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Contraction in Wasserstein 1-distance with explicit rates is established for generalized Hamiltonian Monte Carlo with stochastic gradients under possibly nonconvex conditions. The algorithms considered include splitting schemes of kinetic Langevin diffusion. As consequence, quantitative Gaussian concentration bounds are provided for empirical averages. Convergence in Wasserstein 2-distance, total variation and relative entropy are also given, together with numerical bias estimates.

Scientists continue to develop increasingly complex mechanistic models to reflect their knowledge more realistically. Statistical inference using these models can be challenging since the corresponding likelihood function is often intractable and model simulation may be computationally burdensome. Fortunately, in many of these situations, it is possible to adopt a surrogate model or approximate likelihood function. It may be convenient to conduct Bayesian inference directly with the surrogate, but this can result in bias and poor uncertainty quantification. In this paper we propose a new method for adjusting approximate posterior samples to reduce bias and produce more accurate uncertainty quantification. We do this by optimizing a transform of the approximate posterior that maximizes a scoring rule. Our approach requires only a (fixed) small number of complex model simulations and is numerically stable. We demonstrate good performance of the new method on several examples of increasing complexity.

Ensemble forecasts and their combination are explored from the perspective of a probability space. Manipulating ensemble forecasts as discrete probability distributions, multi-model ensembles (MMEs) are reformulated as barycenters of these distributions. Barycenters are defined with respect to a given distance. The barycenter with respect to the L2-distance is shown to be equivalent to the pooling method. Then, the barycenter-based approach is extended to a different distance with interesting properties in the distribution space: the Wasserstein distance. Another interesting feature of the barycenter approach is the possibility to give different weights to the ensembles and so to naturally build weighted MME. As a proof of concept, the L2- and the Wasserstein-barycenters are applied to combine two models from the S2S database, namely the European Centre Medium-Range Weather Forecasts (ECMWF) and the National Centers for Environmental Prediction (NCEP) models. The performance of the two (weighted-) MMEs are evaluated for the prediction of weekly 2m-temperature over Europe for seven winters. The weights given to the models in the barycenters are optimized with respect to two metrics, the CRPS and the proportion of skilful forecasts. These weights have an important impact on the skill of the two barycenter-based MMEs. Although the ECMWF model has an overall better performance than NCEP, the barycenter-ensembles are generally able to outperform both. However, the best MME method, but also the weights, are dependent on the metric. These results constitute a promising first implementation of this methodology before moving to combination of more models.

The fundamental computational issues in Bayesian inverse problems (BIPs) governed by partial differential equations (PDEs) stem from the requirement of repeated forward model evaluations. A popular strategy to reduce such cost is to replace expensive model simulations by computationally efficient approximations using operator learning, motivated by recent progresses in deep learning. However, using the approximated model directly may introduce a modeling error, exacerbating the already ill-posedness of inverse problems. Thus, balancing between accuracy and efficiency is essential for the effective implementation of such approaches. To this end, we develop an adaptive operator learning framework that can reduce modeling error gradually by forcing the surrogate to be accurate in local areas. This is accomplished by fine-tuning the pre-trained approximate model during the inversion process with adaptive points selected by a greedy algorithm, which requires only a few forward model evaluations. To validate our approach, we adopt DeepOnet to construct the surrogate and use unscented Kalman inversion (UKI) to approximate the solution of BIPs, respectively. Furthermore, we present rigorous convergence guarantee in the linear case using the framework of UKI. We test the approach on several benchmarks, including the Darcy flow, the heat source inversion problem, and the reaction diffusion problems. Numerical results demonstrate that our method can significantly reduce computational costs while maintaining inversion accuracy.

We introduce a convergent hierarchy of lower bounds on the minimum value of a real homogeneous polynomial over the sphere. The main practical advantage of our hierarchy over the sum-of-squares (SOS) hierarchy is that the lower bound at each level of our hierarchy is obtained by a minimum eigenvalue computation, as opposed to the full semidefinite program (SDP) required at each level of SOS. In practice, this allows us to go to much higher levels than are computationally feasible for the SOS hierarchy. For both hierarchies, the underlying space at the $k$-th level is the set of homogeneous polynomials of degree $2k$. We prove that our hierarchy converges as $O(1/k)$ in the level $k$, matching the best-known convergence of the SOS hierarchy when the number of variables $n$ is less than the half-degree $d$ (the best-known convergence of SOS when $n \geq d$ is $O(1/k^2)$). More generally, we introduce a convergent hierarchy of minimum eigenvalue computations for minimizing the inner product between a real tensor and an element of the spherical Segre-Veronese variety, with similar convergence guarantees. As examples, we obtain hierarchies for computing the (real) tensor spectral norm, and for minimizing biquadratic forms over the sphere. Hierarchies of eigencomputations for more general constrained polynomial optimization problems are discussed.

