We develop adaptive discretization algorithms for locally optimal experimental design of nonlinear prediction models. With these algorithms, we refine and improve a pertinent state-of-the-art algorithm in various respects. We establish novel termination, convergence, and convergence rate results for the proposed algorithms. In particular, we prove a sublinear convergence rate result under very general assumptions on the design criterion and, most notably, a linear convergence result under the additional assumption that the design criterion is strongly convex and the design space is finite. Additionally, we prove the finite termination at approximately optimal designs, including upper bounds on the number of iterations until termination. And finally, we illustrate the practical use of the proposed algorithms by means of two application examples from chemical engineering: one with a stationary model and one with a dynamic model.
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Predicting quantum operator matrices such as Hamiltonian, overlap, and density matrices in the density functional theory (DFT) framework is crucial for understanding material properties. Current methods often focus on individual operators and struggle with efficiency and scalability for large systems. Here we introduce a novel deep learning model, SLEM (strictly localized equivariant message-passing) for predicting multiple quantum operators, that achieves state-of-the-art accuracy while dramatically improving computational efficiency. SLEM's key innovation is its strict locality-based design, constructing local, equivariant representations for quantum tensors while preserving physical symmetries. This enables complex many-body dependence without expanding the effective receptive field, leading to superior data efficiency and transferability. Using an innovative SO(2) convolution technique, SLEM reduces the computational complexity of high-order tensor products and is therefore capable of handling systems requiring the $f$ and $g$ orbitals in their basis sets. We demonstrate SLEM's capabilities across diverse 2D and 3D materials, achieving high accuracy even with limited training data. SLEM's design facilitates efficient parallelization, potentially extending DFT simulations to systems with device-level sizes, opening new possibilities for large-scale quantum simulations and high-throughput materials discovery.
This study proposes a unified theory and statistical learning approach for traffic conflict detection, addressing the long-existing call for a consistent and comprehensive methodology to evaluate the collision risk emerged in road user interactions. The proposed theory assumes a context-dependent probabilistic collision risk and frames conflict detection as estimating the risk by statistical learning from observed proximities and contextual variables. Three primary tasks are integrated: representing interaction context from selected observables, inferring proximity distributions in different contexts, and applying extreme value theory to relate conflict intensity with conflict probability. As a result, this methodology is adaptable to various road users and interaction scenarios, enhancing its applicability without the need for pre-labelled conflict data. Demonstration experiments are executed using real-world trajectory data, with the unified metric trained on lane-changing interactions on German highways and applied to near-crash events from the 100-Car Naturalistic Driving Study in the U.S. The experiments demonstrate the methodology's ability to provide effective collision warnings, generalise across different datasets and traffic environments, cover a broad range of conflicts, and deliver a long-tailed distribution of conflict intensity. This study contributes to traffic safety by offering a consistent and explainable methodology for conflict detection applicable across various scenarios. Its societal implications include enhanced safety evaluations of traffic infrastructures, more effective collision warning systems for autonomous and driving assistance systems, and a deeper understanding of road user behaviour in different traffic conditions, contributing to a potential reduction in accident rates and improving overall traffic safety.
Robust optimisation is a well-established framework for optimising functions in the presence of uncertainty. The inherent goal of this problem is to identify a collection of inputs whose outputs are both desirable for the decision maker, whilst also being robust to the underlying uncertainties in the problem. In this work, we study the multi-objective case of this problem. We identify that the majority of all robust multi-objective algorithms rely on two key operations: robustification and scalarisation. Robustification refers to the strategy that is used to account for the uncertainty in the problem. Scalarisation refers to the procedure that is used to encode the relative importance of each objective to a scalar-valued reward. As these operations are not necessarily commutative, the order that they are performed in has an impact on the resulting solutions that are identified and the final decisions that are made. The purpose of this work is to give a thorough exposition on the effects of these different orderings and in particular highlight when one should opt for one ordering over the other. As part of our analysis, we showcase how many existing risk concepts can be integrated into the specification and solution of a robust multi-objective optimisation problem. Besides this, we also demonstrate how one can principally define the notion of a robust Pareto front and a robust performance metric based on our ``robustify and scalarise'' methodology. To illustrate the efficacy of these new ideas, we present two insightful case studies which are based on real-world data sets.
