training neural networks.

0 citations0 reviewsNo code linkedOpen access
preprint2016arXiv

GANS for Sequences of Discrete Elements with the Gumbel-softmax Distribution

Generative Adversarial Networks (GAN) have limitations when the goal is to generate sequences of discrete elements. The reason for this is that samples from a distribution on discrete objects such as the multinomial are not differentiable with respect to the distribution parameters. This problem can be avoided by using the Gumbel-softmax distribution, which is a continuous approximation to a multinomial distribution parameterized in terms of the softmax function. In this work, we evaluate the performance of GANs based on recurrent neural networks with Gumbel-softmax output distributions in the task of generating sequences of discrete elements.

0 citations0 reviewsNo code linkedOpen access
preprint2016arXiv

Predictive Entropy Search for Multi-objective Bayesian Optimization

We present PESMO, a Bayesian method for identifying the Pareto set of multi-objective optimization problems, when the functions are expensive to evaluate. The central idea of PESMO is to choose evaluation points so as to maximally reduce the entropy of the posterior distribution over the Pareto set. Critically, the PESMO multi-objective acquisition function can be decomposed as a sum of objective-specific acquisition functions, which enables the algorithm to be used in \emph{decoupled} scenarios in which the objectives can be evaluated separately and perhaps with different costs. This decoupling capability also makes it possible to identify difficult objectives that require more evaluations. PESMO also offers gains in efficiency, as its cost scales linearly with the number of objectives, in comparison to the exponential cost of other methods. We compare PESMO with other related methods for multi-objective Bayesian optimization on synthetic and real-world problems. The results show that PESMO produces better recommendations with a smaller number of evaluations of the objectives, and that a decoupled evaluation can lead to improvements in performance, particularly when the number of objectives is large.

0 citations0 reviewsNo code linkedOpen access
preprint2015arXiv

Predictive Entropy Search for Bayesian Optimization with Unknown Constraints

Unknown constraints arise in many types of expensive black-box optimization problems. Several methods have been proposed recently for performing Bayesian optimization with constraints, based on the expected improvement (EI) heuristic. However, EI can lead to pathologies when used with constraints. For example, in the case of decoupled constraints---i.e., when one can independently evaluate the objective or the constraints---EI can encounter a pathology that prevents exploration. Additionally, computing EI requires a current best solution, which may not exist if none of the data collected so far satisfy the constraints. By contrast, information-based approaches do not suffer from these failure modes. In this paper, we present a new information-based method called Predictive Entropy Search with Constraints (PESC). We analyze the performance of PESC and show that it compares favorably to EI-based approaches on synthetic and benchmark problems, as well as several real-world examples. We demonstrate that PESC is an effective algorithm that provides a promising direction towards a unified solution for constrained Bayesian optimization.

0 citations0 reviewsNo code linkedOpen access
preprint2015arXiv

Probabilistic Backpropagation for Scalable Learning of Bayesian Neural Networks

Large multilayer neural networks trained with backpropagation have recently achieved state-of-the-art results in a wide range of problems. However, using backprop for neural net learning still has some disadvantages, e.g., having to tune a large number of hyperparameters to the data, lack of calibrated probabilistic predictions, and a tendency to overfit the training data. In principle, the Bayesian approach to learning neural networks does not have these problems. However, existing Bayesian techniques lack scalability to large dataset and network sizes. In this work we present a novel scalable method for learning Bayesian neural networks, called probabilistic backpropagation (PBP). Similar to classical backpropagation, PBP works by computing a forward propagation of probabilities through the network and then doing a backward computation of gradients. A series of experiments on ten real-world datasets show that PBP is significantly faster than other techniques, while offering competitive predictive abilities. Our experiments also show that PBP provides accurate estimates of the posterior variance on the network weights.

0 citations0 reviewsNo code linkedOpen access
preprint2015arXiv

Scalable Gaussian Process Classification via Expectation Propagation

Variational methods have been recently considered for scaling the training process of Gaussian process classifiers to large datasets. As an alternative, we describe here how to train these classifiers efficiently using expectation propagation. The proposed method allows for handling datasets with millions of data instances. More precisely, it can be used for (i) training in a distributed fashion where the data instances are sent to different nodes in which the required computations are carried out, and for (ii) maximizing an estimate of the marginal likelihood using a stochastic approximation of the gradient. Several experiments indicate that the method described is competitive with the variational approach.

0 citations0 reviewsNo code linkedOpen access
preprint2015arXiv

Stochastic Expectation Propagation for Large Scale Gaussian Process Classification

A method for large scale Gaussian process classification has been recently proposed based on expectation propagation (EP). Such a method allows Gaussian process classifiers to be trained on very large datasets that were out of the reach of previous deployments of EP and has been shown to be competitive with related techniques based on stochastic variational inference. Nevertheless, the memory resources required scale linearly with the dataset size, unlike in variational methods. This is a severe limitation when the number of instances is very large. Here we show that this problem is avoided when stochastic EP is used to train the model.

