In reinforcement learning, specifying reward functions that capture the intended task can be very challenging. Reward learning aims to address this issue by *learning* the reward function. However, a learned reward model may have a low error on the data distribution, and yet subsequently produce a policy with large regret. We say that such a reward model has an *error-regret mismatch*. The main source of an error-regret mismatch is the distributional shift that commonly occurs during policy optimization. In this paper, we mathematically show that a sufficiently low expected test error of the reward model guarantees low worst-case regret, but that for any *fixed* expected test error, there exist realistic data distributions that allow for error-regret mismatch to occur. We then show that similar problems persist even when using policy regularization techniques, commonly employed in methods such as RLHF. We hope our results stimulate the theoretical and empirical study of improved methods to learn reward models, and better ways to measure their quality reliably.

We propose a general framework for constructing powerful, sequential hypothesis tests for a large class of nonparametric testing problems. The null hypothesis for these problems is defined in an abstract form using the action of two known operators on the data distribution. This abstraction allows for a unified treatment of several classical tasks, such as two-sample testing, independence testing, and conditional-independence testing, as well as modern problems, such as testing for adversarial robustness of machine learning (ML) models. Our proposed framework has the following advantages over classical batch tests: 1) it continuously monitors online data streams and efficiently aggregates evidence against the null, 2) it provides tight control over the type I error without the need for multiple testing correction, 3) it adapts the sample size requirement to the unknown hardness of the problem. We develop a principled approach of leveraging the representation capability of ML models within the testing-by-betting framework, a game-theoretic approach for designing sequential tests. Empirical results on synthetic and real-world datasets demonstrate that tests instantiated using our general framework are competitive against specialized baselines on several tasks.

Markov processes are widely used mathematical models for describing dynamic systems in various fields. However, accurately simulating large-scale systems at long time scales is computationally expensive due to the short time steps required for accurate integration. In this paper, we introduce an inference process that maps complex systems into a simplified representational space and models large jumps in time. To achieve this, we propose Time-lagged Information Bottleneck (T-IB), a principled objective rooted in information theory, which aims to capture relevant temporal features while discarding high-frequency information to simplify the simulation task and minimize the inference error. Our experiments demonstrate that T-IB learns information-optimal representations for accurately modeling the statistical properties and dynamics of the original process at a selected time lag, outperforming existing time-lagged dimensionality reduction methods.

We introduce Clifford Group Equivariant Simplicial Message Passing Networks, a method for steerable $\mathrm{E}(n)$-equivariant message passing on simplicial complexes. Our method integrates the expressivity of Clifford group-equivariant layers with simplicial message passing, which is topologically more intricate than regular graph message passing. Clifford algebras include higher-order objects such as bivectors and trivectors, which express geometric features (e.g., areas, volumes) derived from vectors. Using this knowledge, we represent simplex features through geometric products of their vertices. To achieve efficient simplicial message passing, we share the parameters of the message network across different dimensions. Additionally, we restrict the final message to an aggregation of the incoming messages from different dimensions, leading to what we term *shared* simplicial message passing. Experimental results show that our method is able to outperform both equivariant and simplicial graph neural networks on a variety of geometric tasks.

Invariance and equivariance to geometrical transformations have proven to be very useful inductive biases when training (convolutional) neural network models, especially in the low-data regime. Much work has focused on the case where the symmetry group employed is compact or abelian, or both. Recent work has explored enlarging the class of transformations used to the case of Lie groups, principally through the use of their Lie algebra, as well as the group exponential and logarithm maps. The applicability of such methods to larger transformation groups is limited by the fact that depending on the group of interest $G$, the exponential map may not be surjective. Further limitations are encountered when $G$ is neither compact nor abelian. Using the structure and geometry of Lie groups and their homogeneous spaces, we present a framework by which it is possible to work with such groups primarily focusing on the Lie groups $G = \textnormal{GL}^{+}(n, \mathbb{R})$ and $G = \textnormal{SL}(n, \mathbb{R})$, as well as their representation as affine transformations $\mathbb{R}^{n} \rtimes G$. Invariant integration as well as a global parametrization is realized by decomposing the "larger" groups into subgroups and submanifolds which can be handled individually. Under this framework, we show how convolution kernels can be parametrized to build models equivariant with respect to affine transformations. We evaluate the robustness and out-of-distribution generalisation capability of our model on the standard affine-invariant benchmark classification task, where we outperform all previous equivariant models as well as all Capsule Network proposals.

