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We extend Newton and Lagrange interpolation to arbitrary dimensions. The core contribution that enables this is a generalized notion of non-tensorial unisolvent nodes, i.e., nodes on which the multivariate polynomial interpolant of a function is unique. By validation, we reach the optimal exponential Trefethen rates for a class of analytic functions, we term Trefethen functions. The number of interpolation nodes required for computing the optimal interpolant depends sub-exponentially on the dimension, hence resisting the curse of dimensionality. Based on these results, we propose an algorithm to efficiently and numerically stably solve arbitrary-dimensional interpolation problems, with at most quadratic runtime and linear memory requirement.

Markov processes serve as foundational models in many scientific disciplines, such as molecular dynamics, and their simulation forms a common basis for analysis. While simulations produce useful trajectories, obtaining macroscopic information directly from microstate data presents significant challenges. This paper addresses this gap by introducing the concept of membership functions being the macrostates themselves. We derive equations for the holding times of these macrostates and demonstrate their consistency with the classical definition. Furthermore, we discuss the application of the ISOKANN method for learning these quantities from simulation data. In addition, we present a novel method for extracting transition paths based on the ISOKANN results and demonstrate its efficacy by applying it to simulations of the mu-opioid receptor. With this approach we provide a new perspective on analyzing the macroscopic behaviour of Markov systems.

The increasing growth of data volume, and the consequent explosion in demand for computational power, are affecting scientific computing, as shown by the rise of extreme data scientific workflows. As the need for computing power increases, quantum computing has been proposed as a way to deliver it. It may provide significant theoretical speedups for many scientific applications (i.e., molecular dynamics, quantum chemistry, combinatorial optimization, and machine learning). Therefore, integrating quantum computers into the computing continuum constitutes a promising way to speed up scientific computation. However, the scientific computing community still lacks the necessary tools and expertise to fully harness the power of quantum computers in the execution of complex applications such as scientific workflows. In this work, we describe the main characteristics of quantum computing and its main benefits for scientific applications, then we formalize hybrid quantum-classic workflows, explore how to identify quantum components and map them onto resources. We demonstrate concepts on a real use case and define a software architecture for a hybrid workflow management system.

A central component of rational behavior is logical inference: the process of determining which conclusions follow from a set of premises. Psychologists have documented several ways in which humans' inferences deviate from the rules of logic. Do language models, which are trained on text generated by humans, replicate such human biases, or are they able to overcome them? Focusing on the case of syllogisms -- inferences from two simple premises -- we show that, within the PaLM2 family of transformer language models, larger models are more logical than smaller ones, and also more logical than humans. At the same time, even the largest models make systematic errors, some of which mirror human reasoning biases: they show sensitivity to the (irrelevant) ordering of the variables in the syllogism, and draw confident but incorrect inferences from particular syllogisms (syllogistic fallacies). Overall, we find that language models often mimic the human biases included in their training data, but are able to overcome them in some cases.

Modeling the kinematics and dynamics of robotics systems with suspended loads using dual quaternions has not been explored so far. This paper introduces a new innovative control strategy using dual quaternions for UAVs with cable-suspended loads, focusing on the sling load lifting and tracking problems. By utilizing the mathematical efficiency and compactness of dual quaternions, a unified representation of the UAV and its suspended load's dynamics and kinematics is achieved, facilitating the realization of load lifting and trajectory tracking. The simulation results have tested the proposed strategy's accuracy, efficiency, and robustness. This study makes a substantial contribution to present this novel control strategy that harnesses the benefits of dual quaternions for cargo UAVs. Our work also holds promise for inspiring future innovations in under-actuated systems control using dual quaternions.

Understanding the transition events between metastable states in complex systems is an important subject in the fields of computational physics, chemistry and biology. The transition pathway plays an important role in characterizing the mechanism underlying the transition, for example, in the study of conformational changes of bio-molecules. In fact, computing the transition pathway is a challenging task for complex and high-dimensional systems. In this work, we formulate the path-finding task as a cost minimization problem over a particular path space. The cost function is adapted from the Freidlin-Wentzell action functional so that it is able to deal with rough potential landscapes. The path-finding problem is then solved using a actor-critic method based on the deep deterministic policy gradient algorithm (DDPG). The method incorporates the potential force of the system in the policy for generating episodes and combines physical properties of the system with the learning process for molecular systems. The exploitation and exploration nature of reinforcement learning enables the method to efficiently sample the transition events and compute the globally optimal transition pathway. We illustrate the effectiveness of the proposed method using three benchmark systems including an extended Mueller system and the Lennard-Jones system of seven particles.

