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MAP is the problem of finding a most probable instantiation of a set of nvariables in a Bayesian network, given some evidence. MAP appears to be a significantly harder problem than the related problems of computing the probability of…
Combinatorial optimization is considered a promising class of problems in which quantum computers can show significant advantages. However, problems of practical relevance typically have more variables than current or foreseeable quantum…
We introduce machine-learned potentials for Ag-Pd to describe the energy of alloy configurations over a wide range of compositions. We compare two different approaches. Moment tensor potentials (MTP) are polynomial-like functions of…
In this paper, partition-based distributed state estimation of general linear systems is considered. A distributed moving horizon state estimation scheme is developed via decomposing the entire system model into subsystem models and…
Mobile-edge computing (MEC) and wireless power transfer (WPT) have been recognized as promising techniques in the Internet of Things (IoT) era to provide massive low-power wireless devices with enhanced computation capability and…
Soil moisture estimation is an important task to enable precision agriculture in creating optimal plans for irrigation, fertilization, and harvest. It is common to utilize statistical and machine learning models to estimate soil moisture…
This document is one of the deliverable reports created for the ESCAPE project. ESCAPE stands for Energy-efficient Scalable Algorithms for Weather Prediction at Exascale. The project develops world-class, extreme-scale computing…
Variational Quantum Eigensolver (VQE) faces significant challenges due to hardware noise and the presence of barren plateaus and local traps in the optimization landscape. To mitigate the detrimental effects of these issues, we introduce a…
The energy transition is driving rapid growth in renewable energy generation, creating the need to balance energy supply and demand with energy price awareness. One such approach for manufacturers to balance their energy demand with…
The employment of unmanned aerial vehicles (UAVs) in the lowaltitude economy necessitates precise and real-time radio maps for reliable communication and safe navigation. However, constructing such maps is hindered by the infeasibility of…
This paper investigates an uplink non-orthogonal multiple access (NOMA)-based mobile-edge computing (MEC) network. Our objective is to minimize the total energy consumption of all users including transmission energy and local computation…
A specialized algorithm for quadratic optimization (QO, or, formerly, QP) with disjoint linear constraints is presented. In the considered class of problems, a subset of variables are subject to linear equality constraints, while variables…
We describe the remapped particle-mesh method, a new mass-conserving method for solving the density equation which is suitable for combining with semi-Lagrangian methods for compressible flow applied to numerical weather prediction. In…
Probabilistic reasoning systems combine different probabilistic rules and probabilistic facts to arrive at the desired probability values of consequences. In this paper we describe the MESA-algorithm (Maximum Entropy by Simulated Annealing)…
Conical intersections serve as critical gateways in photochemical reactions, enabling rapid nonradiative transitions between potential energy surfaces that underpin fundamental processes such as photosynthesis or vision. Their calculation…
Disordered molecular systems such as amorphous catalysts, organic thin films, electrolyte solutions, and water are at the cutting edge of computational exploration today. Traditional simulations of such systems at length-scales relevant to…
Here we propose the Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE) method, a new iterative scheme that uses the deep learning framework of variational autoencoders to enhance sampling in molecular simulations. RAVE…
The qubit mapping problem (QMP) focuses on the mapping and routing of qubits in quantum circuits so that the strict connectivity constraints imposed by near-term quantum hardware are satisfied. QMP is a pivotal task for quantum circuit…
This paper proposes a way to combine the Mesh Adaptive Direct Search (MADS) algorithm with the Cross-Entropy (CE) method for non smooth constrained optimization. The CE method is used as a Search step by the MADS algorithm. The result of…
Simulation is a powerful tool to study the behavior of physical, environmental, and social systems under different conditions. Evacuation simulation can be used to estimate the required time for people to exit a building or evacuate…