We present Clifford-Steerable Convolutional Neural Networks (CS-CNNs), a novel class of ${\operatorname{E}}(p, q)$-equivariant CNNs. CS-CNNs process multivector fields on pseudo-Euclidean spaces $\mathbb{R}^{p,q}$. They specialize, for instance, to ${\operatorname{E}}(3)$-equivariance on $\mathbb{R}^3$ and Poincaré-equivariance on Minkowski spacetime $\mathbb{R}^{1,3}$. Our approach is based on an implicit parametrization of ${\operatorname{O}}(p,q)$-steerable kernels via Clifford group equivariant neural networks. We significantly and consistently outperform baseline methods on fluid dynamics as well as relativistic electrodynamics forecasting tasks.

Early-exit neural networks (EENNs) facilitate adaptive inference by producing predictions at multiple stages of the forward pass. In safety-critical applications, these predictions are only meaningful when complemented with reliable uncertainty estimates. Yet, due to their sequential structure, an EENN’s uncertainty estimates should also be *consistent*: labels that are deemed improbable at one exit should not reappear within the confidence interval / set of later exits. We show that standard uncertainty quantification techniques, like Bayesian methods or conformal prediction, can lead to inconsistency across exits. We address this problem by applying anytime-valid confidence sequences (AVCSs) to the exits of EENNs. By design, AVCSs maintain consistency across exits. We examine the theoretical and practical challenges of applying AVCSs to EENNs and empirically validate our approach on both regression and classification tasks.

Probabilistic inference in high-dimensional state-space models is computationally challenging. For many spatiotemporal systems, however, prior knowledge about the dependency structure of state variables is available. We leverage this structure to develop a computationally efficient approach to state estimation and learning in graph-structured state-space models with (partially) unknown dynamics and limited historical data. Building on recent methods that combine ideas from deep learning with principled inference in Gaussian Markov random fields (GMRF), we reformulate graph-structured state-space models as Deep GMRFs defined by simple spatial and temporal graph layers. This results in a flexible spatiotemporal prior that can be learned efficiently from a single time sequence via variational inference. Under linear Gaussian assumptions, we retain a closed-form posterior, which can be sampled efficiently using the conjugate gradient method, scaling favourably compared to classical Kalman filter based approaches.

We introduce Clifford Group Equivariant Neural Networks: a novel approach for constructing $\mathrm{O}(n)$- and $\mathrm{E}(n)$-equivariant models. We identify and study the *Clifford group*: a subgroup inside the Clifford algebra tailored to achieve several favorable properties. Primarily, the group's action forms an orthogonal automorphism that extends beyond the typical vector space to the entire Clifford algebra while respecting the multivector grading. This leads to several non-equivalent subrepresentations corresponding to the multivector decomposition. Furthermore, we prove that the action respects not just the vector space structure of the Clifford algebra but also its multiplicative structure, i.e., the geometric product. These findings imply that every polynomial in multivectors, including their grade projections, constitutes an equivariant map with respect to the Clifford group, allowing us to parameterize equivariant neural network layers. An advantage worth mentioning is that we obtain expressive layers that can elegantly generalize to inner-product spaces of any dimension. We demonstrate, notably from a single core implementation, state-of-the-art performance on several distinct tasks, including a three-dimensional $n$-body experiment, a four-dimensional Lorentz-equivariant high-energy physics experiment, and a five-dimensional convex hull experiment.

Independent component analysis (ICA) is a blind source separation method for linear disentanglement of independent latent sources from observed data. We investigate the special setting of noisy linear ICA, referred to as ShIndICA, where the observations are split among different views, each receiving a mixture of shared and individual sources. We prove that the corresponding linear structure is identifiable and the sources distribution can be recovered. To computationally estimate the sources, we optimize a constrained form of the joint log-likelihood of the observed data among all views. Furthermore, we propose a model selection procedure for recovering the number of shared sources. Finally, we empirically demonstrate the advantages of our model over baselines. We apply ShIndICA in a challenging real-life task, using three transcriptome datasets provided by three different labs (three different views). The recovered sources were used for a downstream graph inference task, facilitating the discovery of a plausible representation of the data’s underlying graph structure.

Likelihood-to-evidence ratio estimation is usually cast as either a binary (NRE-A) or a multiclass (NRE-B) classification task. In contrast to the binary classification framework, the current formulation of the multiclass version has an intrinsic and unknown bias term, making otherwise informative diagnostics unreliable. We propose a multiclass framework free from the bias inherent to NRE-B at optimum, leaving us in the position to run diagnostics that practitioners depend on. It also recovers NRE-A in one corner case and NRE-B in the limiting case. For fair comparison, we benchmark the behavior of all algorithms in both familiar and novel training regimes: when jointly drawn data is unlimited, when data is fixed but prior draws are unlimited, and in the commonplace fixed data and parameters setting. Our investigations reveal that the highest performing models are distant from the competitors (NRE-A, NRE-B) in hyperparameter space. We make a recommendation for hyperparameters distinct from the previous models. We suggest a bound on the mutual information as a performance metric for simulation-based inference methods, without the need for posterior samples, and provide experimental results.

