Journal of chemical information and modeling
Mar 19, 2019
De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in many application areas, models for molecular design based on neural net...
Journal of the American Chemical Society
Feb 21, 2019
Despite tremendous progress in understanding and engineering enzymes, knowledge of how enzyme structures and their dynamics induce observed catalytic properties is incomplete, and capabilities to engineer enzymes fall far short of industrial needs. H...
Neural networks : the official journal of the International Neural Network Society
Jan 29, 2019
The standard Hopfield model for associative neural networks accounts for biological Hebbian learning and acts as the harmonic oscillator for pattern recognition, however its maximal storage capacity is α∼0.14, far from the theoretical bound for symme...
Computer assisted surgery (Abingdon, England)
Jan 28, 2019
Near infrared spectroscopy is the promising and noninvasive technique that can be used to detect the brain functional activation by monitoring the concentration alternations in the haemodynamic concentration. The acquired NIRS signals are commonly co...
Clinical neurophysiology : official journal of the International Federation of Clinical Neurophysiology
Dec 16, 2018
OBJECTIVE: To accurately deliver a source-estimated neurofeedback (NF) signal developed on a 128-sensors EEG system on a reduced 32-sensors EEG system.
Quality assessment is essential for the computational prediction and design of RNA tertiary structures. To date, several knowledge-based statistical potentials have been proposed and proved to be effective in identifying native and near-native RNA st...
PURPOSE: We determine an optimal injection pattern for anti-vascular endothelial growth factor (VEGF) and for the combination of anti-VEGF and unlicensed dendritic cells.
A method to speed up [Formula: see text] simulations of single photon emission computed tomography (SPECT) imaging is proposed. It uses an artificial neural network (ANN) to learn the angular response function (ARF) of a collimator-detector system. T...
Journal of chemical information and modeling
Sep 7, 2018
Zeolites are important materials for research and industrial applications. Mesopores are often introduced by desilication but other properties are also affected, making its optimization difficult. In this work, we demonstrate that Perturbation Theory...
The purpose of this study is to investigate the potential of k-means clustering to efficiently reduce the variety of materials needed in Monte Carlo (MC) dose calculation. A numerical phantom with 31 human tissues surrounded by water is created. K-me...
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