Maximum Likelihood Learning of Energy-Based Models for Simulation-Based Inference

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.

Alpha-divergence Variational Inference Meets Importance Weighted Auto-Encoders: Methodology and Asymptotics

Several algorithms involving the Variational R\'enyi (VR) bound have been proposed to minimize an alpha-divergence between a target posterior distribution and a variational distribution. Despite promising empirical results, those algorithms resort to biased stochastic gradient descent procedures and thus lack theoretical guarantees. In this paper, we formalize and study the VR-IWAE bound, a generalization of the Importance Weighted Auto-Encoder (IWAE) bound. We show that the VR-IWAE bound enjoys several desirable properties and notably leads to the same stochastic gradient descent procedure as the VR bound in the reparameterized case, but this time by relying on unbiased gradient estimators. We then provide two complementary theoretical analyses of the VR-IWAE bound and thus of the standard IWAE bound. Those analyses shed light on the benefits or lack thereof of these bounds. Lastly, we illustrate our theoretical claims over toy and real-data examples.

Spectral Diffusion Processes

Score-based generative modelling (SGM) has proven to be a very effective method for modelling densities on finite-dimensional spaces. In this work we propose to extend this methodology to learn generative models over functional spaces. To do so, we represent functional data in spectral space to dissociate the stochastic part of the processes from their space-time part. Using dimensionality reduction techniques we then sample from their stochastic component using finite dimensional SGM. We demonstrate our method's effectiveness for modelling various multimodal datasets.

A PAC-Bayes bound for deterministic classifiers

We establish a disintegrated PAC-Bayesian bound, for classifiers that are trained via continuous-time (non-stochastic) gradient descent. Contrarily to what is standard in the PAC-Bayesian setting, our result applies to a training algorithm that is deterministic, conditioned on a random initialisation, without requiring any $\textit{de-randomisation}$ step. We provide a broad discussion of the main features of the bound that we propose, and we study analytically and empirically its behaviour on linear models, finding promising results.

Score-Based Diffusion meets Annealed Importance Sampling

More than twenty years after its introduction, Annealed Importance Sampling (AIS) remains one of the most effective methods for marginal likelihood estimation. It relies on a sequence of distributions interpolating between a tractable initial distribution and the target distribution of interest which we simulate from approximately using a non-homogeneous Markov chain. To obtain an importance sampling estimate of the marginal likelihood, AIS introduces an extended target distribution to reweight the Markov chain proposal. While much effort has been devoted to improving the proposal distribution used by AIS, by changing the intermediate distributions and corresponding Markov kernels, an underappreciated issue is that AIS uses a convenient but suboptimal extended target distribution. This can hinder its performance. We here leverage recent progress in score-based generative modeling (SGM) to approximate the optimal extended target distribution for AIS proposals corresponding to the discretization of Langevin and Hamiltonian dynamics. We demonstrate these novel, differentiable, AIS procedures on a number of synthetic benchmark distributions and variational auto-encoders.

An Empirical Study of Implicit Regularization in Deep Offline RL

Deep neural networks are the most commonly used function approximators in offline reinforcement learning. Prior works have shown that neural nets trained with TD-learning and gradient descent can exhibit implicit regularization that can be characterized by under-parameterization of these networks. Specifically, the rank of the penultimate feature layer, also called \textit{effective rank}, has been observed to drastically collapse during the training. In turn, this collapse has been argued to reduce the model's ability to further adapt in later stages of learning, leading to the diminished final performance. Such an association between the effective rank and performance makes effective rank compelling for offline RL, primarily for offline policy evaluation. In this work, we conduct a careful empirical study on the relation between effective rank and performance on three offline RL datasets : bsuite, Atari, and DeepMind lab. We observe that a direct association exists only in restricted settings and disappears in the more extensive hyperparameter sweeps. Also, we empirically identify three phases of learning that explain the impact of implicit regularization on the learning dynamics and found that bootstrapping alone is insufficient to explain the collapse of the effective rank. Further, we show that several other factors could confound the relationship between effective rank and performance and conclude that studying this association under simplistic assumptions could be highly misleading.

Riemannian Diffusion Schrödinger Bridge

Score-based generative models exhibit state of the art performance on density estimation and generative modeling tasks. These models typically assume that the data geometry is flat, yet recent extensions have been developed to synthesize data living on Riemannian manifolds. Existing methods to accelerate sampling of diffusion models are typically not applicable in the Riemannian setting and Riemannian score-based methods have not yet been adapted to the important task of interpolation of datasets. To overcome these issues, we introduce \emph{Riemannian Diffusion Schr\"odinger Bridge}. Our proposed method generalizes Diffusion Schr\"odinger Bridge introduced in \cite{debortoli2021neurips} to the non-Euclidean setting and extends Riemannian score-based models beyond the first time reversal. We validate our proposed method on synthetic data and real Earth and climate data.

Ranking in Contextual Multi-Armed Bandits

We study a ranking problem in the contextual multi-armed bandit setting. A learning agent selects an ordered list of items at each time step and observes stochastic outcomes for each position. In online recommendation systems, showing an ordered list of the most attractive items would not be the best choice since both position and item dependencies result in a complicated reward function. A very naive example is the lack of diversity when all the most attractive items are from the same category. We model position and item dependencies in the ordered list and design UCB and Thompson Sampling type algorithms for this problem. We prove that the regret bound over $T$ rounds and $L$ positions is $\Tilde{O}(L\sqrt{d T})$, which has the same order as the previous works with respect to $T$ and only increases linearly with $L$. Our work generalizes existing studies in several directions, including position dependencies where position discount is a particular case, and proposes a more general contextual bandit model.

Conformal Off-Policy Prediction in Contextual Bandits

Most off-policy evaluation methods for contextual bandits have focused on the expected outcome of a policy, which is estimated via methods that at best provide only asymptotic guarantees. However, in many applications, the expectation may not be the best measure of performance as it does not capture the variability of the outcome. In addition, particularly in safety-critical settings, stronger guarantees than asymptotic correctness may be required. To address these limitations, we consider a novel application of conformal prediction to contextual bandits. Given data collected under a behavioral policy, we propose \emph{conformal off-policy prediction} (COPP), which can output reliable predictive intervals for the outcome under a new target policy. We provide theoretical finite-sample guarantees without making any additional assumptions beyond the standard contextual bandit setup, and empirically demonstrate the utility of COPP compared with existing methods on synthetic and real-world data.