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preprint2015arXiv

Training Deep Gaussian Processes using Stochastic Expectation Propagation and Probabilistic Backpropagation

Deep Gaussian processes (DGPs) are multi-layer hierarchical generalisations of Gaussian processes (GPs) and are formally equivalent to neural networks with multiple, infinitely wide hidden layers. DGPs are probabilistic and non-parametric and as such are arguably more flexible, have a greater capacity to generalise, and provide better calibrated uncertainty estimates than alternative deep models. The focus of this paper is scalable approximate Bayesian learning of these networks. The paper develops a novel and efficient extension of probabilistic backpropagation, a state-of-the-art method for training Bayesian neural networks, that can be used to train DGPs. The new method leverages a recently proposed method for scaling Expectation Propagation, called stochastic Expectation Propagation. The method is able to automatically discover useful input warping, expansion or compression, and it is therefore is a flexible form of Bayesian kernel design. We demonstrate the success of the new method for supervised learning on several real-world datasets, showing that it typically outperforms GP regression and is never much worse.

0 citations0 reviewsNo code linkedOpen access
preprint2014arXiv

Predictive Entropy Search for Efficient Global Optimization of Black-box Functions

We propose a novel information-theoretic approach for Bayesian optimization called Predictive Entropy Search (PES). At each iteration, PES selects the next evaluation point that maximizes the expected information gained with respect to the global maximum. PES codifies this intractable acquisition function in terms of the expected reduction in the differential entropy of the predictive distribution. This reformulation allows PES to obtain approximations that are both more accurate and efficient than other alternatives such as Entropy Search (ES). Furthermore, PES can easily perform a fully Bayesian treatment of the model hyperparameters while ES cannot. We evaluate PES in both synthetic and real-world applications, including optimization problems in machine learning, finance, biotechnology, and robotics. We show that the increased accuracy of PES leads to significant gains in optimization performance.

0 citations0 reviewsNo code linkedOpen access
preprint2013arXiv

Dynamic Covariance Models for Multivariate Financial Time Series

The accurate prediction of time-changing covariances is an important problem in the modeling of multivariate financial data. However, some of the most popular models suffer from a) overfitting problems and multiple local optima, b) failure to capture shifts in market conditions and c) large computational costs. To address these problems we introduce a novel dynamic model for time-changing covariances. Over-fitting and local optima are avoided by following a Bayesian approach instead of computing point estimates. Changes in market conditions are captured by assuming a diffusion process in parameter values, and finally computationally efficient and scalable inference is performed using particle filters. Experiments with financial data show excellent performance of the proposed method with respect to current standard models.

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preprint2013arXiv

Gaussian Process Conditional Copulas with Applications to Financial Time Series

The estimation of dependencies between multiple variables is a central problem in the analysis of financial time series. A common approach is to express these dependencies in terms of a copula function. Typically the copula function is assumed to be constant but this may be inaccurate when there are covariates that could have a large influence on the dependence structure of the data. To account for this, a Bayesian framework for the estimation of conditional copulas is proposed. In this framework the parameters of a copula are non-linearly related to some arbitrary conditioning variables. We evaluate the ability of our method to predict time-varying dependencies on several equities and currencies and observe consistent performance gains compared to static copula models and other time-varying copula methods.

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preprint2013arXiv

Gaussian Process Vine Copulas for Multivariate Dependence

Copulas allow to learn marginal distributions separately from the multivariate dependence structure (copula) that links them together into a density function. Vine factorizations ease the learning of high-dimensional copulas by constructing a hierarchy of conditional bivariate copulas. However, to simplify inference, it is common to assume that each of these conditional bivariate copulas is independent from its conditioning variables. In this paper, we relax this assumption by discovering the latent functions that specify the shape of a conditional copula given its conditioning variables We learn these functions by following a Bayesian approach based on sparse Gaussian processes with expectation propagation for scalable, approximate inference. Experiments on real-world datasets show that, when modeling all conditional dependencies, we obtain better estimates of the underlying copula of the data.

0 citations0 reviewsNo code linkedOpen access
preprint2013arXiv

Semi-Supervised Domain Adaptation with Non-Parametric Copulas

A new framework based on the theory of copulas is proposed to address semi- supervised domain adaptation problems. The presented method factorizes any multivariate density into a product of marginal distributions and bivariate cop- ula functions. Therefore, changes in each of these factors can be detected and corrected to adapt a density model accross different learning domains. Impor- tantly, we introduce a novel vine copula model, which allows for this factorization in a non-parametric manner. Experimental results on regression problems with real-world data illustrate the efficacy of the proposed approach when compared to state-of-the-art techniques.

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preprint2011arXiv

Convergent Expectation Propagation in Linear Models with Spike-and-slab Priors

Exact inference in the linear regression model with spike and slab priors is often intractable. Expectation propagation (EP) can be used for approximate inference. However, the regular sequential form of EP (R-EP) may fail to converge in this model when the size of the training set is very small. As an alternative, we propose a provably convergent EP algorithm (PC-EP). PC-EP is proved to minimize an energy function which, under some constraints, is bounded from below and whose stationary points coincide with the solution of R-EP. Experiments with synthetic data indicate that when R-EP does not converge, the approximation generated by PC-EP is often better. By contrast, when R-EP converges, both methods perform similarly.

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