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Recently developed reduced-order modeling techniques aim to approximate nonlinear dynamical systems on low-dimensional manifolds learned from data. This is an effective approach for modeling dynamics in a post-transient regime where the effects of initial conditions and other disturbances have decayed. However, modeling transient dynamics near an underlying manifold, as needed for real-time control and forecasting applications, is complicated by the effects of fast dynamics and nonnormal sensitivity mechanisms. To begin to address these issues, we introduce a parametric class of nonlinear projections described by constrained autoencoder neural networks in which both the manifold and the projection fibers are learned from data. Our architecture uses invertible activation functions and biorthogonal weight matrices to ensure that the encoder is a left inverse of the decoder. We also introduce new dynamics-aware cost functions that promote learning of oblique projection fibers that account for fast dynamics and nonnormality. To demonstrate these methods and the specific challenges they address, we provide a detailed case study of a three-state model of vortex shedding in the wake of a bluff body immersed in a fluid, which has a two-dimensional slow manifold that can be computed analytically. In anticipation of future applications to high-dimensional systems, we also propose several techniques for constructing computationally efficient reduced-order models using our proposed nonlinear projection framework. This includes a novel sparsity-promoting penalty for the encoder that avoids detrimental weight matrix shrinkage via computation on the Grassmann manifold.

The Gromov--Hausdorff distance measures the difference in shape between compact metric spaces and poses a notoriously difficult problem in combinatorial optimization. We introduce its quadratic relaxation over a convex polytope whose solutions provably deliver the Gromov--Hausdorff distance. The optimality guarantee is enabled by the fact that the search space of our approach is not constrained to a generalization of bijections, unlike in other relaxations such as the Gromov--Wasserstein distance. We suggest the Frank--Wolfe algorithm for solving the relaxation in $O(n^3)$ time per iteration, and numerically demonstrate its performance on metric spaces of hundreds of points. In particular, we use it to obtain a new bound of the Gromov--Hausdorff distance between the unit circle and the unit hemisphere equipped with Euclidean metric. Our approach is implemented as a Python package dGH.

Since the 1970s with the work of McNaughton, Papert and Sch\"utzenberger, a regular language is known to be definable in the first-order logic if and only if its syntactic monoid is aperiodic. This algebraic characterisation of a fundamental logical fragment has been extended in the quantitative case by Droste and Gastin, dealing with polynomially ambiguous weighted automata and a restricted fragment of weighted first-order logic. In the quantitative setting, the full weighted first-order logic (without the restriction that Droste and Gastin use, about the quantifier alternation) is more powerful than weighted automata, and extensions of the automata with two-way navigation, and pebbles or nested capabilities have been introduced to deal with it. In this work, we characterise the fragment of these extended weighted automata that recognise exactly the full weighted first-order logic, under the condition that automata are polynomially ambiguous.

The ever-growing use of wind energy makes necessary the optimization of turbine operations through pitch angle controllers and their maintenance with early fault detection. It is crucial to have accurate and robust models imitating the behavior of wind turbines, especially to predict the generated power as a function of the wind speed. Existing empirical and physics-based models have limitations in capturing the complex relations between the input variables and the power, aggravated by wind variability. Data-driven methods offer new opportunities to enhance wind turbine modeling of large datasets by improving accuracy and efficiency. In this study, we used physics-informed neural networks to reproduce historical data coming from 4 turbines in a wind farm, while imposing certain physical constraints to the model. The developed models for regression of the power, torque, and power coefficient as output variables showed great accuracy for both real data and physical equations governing the system. Lastly, introducing an efficient evidential layer provided uncertainty estimations of the predictions, proved to be consistent with the absolute error, and made possible the definition of a confidence interval in the power curve.

Neural network (NN) potentials promise highly accurate molecular dynamics (MD) simulations within the computational complexity of classical MD force fields. However, when applied outside their training domain, NN potential predictions can be inaccurate, increasing the need for Uncertainty Quantification (UQ). Bayesian modeling provides the mathematical framework for UQ, but classical Bayesian methods based on Markov chain Monte Carlo (MCMC) are computationally intractable for NN potentials. By training graph NN potentials for coarse-grained systems of liquid water and alanine dipeptide, we demonstrate here that scalable Bayesian UQ via stochastic gradient MCMC (SG-MCMC) yields reliable uncertainty estimates for MD observables. We show that cold posteriors can reduce the required training data size and that for reliable UQ, multiple Markov chains are needed. Additionally, we find that SG-MCMC and the Deep Ensemble method achieve comparable results, despite shorter training and less hyperparameter tuning of the latter. We show that both methods can capture aleatoric and epistemic uncertainty reliably, but not systematic uncertainty, which needs to be minimized by adequate modeling to obtain accurate credible intervals for MD observables. Our results represent a step towards accurate UQ that is of vital importance for trustworthy NN potential-based MD simulations required for decision-making in practice.