Machine learning models trained with purely observational data and the principle of empirical risk minimization (Vapnik 1992) can fail to generalize to unseen domains. In this paper, we focus on the case where the problem arises through spurious correlation between the observed domains and the actual task labels. We find that many domain generalization methods do not explicitly take this spurious correlation into account. Instead, especially in more application-oriented research areas like medical imaging or robotics, data augmentation techniques that are based on heuristics are used to learn domain invariant features. To bridge the gap between theory and practice, we develop a causal perspective on the problem of domain generalization. We argue that causal concepts can be used to explain the success of data augmentation by describing how they can weaken the spurious correlation between the observed domains and the task labels. We demonstrate that data augmentation can serve as a tool for simulating interventional data. We use these theoretical insights to derive a simple algorithm that is able to select data augmentation techniques that will lead to better domain generalization.

Efficient gradient computation of the Jacobian determinant term is a core problem in many machine learning settings, and especially so in the normalizing flow framework. Most proposed flow models therefore either restrict to a function class with easy evaluation of the Jacobian determinant, or an efficient estimator thereof. However, these restrictions limit the performance of such density models, frequently requiring significant depth to reach desired performance levels. In this work, we propose \emph{Self Normalizing Flows}, a flexible framework for training normalizing flows by replacing expensive terms in the gradient by learned approximate inverses at each layer. This reduces the computational complexity of each layer’s exact update from $\mathcal{O}(D^3)$ to $\mathcal{O}(D^2)$, allowing for the training of flow architectures which were otherwise computationally infeasible, while also providing efficient sampling. We show experimentally that such models are remarkably stable and optimize to similar data likelihood values as their exact gradient counterparts, while training more quickly and surpassing the performance of functionally constrained counterparts.

Safely deploying machine learning models to the real world is often a challenging process. For example, models trained with data obtained from a specific geographic location tend to fail when queried with data obtained elsewhere, agents trained in a simulation can struggle to adapt when deployed in the real world or novel environments, and neural networks that are fit to a subset of the population might carry some selection bias into their decision process.In this work, we describe the problem of data shift from an information-theoretic perspective by (i) identifying and describing the different sources of error, (ii) comparing some of the most promising objectives explored in the recent domain generalization and fair classification literature. From our theoretical analysis and empirical evaluation, we conclude that the model selection procedure needs to be guided by careful considerations regarding the observed data, the factors used for correction, and the structure of the data-generating process.

Generative flows and diffusion models have been predominantly trained on ordinal data, for example natural images. This paper introduces two extensions of flows and diffusion for categorical data such as language or image segmentation: Argmax Flows and Multinomial Diffusion. Argmax Flows are defined by a composition of a continuous distribution (such as a normalizing flow), and an argmax function. To optimize this model, we learn a probabilistic inverse for the argmax that lifts the categorical data to a continuous space. Multinomial Diffusion gradually adds categorical noise in a diffusion process, for which the generative denoising process is learned. We demonstrate that our method outperforms existing dequantization approaches on text modelling and modelling on image segmentation maps in log-likelihood.

Parametric stochastic simulators are ubiquitous in science, often featuring high-dimensional input parameters and/or an intractable likelihood. Performing Bayesian parameter inference in this context can be challenging. We present a neural simulation-based inference algorithm which simultaneously offers simulation efficiency and fast empirical posterior testability, which is unique among modern algorithms. Our approach is simulation efficient by simultaneously estimating low-dimensional marginal posteriors instead of the joint posterior and by proposing simulations targeted to an observation of interest via a prior suitably truncated by an indicator function. Furthermore, by estimating a locally amortized posterior our algorithm enables efficient empirical tests of the robustness of the inference results. Since scientists cannot access the ground truth, these tests are necessary for trusting inference in real-world applications. We perform experiments on a marginalized version of the simulation-based inference benchmark and two complex and narrow posteriors, highlighting the simulator efficiency of our algorithm as well as the quality of the estimated marginal posteriors.

Reparameterizable densities are an important way to learn probability distributions in a deep learning setting. For many distributions it is possible to create low-variance gradient estimators by utilizing a ‘reparameterization trick’. Due to the absence of a general reparameterization trick, much research has recently been devoted to extend the number of reparameterizable distributional families. Unfortunately, this research has primarily focused on distributions defined in Euclidean space, ruling out the usage of one of the most influential class of spaces with non-trivial topologies: Lie groups. In this work we define a general framework to create reparameterizable densities on arbitrary Lie groups, and provide a detailed practitioners guide to further the ease of usage. We demonstrate how to create complex and multimodal distributions on the well known oriented group of 3D rotations, SO{3}, using normalizing flows. Our experiments on applying such distributions in a Bayesian setting for pose estimation on objects with discrete and continuous symmetries, showcase their necessity in achieving realistic uncertainty estimates.