We extend the Effective Fragment Molecular Orbital (EFMO) method to the frozen domain approach where only the geometry of an active part is optimized, while the many-body polarization effects are considered for the whole system. The new approach efficiently mapped out the entire reaction path of chorismate mutase in less than four days using 80 cores on 20 nodes, where the whole system containi...

The most common explosives can be uniquely identified by measuring the elemental H/N ratio with a precision better than 10%. Monte Carlo simulations were used to design two variants of a new prompt gamma neutron activation instrument that can achieve this precision. The instrument features an intense pulsed neutron generator with precise timing. Measuring the hydrogen peak from the target explo...

This paper considers receding horizon control of finite deterministic systems, which must satisfy a high level, rich specification expressed as a linear temporal logic formula. Under the assumption that timevarying rewards are associated with states of the system and these rewards can be observed in real-time, the control objective is tomaximize the collected rewardwhile satisfying the high lev...

Observational learning algorithm is an ensemble algorithm where each network is initially trained with a bootstrapped data set and virtual data are generated from the ensemble for training. Here we propose a modular OLA approach where the original training set is partitioned into clusters and then each network is instead trained with one of the clusters. Networks are combined with different wei...

IDeF-X HD is a 32-channel analog front-end with self-triggering capability optimized for the readout of [Formula: see text] pixels CdTe or CdZnTe pixelated detectors to build low power micro-gamma camera. has been designed in standard AMS CMOS 0.35[Formula: text][Formula: text]m process technology. Its consumption 800[Formula: text]W per channel. The energy range ASIC can be extended 1.1[Formul...

In this article, we propose a strategy for the design of wireless power transfer system consisting class-E inverter, half-bridge class-DE rectifier, and two coupled coils. The is optimized maximum efficiency. validated via case study, which link to neuroprosthesis was designed. After circuit simulations, prototype realized measured. There good agreement between calculated, simulated measured vo...

This article elaborates on the design and optimization of a specialized flow cell for the measurement of direct conversion of pressure into electrical energy (Electrokinetic Energy Conversion, EKEC) which has been presented in Østedgaard-Munck et al. (2017) [1]. Two main flow cell parameters have been monitored and optimized: A) the hydraulic pressure profile on each side of the membrane introd...

This thesis investigates the generalization problem in artificial neural networks, attacking it from two major approaches: regularization and model selection. On the regularization side, under the framework of Kullback–Leibler divergence for feedforward neural networks, we develop a new formula for the regularization parameter in Gaussian density kernel estimation based on available training da...