scholarly journals 3D Computer Vision Models Predict DFT-Level HOMO-LUMO Gap Energies from Force-Field-Optimized Geometries

Author(s):  
Michael R. Maser ◽  
Sarah E. Reisman
2021 ◽  
Vol 13 (8) ◽  
pp. 1537
Author(s):  
Antonio Adán ◽  
Víctor Pérez ◽  
José-Luis Vivancos ◽  
Carolina Aparicio-Fernández ◽  
Samuel A. Prieto

The energy monitoring of heritage buildings has, to date, been governed by methodologies and standards that have been defined in terms of sensors that record scalar magnitudes and that are placed in specific positions in the scene, thus recording only some of the values sampled in that space. In this paper, however, we present an alternative to the aforementioned technologies in the form of new sensors based on 3D computer vision that are able to record dense thermal information in a three-dimensional space. These thermal computer vision-based technologies (3D-TCV) entail a revision and updating of the current building energy monitoring methodologies. This paper provides a detailed definition of the most significant aspects of this new extended methodology and presents a case study showing the potential of 3D-TCV techniques and how they may complement current techniques. The results obtained lead us to believe that 3D computer vision can provide the field of building monitoring with a decisive boost, particularly in the case of heritage buildings.


Author(s):  
Ali Khaloo ◽  
David Lattanzi ◽  
Adam Jachimowicz ◽  
Charles Devaney

Author(s):  
Soumi Dhar ◽  
Shyamosree Pal

Surface Reconstruction is the most potent aspect of 3D computer vision. It allows recapturing or imitating of the shape of real objects. It also provides sufficient knowledge regarding the mathematical foundation for rendering applications which are widely used for analyzing medical volume data, modeling, 3D interior designing, architectural designing. In our paper, we have mentioned various algorithms and approaches for surface reconstruction and their applications. Moreover, we have tried to emphasize the necessity of surface reconstruction for solving image analysis related problem.


2019 ◽  
Vol 32 (2) ◽  
pp. 401-407
Author(s):  
M. Dinesh Kumar ◽  
P. Rajesh ◽  
R. Priya Dharsini ◽  
M. Ezhil Inban

The quantum chemical calculations of organic compounds viz. (E)-1-(2,6-bis(4-chlorophenyl)-3-ethylpiperidine-4-ylidene)-2-phenyl-hydrazine (3ECl), (E)-1-(2,6-bis(4-chlorophenyl)-3-methylpiperidine-4-ylidene)-2-phenylhydrazine (3MCl) and (E)-1-(2,6-bis(4-chloro-phenyl)-3,5-dimethylpiperidine-4-ylidene)-2-phenylhydrazine (3,5-DMCl) have been performed by density functional theory (DFT) using B3LYP method with 6-311G (d,p) basis set. The electronic properties such as Frontier orbital and band gap energies have been calculated using DFT. Global reactivity descriptor has been computed to predict chemical stability and reactivity of the molecule. The chemical reactivity sites of compounds were predicted by mapping molecular electrostatic potential (MEP) surface over optimized geometries and comparing these with MEP map generated over crystal structures. The charge distribution of molecules predict by using Mulliken atomic charges. The non-linear optical property was predicted and interpreted the dipole moment (μ), polarizability (α) and hyperpolarizability (β) by using density functional theory.


2019 ◽  
Vol 97 (Supplement_3) ◽  
pp. 475-476
Author(s):  
Arthur Francisco Araujo Fernandes ◽  
João R R Dorea ◽  
Robert Fitzgerald ◽  
William O Herring

Abstract Computer vision systems (CVS) have many applications in livestock, for example, they allow measuring traits of interest without the need for directly handling the animals, avoiding unnecessary animal stress. The objective in the current study was to devise an automated CVS for extraction of variables as body measurements and shape descriptors in pigs using depth images. These features were then tested as potential predictors of live body weight (BW) using a 5-fold cross validation (CV) with different modeling approaches: traditional multiple linear regression (LR), partial least squares (PLS), elastic networks (EL), and artificial neural networks (ANN). The devised CVS could analyze and extract features from a video fed at a rate of 12 frames per second. This resulted in a dataset with more than 32 thousand frames from 655 pigs. However, only the 580 pigs with more than 5 frames recorded were used for the development of the predictive models. From the body measures extracted from the images, body volume, area and length presented the highest correlations with BW, while widths and heights were highly correlated with each other (Figure 1). The results of the CV of the models developed for predictions of BW using a selected set of the more significant variables presented mean absolute errors (MAE) of 3.92, 3.78, 3.72, and 2.57 for PLS, LR, EN, and ANN respectively (Table 1). In conclusion, the CVS developed can automatically extract relevant variables from 3D images and a fully connected ANN with 6 hidden layers presented the overall best predictive results for BW.


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