We develop a nonparametric test for deciding whether volatility of an asset follows a standard semimartingale process, with paths of finite quadratic variation, or a rough process with paths of infinite quadratic variation. The test utilizes the fact that volatility is rough if and only if volatility increments are negatively autocorrelated at high frequencies. It is based on the sample autocovariance of increments of spot volatility estimates computed from high-frequency asset return data. By showing a feasible CLT for this statistic under the null hypothesis of semimartingale volatility paths, we construct a test with fixed asymptotic size and an asymptotic power equal to one. The test is derived under very general conditions for the data-generating process. In particular, it is robust to jumps with arbitrary activity and to the presence of market microstructure noise. In an application of the test to SPY high-frequency data, we find evidence for rough volatility.
We construct product formulas of orders 3 to 6 approximating the exponential of a commutator of two arbitrary operators in terms of the exponentials of the operators involved. The new schemes require a reduced number of exponentials and thus provide more efficient approximations than other previously published alternatives, whereas they can be still used as a starting methods of recursive procedures to increase the order of approximation.
We investigate the strong convergence properties of a proximal-gradient inertial algorithm with two Tikhonov regularization terms in connection to the minimization problem of the sum of a convex lower semi-continuous function $f$ and a smooth convex function $g$. For the appropriate setting of the parameters we provide strong convergence of the generated sequence $(x_k)$ to the minimum norm minimizer of our objective function $f+g$. Further, we obtain fast convergence to zero of the objective function values in a generated sequence but also for the discrete velocity and the sub-gradient of the objective function. We also show that for another settings of the parameters the optimal rate of order $\mathcal{O}(k^{-2})$ for the potential energy $(f+g)(x_k)-\min(f+g)$ can be obtained.
This work explores the representation of univariate and multivariate functions as matrix product states (MPS), also known as quantized tensor-trains (QTT). It proposes an algorithm that employs iterative Chebyshev expansions and Clenshaw evaluations to represent analytic and highly differentiable functions as MPS Chebyshev interpolants. It demonstrates rapid convergence for highly-differentiable functions, aligning with theoretical predictions, and generalizes efficiently to multidimensional scenarios. The performance of the algorithm is compared with that of tensor cross-interpolation (TCI) and multiscale interpolative constructions through a comprehensive comparative study. When function evaluation is inexpensive or when the function is not analytical, TCI is generally more efficient for function loading. However, the proposed method shows competitive performance, outperforming TCI in certain multivariate scenarios. Moreover, it shows advantageous scaling rates and generalizes to a wider range of tasks by providing a framework for function composition in MPS, which is useful for non-linear problems and many-body statistical physics.
Happ and Greven (2018) developed a methodology for principal components analysis of multivariate functional data for data observed on different dimensional domains. Their approach relies on an estimation of univariate functional principal components for each univariate functional feature. In this paper, we present extensive simulations to investigate choosing the number of principal components to retain. We show empirically that the conventional approach of using a percentage of variance explained threshold for each univariate functional feature may be unreliable when aiming to explain an overall percentage of variance in the multivariate functional data, and thus we advise practitioners to be careful when using it.
Computing cross-partial derivatives using fewer model runs is relevant in modeling, such as stochastic approximation, derivative-based ANOVA, exploring complex models, and active subspaces. This paper introduces surrogates of all the cross-partial derivatives of functions by evaluating such functions at $N$ randomized points and using a set of $L$ constraints. Randomized points rely on independent, central, and symmetric variables. The associated estimators, based on $NL$ model runs, reach the optimal rates of convergence (i.e., $\mathcal{O}(N^{-1})$), and the biases of our approximations do not suffer from the curse of dimensionality for a wide class of functions. Such results are used for i) computing the main and upper-bounds of sensitivity indices, and ii) deriving emulators of simulators or surrogates of functions thanks to the derivative-based ANOVA. Simulations are presented to show the accuracy of our emulators and estimators of sensitivity indices. The plug-in estimates of indices using the U-statistics of one sample are numerically much stable.
Graph-centric artificial intelligence (graph AI) has achieved remarkable success in modeling interacting systems prevalent in nature, from dynamical systems in biology to particle physics. The increasing heterogeneity of data calls for graph neural architectures that can combine multiple inductive biases. However, combining data from various sources is challenging because appropriate inductive bias may vary by data modality. Multimodal learning methods fuse multiple data modalities while leveraging cross-modal dependencies to address this challenge. Here, we survey 140 studies in graph-centric AI and realize that diverse data types are increasingly brought together using graphs and fed into sophisticated multimodal models. These models stratify into image-, language-, and knowledge-grounded multimodal learning. We put forward an algorithmic blueprint for multimodal graph learning based on this categorization. The blueprint serves as a way to group state-of-the-art architectures that treat multimodal data by choosing appropriately four different components. This effort can pave the way for standardizing the design of sophisticated multimodal architectures for highly complex real-world problems.
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