MOTIVATION: The correct identification of ligands in crystal structures of protein complexes is the cornerstone of structure-guided drug design. However, cognitive bias can sometimes mislead investigators into modeling fictitious compounds without so...
Online proton range/dose verification based on measurements of proton-induced positron emitters is a promising strategy for quality assurance in proton therapy. Because of the nonlinear correlation between the dose distribution and the activity distr...
PURPOSE/OBJECTIVE(S): Online proton range/dose verification based on measurements of proton-induced positron emitters is a promising strategy for quality assurance in proton therapy. Because of the nonlinear correlation between the dose distribution ...
Bioinspired electronics are rapidly promoting advances in artificial intelligence. Emerging AI applications, e.g., autopilot and robotics, increasingly spur the development of power devices with new forms. Here, we present a strain-controlled power d...
PURPOSE: Imaging of the secondary electron bremsstrahlung (SEB) x rays emitted during particle-ion irradiation is a promising method for beam range estimation. However, the SEB x-ray images are not directly correlated to the dose images. In addition,...
We developed a machine learning framework in order to establish the correlation between dose and activity distributions in proton therapy. A recurrent neural network was used to predict dose distribution in three dimensions based on the information o...
Journal of chemical information and modeling
32966076
Prediction of whether a compound is "aromatic" is at first glance a relatively simple task-does it obey Hückel's rule (planar cyclic π-system with 4n + 2 electrons) or not? However, aromaticity is far from a binary property, and there are distinct va...
Journal of chemical information and modeling
33326247
Atomic charges are critical quantities in molecular mechanics and molecular dynamics, but obtaining these quantities requires heuristic choices based on atom typing or relatively expensive quantum mechanical computations to generate a density to be p...
The journal of physical chemistry letters
33417761
Nonradiative electron-hole recombination constitutes a major route for charge and energy losses in copper zinc tin sulfide (CZTS) solar cells. Using a combination of nonadiabatic (NA) molecular dynamics and deep neural networks (DNN), we demonstrated...
IEEE transactions on neural networks and learning systems
33471770
We present an intensive study on the weight modulation and charge trapping mechanisms of the synaptic transistor based on a pass-transistor concept for the direct voltage output. In this article, the pass-transistor concept for a metal-oxide-semicond...