Variational Inference for Quantum HyperNetworks

Binary Neural Networks (BiNNs), which employ single-bit precision weights, have emerged as a promising solution to reduce memory usage and power consumption while maintaining competitive performance in large-scale systems. However, training BiNNs remains a significant challenge due to the limitations of conventional training algorithms. Quantum HyperNetworks offer a novel paradigm for enhancing the optimization of BiNN by leveraging quantum computing. Specifically, a Variational Quantum Algorithm is employed to generate binary weights through quantum circuit measurements, while key quantum phenomena such as superposition and entanglement facilitate the exploration of a broader solution space. In this work, we establish a connection between this approach and Bayesian inference by deriving the Evidence Lower Bound (ELBO), when direct access to the output distribution is available (i.e., in simulations), and introducing a surrogate ELBO based on the Maximum Mean Discrepancy (MMD) metric for scenarios involving implicit distributions, as commonly encountered in practice. Our experimental results demonstrate that the proposed methods outperform standard Maximum Likelihood Estimation (MLE), improving trainability and generalization.

Optimizing Data Augmentation through Bayesian Model Selection

Data Augmentation (DA) has become an essential tool to improve robustness and generalization of modern machine learning. However, when deciding on DA strategies it is critical to choose parameters carefully, and this can be a daunting task which is traditionally left to trial-and-error or expensive optimization based on validation performance. In this paper, we counter these limitations by proposing a novel framework for optimizing DA. In particular, we take a probabilistic view of DA, which leads to the interpretation of augmentation parameters as model (hyper)-parameters, and the optimization of the marginal likelihood with respect to these parameters as a Bayesian model selection problem. Due to its intractability, we derive a tractable Evidence Lower BOund (ELBO), which allows us to optimize augmentation parameters jointly with model parameters. We provide extensive theoretical results on variational approximation quality, generalization guarantees, invariance properties, and connections to empirical Bayes. Through experiments on computer vision tasks, we show that our approach improves calibration and yields robust performance over fixed or no augmentation. Our work provides a rigorous foundation for optimizing DA through Bayesian principles with significant potential for robust machine learning.

Zero-shot Model-based Reinforcement Learning using Large Language Models

The emerging zero-shot capabilities of Large Language Models (LLMs) have led to their applications in areas extending well beyond natural language processing tasks. In reinforcement learning, while LLMs have been extensively used in text-based environments, their integration with continuous state spaces remains understudied. In this paper, we investigate how pre-trained LLMs can be leveraged to predict in context the dynamics of continuous Markov decision processes. We identify handling multivariate data and incorporating the control signal as key challenges that limit the potential of LLMs' deployment in this setup and propose Disentangled In-Context Learning (DICL) to address them. We present proof-of-concept applications in two reinforcement learning settings: model-based policy evaluation and data-augmented off-policy reinforcement learning, supported by theoretical analysis of the proposed methods. Our experiments further demonstrate that our approach produces well-calibrated uncertainty estimates. We release the code at https://github.com/abenechehab/dicl.

Robust Classification by Coupling Data Mollification with Label Smoothing

Introducing training-time augmentations is a key technique to enhance generalization and prepare deep neural networks against test-time corruptions. Inspired by the success of generative diffusion models, we propose a novel approach coupling data augmentation, in the form of image noising and blurring, with label smoothing to align predicted label confidences with image degradation. The method is simple to implement, introduces negligible overheads, and can be combined with existing augmentations. We demonstrate improved robustness and uncertainty quantification on the corrupted image benchmarks of the CIFAR and TinyImageNet datasets.

Position Paper: Bayesian Deep Learning in the Age of Large-Scale AI

In the current landscape of deep learning research, there is a predominant emphasis on achieving high predictive accuracy in supervised tasks involving large image and language datasets. However, a broader perspective reveals a multitude of overlooked metrics, tasks, and data types, such as uncertainty, active and continual learning, and scientific data, that demand attention. Bayesian deep learning (BDL) constitutes a promising avenue, offering advantages across these diverse settings. This paper posits that BDL can elevate the capabilities of deep learning. It revisits the strengths of BDL, acknowledges existing challenges, and highlights some exciting research avenues aimed at addressing these obstacles. Looking ahead, the discussion focuses on possible ways to combine large-scale foundation models with BDL to unlock their full potential.

