Gaussian process regression is a popular Bayesian framework for surrogate modeling of expensive data sources. As part of a broader effort in scientific machine learning, many recent works have incorporated physical constraints or other a priori information within Gaussian process regression to supplement limited data and regularize the behavior of the model. We provide an overview and survey of several classes of Gaussian process constraints, including positivity or bound constraints, monotonicity and convexity constraints, differential equation constraints provided by linear PDEs, and boundary condition constraints. We compare the strategies behind each approach as well as the differences in implementation, concluding with a discussion of the computational challenges introduced by constraints.

Despite its success in a wide range of applications, characterizing the generalization properties of stochastic gradient descent (SGD) in non-convex deep learning problems is still an important challenge. While modeling the trajectories of SGD via stochastic differential equations (SDE) under heavy-tailed gradient noise has recently shed light over several peculiar characteristics of SGD, a rigorous treatment of the generalization properties of such SDEs in a learning theoretical framework is still missing. Aiming to bridge this gap, in this paper, we prove generalization bounds for SGD under the assumption that its trajectories can be well-approximated by a Feller process, which defines a rich class of Markov processes that include several recent SDE representations (both Brownian or heavy-tailed) as its special case. We show that the generalization error can be controlled by the Hausdorff dimension of the trajectories, which is intimately linked to the tail behavior of the driving process. Our results imply that heavier-tailed processes should achieve better generalization; hence, the tail-index of the process can be used as a notion of ``capacity metric''. We support our theory with experiments on deep neural networks illustrating that the proposed capacity metric accurately estimates the generalization error, and it does not necessarily grow with the number of parameters unlike the existing capacity metrics in the literature.

The task of subgroup discovery (SD) is to find interpretable descriptions of subsets of a dataset that stand out with respect to a target attribute. To address the problem of mining large numbers of redundant subgroups, subgroup set discovery (SSD) has been proposed. State-of-the-art SSD methods have their limitations though, as they typically heavily rely on heuristics and/or user-chosen hyperparameters. We propose a dispersion-aware problem formulation for subgroup set discovery that is based on the minimum description length (MDL) principle and subgroup lists. We argue that the best subgroup list is the one that best summarizes the data given the overall distribution of the target. We restrict our focus to a single numeric target variable and show that our formalization coincides with an existing quality measure when finding a single subgroup, but that-in addition-it allows to trade off subgroup quality with the complexity of the subgroup. We next propose SSD++, a heuristic algorithm for which we empirically demonstrate that it returns outstanding subgroup lists: non-redundant sets of compact subgroups that stand out by having strongly deviating means and small spread.

Model noise is known to have detrimental effects on neural networks, such as training instability and predictive distributions with non-calibrated uncertainty properties. These factors set bottlenecks on the expressive potential of Neural Stochastic Differential Equations (NSDEs), a model family that employs neural nets on both drift and diffusion functions. We introduce a novel algorithm that solves a generic NSDE using only deterministic approximation methods. Given a discretization, we estimate the marginal distribution of the It\^{o} process implied by the NSDE using a recursive scheme to propagate deterministic approximations of the statistical moments across time steps. The proposed algorithm comes with theoretical guarantees on numerical stability and convergence to the true solution, enabling its computational use for robust, accurate, and efficient prediction of long sequences. We observe our novel algorithm to behave interpretably on synthetic setups and to improve the state of the art on two challenging real-world tasks.

To increase the trustworthiness of deep neural network (DNN) classifiers, an accurate prediction confidence that represents the true likelihood of correctness is crucial. Towards this end, many post-hoc calibration methods have been proposed to leverage a lightweight model to map the target DNN's output layer into a calibrated confidence. Nonetheless, on an out-of-distribution (OOD) dataset in practice, the target DNN can often mis-classify samples with a high confidence, creating significant challenges for the existing calibration methods to produce an accurate confidence. In this paper, we propose a new post-hoc confidence calibration method, called CCAC (Confidence Calibration with an Auxiliary Class), for DNN classifiers on OOD datasets. The key novelty of CCAC is an auxiliary class in the calibration model which separates mis-classified samples from correctly classified ones, thus effectively mitigating the target DNN's being confidently wrong. We also propose a simplified version of CCAC to reduce free parameters and facilitate transfer to a new unseen dataset. Our experiments on different DNN models, datasets and applications show that CCAC can consistently outperform the prior post-hoc calibration methods.

