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(Economic) nonlinear model predictive control ((e)NMPC) requires dynamic system models that are sufficiently accurate in all relevant state-space regions. These models must also be computationally cheap enough to ensure real-time tractability. Data-driven surrogate models for mechanistic models can be used to reduce the computational burden of (e)NMPC; however, such models are typically trained by system identification for maximum average prediction accuracy on simulation samples and perform suboptimally as part of actual (e)NMPC. We present a method for end-to-end reinforcement learning of dynamic surrogate models for optimal performance in (e)NMPC applications, resulting in predictive controllers that strike a favorable balance between control performance and computational demand. We validate our method on two applications derived from an established nonlinear continuous stirred-tank reactor model. We compare the controller performance to that of MPCs utilizing models trained by the prevailing maximum prediction accuracy paradigm, and model-free neural network controllers trained using reinforcement learning. We show that our method matches the performance of the model-free neural network controllers while consistently outperforming models derived from system identification. Additionally, we show that the MPC policies can react to changes in the control setting without retraining.

The computation of approximating e^tA B, where A is a large sparse matrix and B is a rectangular matrix, serves as a crucial element in numerous scientific and engineering calculations. A powerful way to consider this problem is to use Krylov subspace methods. The purpose of this work is to approximate the matrix exponential and some Cauchy-Stieltjes functions on a block vectors B of R^n*p using a rational block Lanczos algorithm. We also derive some error estimates and error bound for the convergence of the rational approximation and finally numerical results attest to the computational efficiency of the proposed method.

We consider the problem of parameter estimation from observations given by a generalized linear model. Spectral methods are a simple yet effective approach for estimation: they estimate the parameter via the principal eigenvector of a matrix obtained by suitably preprocessing the observations. Despite their wide use, a rigorous performance characterization of spectral estimators, as well as a principled way to preprocess the data, is available only for unstructured (i.e., i.i.d. Gaussian and Haar) designs. In contrast, real-world design matrices are highly structured and exhibit non-trivial correlations. To address this problem, we consider correlated Gaussian designs which capture the anisotropic nature of the measurements via a feature covariance matrix $\Sigma$. Our main result is a precise asymptotic characterization of the performance of spectral estimators in this setting. This then allows to identify the optimal preprocessing that minimizes the number of samples needed to meaningfully estimate the parameter. Remarkably, such an optimal spectral estimator depends on $\Sigma$ only through its normalized trace, which can be consistently estimated from the data. Numerical results demonstrate the advantage of our principled approach over previous heuristic methods. Existing analyses of spectral estimators crucially rely on the rotational invariance of the design matrix. This key assumption does not hold for correlated Gaussian designs. To circumvent this difficulty, we develop a novel strategy based on designing and analyzing an approximate message passing algorithm whose fixed point coincides with the desired spectral estimator. Our methodology is general, and opens the way to the precise characterization of spiked matrices and of the corresponding spectral methods in a variety of settings.

Group regression is commonly used in 3D object detection to predict box parameters of similar classes in a joint head, aiming to benefit from similarities while separating highly dissimilar classes. For query-based perception methods, this has, so far, not been feasible. We close this gap and present a method to incorporate multi-class group regression, especially designed for the 3D domain in the context of autonomous driving, into existing attention and query-based perception approaches. We enhance a transformer based joint object detection and tracking model with this approach, and thoroughly evaluate its behavior and performance. For group regression, the classes of the nuScenes dataset are divided into six groups of similar shape and prevalence, each being regressed by a dedicated head. We show that the proposed method is applicable to many existing transformer based perception approaches and can bring potential benefits. The behavior of query group regression is thoroughly analyzed in comparison to a unified regression head, e.g. in terms of class-switching behavior and distribution of the output parameters. The proposed method offers many possibilities for further research, such as in the direction of deep multi-hypotheses tracking.

Safe and optimal controller synthesis for switched-controlled hybrid systems, which combine differential equations and discrete changes of the system's state, is known to be intricately hard. Reinforcement learning has been leveraged to construct near-optimal controllers, but their behavior is not guaranteed to be safe, even when it is encouraged by reward engineering. One way of imposing safety to a learned controller is to use a shield, which is correct by design. However, obtaining a shield for non-linear and hybrid environments is itself intractable. In this paper, we propose the construction of a shield using the so-called barbaric method, where an approximate finite representation of an underlying partition-based two-player safety game is extracted via systematically picked samples of the true transition function. While hard safety guarantees are out of reach, we experimentally demonstrate strong statistical safety guarantees with a prototype implementation and UPPAAL STRATEGO. Furthermore, we study the impact of the synthesized shield when applied as either a pre-shield (applied before learning a controller) or a post-shield (only applied after learning a controller). We experimentally demonstrate superiority of the pre-shielding approach. We apply our technique on a range of case studies, including two industrial examples, and further study post-optimization of the post-shielding approach.