A Multi-step Loss Function for Robust Learning of the Dynamics in Model-based Reinforcement Learning

In model-based reinforcement learning, most algorithms rely on simulating trajectories from one-step models of the dynamics learned on data. A critical challenge of this approach is the compounding of one-step prediction errors as the length of the trajectory grows. In this paper we tackle this issue by using a multi-step objective to train one-step models. Our objective is a weighted sum of the mean squared error (MSE) loss at various future horizons. We find that this new loss is particularly useful when the data is noisy (additive Gaussian noise in the observations), which is often the case in real-life environments. To support the multi-step loss, first we study its properties in two tractable cases: i) uni-dimensional linear system, and ii) two-parameter non-linear system. Second, we show in a variety of tasks (environments or datasets) that the models learned with this loss achieve a significant improvement in terms of the averaged R2-score on future prediction horizons. Finally, in the pure batch reinforcement learning setting, we demonstrate that one-step models serve as strong baselines when dynamics are deterministic, while multi-step models would be more advantageous in the presence of noise, highlighting the potential of our approach in real-world applications.

Variational DAG Estimation via State Augmentation With Stochastic Permutations

Estimating the structure of a Bayesian network, in the form of a directed acyclic graph (DAG), from observational data is a statistically and computationally hard problem with essential applications in areas such as causal discovery. Bayesian approaches are a promising direction for solving this task, as they allow for uncertainty quantification and deal with well-known identifiability issues. From a probabilistic inference perspective, the main challenges are (i) representing distributions over graphs that satisfy the DAG constraint and (ii) estimating a posterior over the underlying combinatorial space. We propose an approach that addresses these challenges by formulating a joint distribution on an augmented space of DAGs and permutations. We carry out posterior estimation via variational inference, where we exploit continuous relaxations of discrete distributions. We show that our approach can outperform competitive Bayesian and non-Bayesian benchmarks on a range of synthetic and real datasets.

Spatial Bayesian Neural Networks

Statistical models for spatial processes play a central role in statistical analyses of spatial data. Yet, it is the simple, interpretable, and well understood models that are routinely employed even though, as is revealed through prior and posterior predictive checks, these can poorly characterise the spatial heterogeneity in the underlying process of interest. Here, we propose a new, flexible class of spatial-process models, which we refer to as spatial Bayesian neural networks (SBNNs). An SBNN leverages the representational capacity of a Bayesian neural network; it is tailored to a spatial setting by incorporating a spatial "embedding layer" into the network and, possibly, spatially-varying network parameters. An SBNN is calibrated by matching its finite-dimensional distribution at locations on a fine gridding of space to that of a target process of interest. That process could be easy to simulate from or we have many realisations from it. We propose several variants of SBNNs, most of which are able to match the finite-dimensional distribution of the target process at the selected grid better than conventional BNNs of similar complexity. We also show that a single SBNN can be used to represent a variety of spatial processes often used in practice, such as Gaussian processes and lognormal processes. We briefly discuss the tools that could be used to make inference with SBNNs, and we conclude with a discussion of their advantages and limitations.

Multi-timestep models for Model-based Reinforcement Learning

In model-based reinforcement learning (MBRL), most algorithms rely on simulating trajectories from one-step dynamics models learned on data. A critical challenge of this approach is the compounding of one-step prediction errors as length of the trajectory grows. In this paper we tackle this issue by using a multi-timestep objective to train one-step models. Our objective is a weighted sum of a loss function (e.g., negative log-likelihood) at various future horizons. We explore and test a range of weights profiles. We find that exponentially decaying weights lead to models that significantly improve the long-horizon R2 score. This improvement is particularly noticeable when the models were evaluated on noisy data. Finally, using a soft actor-critic (SAC) agent in pure batch reinforcement learning (RL) and iterated batch RL scenarios, we found that our multi-timestep models outperform or match standard one-step models. This was especially evident in a noisy variant of the considered environment, highlighting the potential of our approach in real-world applications.

One-Line-of-Code Data Mollification Improves Optimization of Likelihood-based Generative Models

Generative Models (GMs) have attracted considerable attention due to their tremendous success in various domains, such as computer vision where they are capable to generate impressive realistic-looking images. Likelihood-based GMs are attractive due to the possibility to generate new data by a single model evaluation. However, they typically achieve lower sample quality compared to state-of-the-art score-based diffusion models (DMs). This paper provides a significant step in the direction of addressing this limitation. The idea is to borrow one of the strengths of score-based DMs, which is the ability to perform accurate density estimation in low-density regions and to address manifold overfitting by means of data mollification. We connect data mollification through the addition of Gaussian noise to Gaussian homotopy, which is a well-known technique to improve optimization. Data mollification can be implemented by adding one line of code in the optimization loop, and we demonstrate that this provides a boost in generation quality of likelihood-based GMs, without computational overheads. We report results on image data sets with popular likelihood-based GMs, including variants of variational autoencoders and normalizing flows, showing large improvements in FID score.