When images are statistically described by a generative model we can use this information to develop optimum techniques for various image restoration problems as inpainting, super-resolution, image coloring, generative model inversion, etc. With the help of the generative model it is possible to formulate, in a natural way, these restoration problems as Statistical estimation problems. Our approach, by combining maximum a-posteriori probability with maximum likelihood estimation, is capable of restoring images that are distorted by transformations even when the latter contain unknown parameters. The resulting optimization is completely defined with no parameters requiring tuning. This must be compared with the current state of the art which requires exact knowledge of the transformations and contains regularizer terms with weights that must be properly defined. Finally, we must mention that we extend our method to accommodate mixtures of multiple images where each image is described by its own generative model and we are able of successfully separating each participating image from a single mixture.

Recent work has discussed the limitations of counterfactual explanations to recommend actions for algorithmic recourse, and argued for the need of taking causal relationships between features into consideration. Unfortunately, in practice, the true underlying structural causal model is generally unknown. In this work, we first show that it is impossible to guarantee recourse without access to the true structural equations. To address this limitation, we propose two probabilistic approaches to select optimal actions that achieve recourse with high probability given limited causal knowledge (e.g., only the causal graph). The first captures uncertainty over structural equations under additive Gaussian noise, and uses Bayesian model averaging to estimate the counterfactual distribution. The second removes any assumptions on the structural equations by instead computing the average effect of recourse actions on individuals similar to the person who seeks recourse, leading to a novel subpopulation-based interventional notion of recourse. We then derive a gradient-based procedure for selecting optimal recourse actions, and empirically show that the proposed approaches lead to more reliable recommendations under imperfect causal knowledge than non-probabilistic baselines.

The widespread adoption of deep learning is often attributed to its automatic feature construction with minimal inductive bias. However, in many real-world tasks, the learned function is intended to satisfy domain-specific constraints. We focus on monotonicity constraints, which are common and require that the function's output increases with increasing values of specific input features. We develop a counterexample-guided technique to provably enforce monotonicity constraints at prediction time. Additionally, we propose a technique to use monotonicity as an inductive bias for deep learning. It works by iteratively incorporating monotonicity counterexamples in the learning process. Contrary to prior work in monotonic learning, we target general ReLU neural networks and do not further restrict the hypothesis space. We have implemented these techniques in a tool called COMET. Experiments on real-world datasets demonstrate that our approach achieves state-of-the-art results compared to existing monotonic learners, and can improve the model quality compared to those that were trained without taking monotonicity constraints into account.

Off-policy learning is a framework for evaluating and optimizing policies without deploying them, from data collected by another policy. Real-world environments are typically non-stationary and the offline learned policies should adapt to these changes. To address this challenge, we study the novel problem of off-policy optimization in piecewise-stationary contextual bandits. Our proposed solution has two phases. In the offline learning phase, we partition logged data into categorical latent states and learn a near-optimal sub-policy for each state. In the online deployment phase, we adaptively switch between the learned sub-policies based on their performance. This approach is practical and analyzable, and we provide guarantees on both the quality of off-policy optimization and the regret during online deployment. To show the effectiveness of our approach, we compare it to state-of-the-art baselines on both synthetic and real-world datasets. Our approach outperforms methods that act only on observed context.

If we could define the set of all bad outcomes, we could hard-code an agent which avoids them; however, in sufficiently complex environments, this is infeasible. We do not know of any general-purpose approaches in the literature to avoiding novel failure modes. Motivated by this, we define an idealized Bayesian reinforcement learner which follows a policy that maximizes the worst-case expected reward over a set of world-models. We call this agent pessimistic, since it optimizes assuming the worst case. A scalar parameter tunes the agent's pessimism by changing the size of the set of world-models taken into account. Our first main contribution is: given an assumption about the agent's model class, a sufficiently pessimistic agent does not cause "unprecedented events" with probability $1-\delta$, whether or not designers know how to precisely specify those precedents they are concerned with. Since pessimism discourages exploration, at each timestep, the agent may defer to a mentor, who may be a human or some known-safe policy we would like to improve. Our other main contribution is that the agent's policy's value approaches at least that of the mentor, while the probability of deferring to the mentor goes to 0. In high-stakes environments, we might like advanced artificial agents to pursue goals cautiously, which is a non-trivial problem even if the agent were allowed arbitrary computing power; we present a formal solution.