Sparse variational approximations are popular methods for scaling up inference and learning in Gaussian processes to larger datasets. For $N$ training points, exact inference has $O(N^3)$ cost; with $M \ll N$ features, state of the art sparse variational methods have $O(NM^2)$ cost. Recently, methods have been proposed using more sophisticated features; these promise $O(M^3)$ cost, with good performance in low dimensional tasks such as spatial modelling, but they only work with a very limited class of kernels, excluding some of the most commonly used. In this work, we propose integrated Fourier features, which extends these performance benefits to a very broad class of stationary covariance functions. We motivate the method and choice of parameters from a convergence analysis and empirical exploration, and show practical speedup in synthetic and real world spatial regression tasks.

Knowledge Graph Embedding (KGE) models are used to learn continuous representations of entities and relations. A key task in the literature is predicting missing links between entities. However, Knowledge Graphs are not just sets of links but also have semantics underlying their structure. Semantics is crucial in several downstream tasks, such as query answering or reasoning. We introduce the subgraph inference task, where a model has to generate likely and semantically valid subgraphs. We propose IntelliGraphs, a set of five new Knowledge Graph datasets. The IntelliGraphs datasets contain subgraphs with semantics expressed in logical rules for evaluating subgraph inference. We also present the dataset generator that produced the synthetic datasets. We designed four novel baseline models, which include three models based on traditional KGEs. We evaluate their expressiveness and show that these models cannot capture the semantics. We believe this benchmark will encourage the development of machine learning models that emphasize semantic understanding.

Graphs are important data representations for describing objects and their relationships, which appear in a wide diversity of real-world scenarios. As one of a critical problem in this area, graph generation considers learning the distributions of given graphs and generating more novel graphs. Owing to their wide range of applications, generative models for graphs, which have a rich history, however, are traditionally hand-crafted and only capable of modeling a few statistical properties of graphs. Recent advances in deep generative models for graph generation is an important step towards improving the fidelity of generated graphs and paves the way for new kinds of applications. This article provides an extensive overview of the literature in the field of deep generative models for graph generation. Firstly, the formal definition of deep generative models for the graph generation and the preliminary knowledge are provided. Secondly, taxonomies of deep generative models for both unconditional and conditional graph generation are proposed respectively; the existing works of each are compared and analyzed. After that, an overview of the evaluation metrics in this specific domain is provided. Finally, the applications that deep graph generation enables are summarized and five promising future research directions are highlighted.

Multi-relation Question Answering is a challenging task, due to the requirement of elaborated analysis on questions and reasoning over multiple fact triples in knowledge base. In this paper, we present a novel model called Interpretable Reasoning Network that employs an interpretable, hop-by-hop reasoning process for question answering. The model dynamically decides which part of an input question should be analyzed at each hop; predicts a relation that corresponds to the current parsed results; utilizes the predicted relation to update the question representation and the state of the reasoning process; and then drives the next-hop reasoning. Experiments show that our model yields state-of-the-art results on two datasets. More interestingly, the model can offer traceable and observable intermediate predictions for reasoning analysis and failure diagnosis, thereby allowing manual manipulation in predicting the final answer.

Dynamic programming (DP) solves a variety of structured combinatorial problems by iteratively breaking them down into smaller subproblems. In spite of their versatility, DP algorithms are usually non-differentiable, which hampers their use as a layer in neural networks trained by backpropagation. To address this issue, we propose to smooth the max operator in the dynamic programming recursion, using a strongly convex regularizer. This allows to relax both the optimal value and solution of the original combinatorial problem, and turns a broad class of DP algorithms into differentiable operators. Theoretically, we provide a new probabilistic perspective on backpropagating through these DP operators, and relate them to inference in graphical models. We derive two particular instantiations of our framework, a smoothed Viterbi algorithm for sequence prediction and a smoothed DTW algorithm for time-series alignment. We showcase these instantiations on two structured prediction tasks and on structured and sparse attention for neural machine translation.