Variational Autoencoders (VAEs) have recently been highly successful at imputing and acquiring heterogeneous missing data. However, within this specific application domain, existing VAE methods are restricted by using only one layer of latent variables and strictly Gaussian posterior approximations. To address these limitations, we present HH-VAEM, a Hierarchical VAE model for mixed-type incomplete data that uses Hamiltonian Monte Carlo with automatic hyper-parameter tuning for improved approximate inference. Our experiments show that HH-VAEM outperforms existing baselines in the tasks of missing data imputation and supervised learning with missing features. Finally, we also present a sampling-based approach for efficiently computing the information gain when missing features are to be acquired with HH-VAEM. Our experiments show that this sampling-based approach is superior to alternatives based on Gaussian approximations.
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We introduce two synthetic likelihood methods for Simulation-Based Inference (SBI), to conduct either amortized or targeted inference from experimental observations when a high-fidelity simulator is available. Both methods learn a conditional energy-based model (EBM) of the likelihood using synthetic data generated by the simulator, conditioned on parameters drawn from a proposal distribution. The learned likelihood can then be combined with any prior to obtain a posterior estimate, from which samples can be drawn using MCMC. Our methods uniquely combine a flexible Energy-Based Model and the minimization of a KL loss: this is in contrast to other synthetic likelihood methods, which either rely on normalizing flows, or minimize score-based objectives; choices that come with known pitfalls. Our first method, Amortized Unnormalized Neural Likelihood Estimation (AUNLE), introduces a tilting trick during training that allows to significantly lower the computational cost of inference by enabling the use of efficient MCMC techniques. Our second method, Sequential UNLE (SUNLE), employs a robust doubly intractable approach in order to re-use simulation data and improve posterior accuracy on a specific dataset. We demonstrate the properties of both methods on a range of synthetic datasets, and apply them to a neuroscience model of the pyloric network in the crab Cancer Borealis, matching the performance of other synthetic likelihood methods at a fraction of the simulation budget.
Identification of nonlinear systems is a challenging problem. Physical knowledge of the system can be used in the identification process to significantly improve the predictive performance by restricting the space of possible mappings from the input to the output. Typically, the physical models contain unknown parameters that must be learned from data. Classical methods often restrict the possible models or have to resort to approximations of the model that introduce biases. Sequential Monte Carlo methods enable learning without introducing any bias for a more general class of models. In addition, they can also be used to approximate a posterior distribution of the model parameters in a Bayesian setting. This article provides a general introduction to sequential Monte Carlo and shows how it naturally fits in system identification by giving examples of specific algorithms. The methods are illustrated on two systems: a system with two cascaded water tanks with possible overflow in both tanks and a compartmental model for the spreading of a disease.
Neural closure models have recently been proposed as a method for efficiently approximating small scales in multiscale systems with neural networks. The choice of loss function and associated training procedure has a large effect on the accuracy and stability of the resulting neural closure model. In this work, we systematically compare three distinct procedures: "derivative fitting", "trajectory fitting" with discretise-then-optimise, and "trajectory fitting" with optimise-then-discretise. Derivative fitting is conceptually the simplest and computationally the most efficient approach and is found to perform reasonably well on one of the test problems (Kuramoto-Sivashinsky) but poorly on the other (Burgers). Trajectory fitting is computationally more expensive but is more robust and is therefore the preferred approach. Of the two trajectory fitting procedures, the discretise-then-optimise approach produces more accurate models than the optimise-then-discretise approach. While the optimise-then-discretise approach can still produce accurate models, care must be taken in choosing the length of the trajectories used for training, in order to train the models on long-term behaviour while still producing reasonably accurate gradients during training. Two existing theorems are interpreted in a novel way that gives insight into the long-term accuracy of a neural closure model based on how accurate it is in the short term.
Preferential sampling is a common feature in geostatistics and occurs when the locations to be sampled are chosen based on information about the phenomena under study. In this case, point pattern models are commonly used as the probability law for the distribution of the locations. However, analytic intractability of the point process likelihood prevents its direct calculation. Many Bayesian (and non-Bayesian) approaches in non-parametric model specifications handle this difficulty with approximation-based methods. These approximations involve errors that are difficult to quantify and can lead to biased inference. This paper presents an approach for performing exact Bayesian inference for this setting without the need for model approximation. A qualitatively minor change on the traditional model is proposed to circumvent the likelihood intractability. This change enables the use of an augmented model strategy. Recent work on Bayesian inference for point pattern models can be adapted to the geostatistics setting and renders computational tractability for exact inference for the proposed methodology. Estimation of model parameters and prediction of the response at unsampled locations can then be obtained from the joint posterior distribution of the augmented model. Simulated studies showed good quality of the proposed model for estimation and prediction in a variety of preferentiality scenarios. The performance of our approach is illustrated in the analysis of real datasets and compares favourably against approximation-based approaches. The paper is concluded with comments regarding extensions of and improvements to the proposed methodology.