We construct a bipartite generalization of Alon and Szegedy's nearly orthogonal vectors, thereby obtaining strong bounds for several extremal problems involving the Lov\'asz theta function, vector chromatic number, minimum semidefinite rank, nonnegative rank, and extension complexity of polytopes. In particular, we derive some general lower bounds for the vector chromatic number which may be of independent interest.

When multiple self-adaptive systems share the same environment and have common goals, they may coordinate their adaptations at runtime to avoid conflicts and to satisfy their goals. There are two approaches to coordination. (1) Logically centralized, where a supervisor has complete control over the individual self-adaptive systems. Such approach is infeasible when the systems have different owners or administrative domains. (2) Logically decentralized, where coordination is achieved through direct interactions. Because the individual systems have control over the information they share, decentralized coordination accommodates multiple administrative domains. However, existing techniques do not account simultaneously for both local concerns, e.g., preferences, and shared concerns, e.g., conflicts, which may lead to goals not being achieved as expected. Our idea to address this shortcoming is to express both types of concerns within the same constraint optimization problem. We propose CoADAPT, a decentralized coordination technique introducing two types of constraints: preference constraints, expressing local concerns, and consistency constraints, expressing shared concerns. At runtime, the problem is solved in a decentralized way using distributed constraint optimization algorithms implemented by each self-adaptive system. As a first step in realizing CoADAPT, we focus in this work on the coordination of adaptation planning strategies, traditionally addressed only with centralized techniques. We show the feasibility of CoADAPT in an exemplar from cloud computing and analyze experimentally its scalability.

The goal of explainable Artificial Intelligence (XAI) is to generate human-interpretable explanations, but there are no computationally precise theories of how humans interpret AI generated explanations. The lack of theory means that validation of XAI must be done empirically, on a case-by-case basis, which prevents systematic theory-building in XAI. We propose a psychological theory of how humans draw conclusions from saliency maps, the most common form of XAI explanation, which for the first time allows for precise prediction of explainee inference conditioned on explanation. Our theory posits that absent explanation humans expect the AI to make similar decisions to themselves, and that they interpret an explanation by comparison to the explanations they themselves would give. Comparison is formalized via Shepard's universal law of generalization in a similarity space, a classic theory from cognitive science. A pre-registered user study on AI image classifications with saliency map explanations demonstrate that our theory quantitatively matches participants' predictions of the AI.

Forecasting has always been at the forefront of decision making and planning. The uncertainty that surrounds the future is both exciting and challenging, with individuals and organisations seeking to minimise risks and maximise utilities. The large number of forecasting applications calls for a diverse set of forecasting methods to tackle real-life challenges. This article provides a non-systematic review of the theory and the practice of forecasting. We provide an overview of a wide range of theoretical, state-of-the-art models, methods, principles, and approaches to prepare, produce, organise, and evaluate forecasts. We then demonstrate how such theoretical concepts are applied in a variety of real-life contexts. We do not claim that this review is an exhaustive list of methods and applications. However, we wish that our encyclopedic presentation will offer a point of reference for the rich work that has been undertaken over the last decades, with some key insights for the future of forecasting theory and practice. Given its encyclopedic nature, the intended mode of reading is non-linear. We offer cross-references to allow the readers to navigate through the various topics. We complement the theoretical concepts and applications covered by large lists of free or open-source software implementations and publicly-available databases.

Recent advances in 3D fully convolutional networks (FCN) have made it feasible to produce dense voxel-wise predictions of volumetric images. In this work, we show that a multi-class 3D FCN trained on manually labeled CT scans of several anatomical structures (ranging from the large organs to thin vessels) can achieve competitive segmentation results, while avoiding the need for handcrafting features or training class-specific models. To this end, we propose a two-stage, coarse-to-fine approach that will first use a 3D FCN to roughly define a candidate region, which will then be used as input to a second 3D FCN. This reduces the number of voxels the second FCN has to classify to ~10% and allows it to focus on more detailed segmentation of the organs and vessels. We utilize training and validation sets consisting of 331 clinical CT images and test our models on a completely unseen data collection acquired at a different hospital that includes 150 CT scans, targeting three anatomical organs (liver, spleen, and pancreas). In challenging organs such as the pancreas, our cascaded approach improves the mean Dice score from 68.5 to 82.2%, achieving the highest reported average score on this dataset. We compare with a 2D FCN method on a separate dataset of 240 CT scans with 18 classes and achieve a significantly higher performance in small organs and vessels. Furthermore, we explore fine-tuning our models to different datasets. Our experiments illustrate the promise and robustness of current 3D FCN based semantic segmentation of medical images, achieving state-of-the-art results. Our code and trained models are available for download: //github.com/holgerroth/3Dunet_abdomen_cascade.