Multi-vector retrieval models such as ColBERT [Khattab and Zaharia, 2020] allow token-level interactions between queries and documents, and hence achieve state of the art on many information retrieval benchmarks. However, their non-linear scoring function cannot be scaled to millions of documents, necessitating a three-stage process for inference: retrieving initial candidates via token retrieval, accessing all token vectors, and scoring the initial candidate documents. The non-linear scoring function is applied over all token vectors of each candidate document, making the inference process complicated and slow. In this paper, we aim to simplify the multi-vector retrieval by rethinking the role of token retrieval. We present XTR, ConteXtualized Token Retriever, which introduces a simple, yet novel, objective function that encourages the model to retrieve the most important document tokens first. The improvement to token retrieval allows XTR to rank candidates only using the retrieved tokens rather than all tokens in the document, and enables a newly designed scoring stage that is two-to-three orders of magnitude cheaper than that of ColBERT. On the popular BEIR benchmark, XTR advances the state-of-the-art by 2.8 nDCG@10 without any distillation. Detailed analysis confirms our decision to revisit the token retrieval stage, as XTR demonstrates much better recall of the token retrieval stage compared to ColBERT.

The optimal branch number of MDS matrices makes them a preferred choice for designing diffusion layers in many block ciphers and hash functions. Consequently, various methods have been proposed for designing MDS matrices, including search and direct methods. While exhaustive search is suitable for small order MDS matrices, direct constructions are preferred for larger orders due to the vast search space involved. In the literature, there has been extensive research on the direct construction of MDS matrices using both recursive and nonrecursive methods. On the other hand, in lightweight cryptography, Near-MDS (NMDS) matrices with sub-optimal branch numbers offer a better balance between security and efficiency as a diffusion layer compared to MDS matrices. However, no direct construction method is available in the literature for constructing recursive NMDS matrices. This paper introduces some direct constructions of NMDS matrices in both nonrecursive and recursive settings. Additionally, it presents some direct constructions of nonrecursive MDS matrices from the generalized Vandermonde matrices. We propose a method for constructing involutory MDS and NMDS matrices using generalized Vandermonde matrices. Furthermore, we prove some folklore results that are used in the literature related to the NMDS code.

We consider a situation that multiple monitoring applications (each with a different sensor-monitor pair) compete for a common service resource such as a communication link. Each sensor reports the latest state of its own time-varying information source to its corresponding monitor, incurring queueing and processing delays at the shared resource. The primary performance metric of interest is the age of information (AoI) of each sensor-monitor pair, which is defined as the elapsed time from the generation of the information currently displayed on the monitor. Although the multi-source first-come first-served (FCFS) M/GI/1 queue is one of the most fundamental model to describe such competing sensors, its exact analysis has been an open problem for years. In this paper, we show that the Laplace-Stieltjes transform (LST) of the stationary distribution of the AoI in this model, as well as the mean AoI, is given by a simple explicit formula, utilizing the double Laplace transform of the transient workload in the M/GI/1 queue.

We investigate the role of uncertainty in decision-making problems with natural language as input. For such tasks, using Large Language Models as agents has become the norm. However, none of the recent approaches employ any additional phase for estimating the uncertainty the agent has about the world during the decision-making task. We focus on a fundamental decision-making framework with natural language as input, which is the one of contextual bandits, where the context information consists of text. As a representative of the approaches with no uncertainty estimation, we consider an LLM bandit with a greedy policy, which picks the action corresponding to the largest predicted reward. We compare this baseline to LLM bandits that make active use of uncertainty estimation by integrating the uncertainty in a Thompson Sampling policy. We employ different techniques for uncertainty estimation, such as Laplace Approximation, Dropout, and Epinets. We empirically show on real-world data that the greedy policy performs worse than the Thompson Sampling policies. These findings suggest that, while overlooked in the LLM literature, uncertainty plays a fundamental role in bandit tasks with LLMs.