Machine learning (ML) models are costly to train as they can require a significant amount of data, computational resources and technical expertise. Thus, they constitute valuable intellectual property that needs protection from adversaries wanting to steal them. Ownership verification techniques allow the victims of model stealing attacks to demonstrate that a suspect model was in fact stolen from theirs. Although a number of ownership verification techniques based on watermarking or fingerprinting have been proposed, most of them fall short either in terms of security guarantees (well-equipped adversaries can evade verification) or computational cost. A fingerprinting technique introduced at ICLR '21, Dataset Inference (DI), has been shown to offer better robustness and efficiency than prior methods. The authors of DI provided a correctness proof for linear (suspect) models. However, in the same setting, we prove that DI suffers from high false positives (FPs) -- it can incorrectly identify an independent model trained with non-overlapping data from the same distribution as stolen. We further prove that DI also triggers FPs in realistic, non-linear suspect models. We then confirm empirically that DI leads to FPs, with high confidence. Second, we show that DI also suffers from false negatives (FNs) -- an adversary can fool DI by regularising a stolen model's decision boundaries using adversarial training, thereby leading to an FN. To this end, we demonstrate that DI fails to identify a model adversarially trained from a stolen dataset -- the setting where DI is the hardest to evade. Finally, we discuss the implications of our findings, the viability of fingerprinting-based ownership verification in general, and suggest directions for future work.
Causal learning has long concerned itself with the accurate recovery of underlying causal mechanisms. Such causal modelling enables better explanations of out-of-distribution data. Prior works on causal learning assume that the high-level causal variables are given. However, in machine learning tasks, one often operates on low-level data like image pixels or high-dimensional vectors. In such settings, the entire Structural Causal Model (SCM) -- structure, parameters, \textit{and} high-level causal variables -- is unobserved and needs to be learnt from low-level data. We treat this problem as Bayesian inference of the latent SCM, given low-level data. For linear Gaussian additive noise SCMs, we present a tractable approximate inference method which performs joint inference over the causal variables, structure and parameters of the latent SCM from random, known interventions. Experiments are performed on synthetic datasets and a causally generated image dataset to demonstrate the efficacy of our approach. We also perform image generation from unseen interventions, thereby verifying out of distribution generalization for the proposed causal model.
When sampling for Bayesian inference, one popular approach is to use Hamiltonian Monte Carlo (HMC) and specifically the No-U-Turn Sampler (NUTS) which automatically decides the end time of the Hamiltonian trajectory. However, HMC and NUTS can require numerous numerical gradients of the target density, and can prove slow in practice. We propose Hamiltonian neural networks (HNNs) with HMC and NUTS for solving Bayesian inference problems. Once trained, HNNs do not require numerical gradients of the target density during sampling. Moreover, they satisfy important properties such as perfect time reversibility and Hamiltonian conservation, making them well-suited for use within HMC and NUTS because stationarity can be shown. We also propose an HNN extension called latent HNNs (L-HNNs), which are capable of predicting latent variable outputs. Compared to HNNs, L-HNNs offer improved expressivity and reduced integration errors. Finally, we employ L-HNNs in NUTS with an online error monitoring scheme to prevent sample degeneracy in regions of low probability density. We demonstrate L-HNNs in NUTS with online error monitoring on several examples involving complex, heavy-tailed, and high-local-curvature probability densities. Overall, L-HNNs in NUTS with online error monitoring satisfactorily inferred these probability densities. Compared to traditional NUTS, L-HNNs in NUTS with online error monitoring required 1--2 orders of magnitude fewer numerical gradients of the target density and improved the effective sample size (ESS) per gradient by an order of magnitude.
We provide adaptive inference methods, based on $\ell_1$ regularization, for regular (semi-parametric) and non-regular (nonparametric) linear functionals of the conditional expectation function. Examples of regular functionals include average treatment effects, policy effects, and derivatives. Examples of non-regular functionals include average treatment effects, policy effects, and derivatives conditional on a covariate subvector fixed at a point. We construct a Neyman orthogonal equation for the target parameter that is approximately invariant to small perturbations of the nuisance parameters. To achieve this property, we include the Riesz representer for the functional as an additional nuisance parameter. Our analysis yields weak ``double sparsity robustness'': either the approximation to the regression or the approximation to the representer can be ``completely dense'' as long as the other is sufficiently ``sparse''. Our main results are non-asymptotic and imply asymptotic uniform validity over large classes of models, translating into honest confidence bands for both global and local parameters.
In this paper, we propose Barrier Hamiltonian Monte Carlo (BHMC), a version of HMC which aims at sampling from a Gibbs distribution $\pi$ on a manifold $\mathsf{M}$, endowed with a Hessian metric $\mathfrak{g}$ derived from a self-concordant barrier. Like Riemannian Manifold HMC, our method relies on Hamiltonian dynamics which comprise $\mathfrak{g}$. It incorporates the constraints defining $\mathsf{M}$ and is therefore able to exploit its underlying geometry. We first introduce c-BHMC (continuous BHMC), for which we assume that the Hamiltonian dynamics can be integrated exactly, and show that it generates a Markov chain for which $\pi$ is invariant. Secondly, we design n-BHMC (numerical BHMC), a Metropolis-Hastings algorithm which combines an acceptance filter including a "reverse integration check" and numerical integrators of the Hamiltonian dynamics. Our main results establish that n-BHMC generates a reversible Markov chain with respect to $\pi$. This is in contrast to existing algorithms which extend the HMC method to Riemannian manifolds, as they do not deal with asymptotic bias. Our conclusions are supported by numerical experiments where we consider target distributions defined on polytopes.
The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.
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