Reservoir computing (RC), first applied to temporal signal processing, is a recurrent neural network in which neurons are randomly connected. Once initialized, the connection strengths remain unchanged. Such a simple structure turns RC into a non-linear dynamical system that maps low-dimensional inputs into a high-dimensional space. The model's rich dynamics, linear separability, and memory capacity then enable a simple linear readout to generate adequate responses for various applications. RC spans areas far beyond machine learning, since it has been shown that the complex dynamics can be realized in various physical hardware implementations and biological devices. This yields greater flexibility and shorter computation time. Moreover, the neuronal responses triggered by the model's dynamics shed light on understanding brain mechanisms that also exploit similar dynamical processes. While the literature on RC is vast and fragmented, here we conduct a unified review of RC's recent developments from machine learning to physics, biology, and neuroscience. We first review the early RC models, and then survey the state-of-the-art models and their applications. We further introduce studies on modeling the brain's mechanisms by RC. Finally, we offer new perspectives on RC development, including reservoir design, coding frameworks unification, physical RC implementations, and interaction between RC, cognitive neuroscience and evolution.

Constraint programming is known for being an efficient approach for solving combinatorial problems. Important design choices in a solver are the branching heuristics, which are designed to lead the search to the best solutions in a minimum amount of time. However, developing these heuristics is a time-consuming process that requires problem-specific expertise. This observation has motivated many efforts to use machine learning to automatically learn efficient heuristics without expert intervention. To the best of our knowledge, it is still an open research question. Although several generic variable-selection heuristics are available in the literature, the options for a generic value-selection heuristic are more scarce. In this paper, we propose to tackle this issue by introducing a generic learning procedure that can be used to obtain a value-selection heuristic inside a constraint programming solver. This has been achieved thanks to the combination of a deep Q-learning algorithm, a tailored reward signal, and a heterogeneous graph neural network architecture. Experiments on graph coloring, maximum independent set, and maximum cut problems show that our framework is able to find better solutions close to optimality without requiring a large amounts of backtracks while being generic.

Verifying the correct behavior of robots in contact tasks is challenging due to model uncertainties associated with contacts. Standard methods for testing often fall short since all (uncountable many) solutions cannot be obtained. Instead, we propose to formally and efficiently verify robot behaviors in contact tasks using reachability analysis, which enables checking all the reachable states against user-provided specifications. To this end, we extend the state of the art in reachability analysis for hybrid (mixed discrete and continuous) dynamics subject to discrete-time input trajectories. In particular, we present a novel and scalable guard intersection approach to reliably compute the complex behavior caused by contacts. We model robots subject to contacts as hybrid automata in which crucial time delays are included. The usefulness of our approach is demonstrated by verifying safe human-robot interaction in the presence of constrained collisions, which was out of reach for existing methods.

Attention models are typically learned by optimizing one of three standard loss functions that are variously called -- soft attention, hard attention, and latent variable marginal likelihood (LVML) attention. All three paradigms are motivated by the same goal of finding two models -- a `focus' model that `selects' the right \textit{segment} of the input and a `classification' model that processes the selected segment into the target label. However, they differ significantly in the way the selected segments are aggregated, resulting in distinct dynamics and final results. We observe a unique signature of models learned using these paradigms and explain this as a consequence of the evolution of the classification model under gradient descent when the focus model is fixed. We also analyze these paradigms in a simple setting and derive closed-form expressions for the parameter trajectory under gradient flow. With the soft attention loss, the focus model improves quickly at initialization and splutters later on. On the other hand, hard attention loss behaves in the opposite fashion. Based on our observations, we propose a simple hybrid approach that combines the advantages of the different loss functions and demonstrates it on a collection of semi-synthetic and real-world datasets