scholarly journals A Self-Improving Photosensitizer Discovery System via Bayesian Optimization and Quantum Chemical Calculation

2021 ◽  
Author(s):  
Shidang Xu ◽  
Jiali Li ◽  
Pengfei Cai ◽  
Xiaoli Liu ◽  
Bin Liu ◽  
...  
Keyword(s):  
Artificial Intelligence ◽  
Quantum Chemical ◽  
Prediction Accuracy ◽  
High Performance ◽  
Materials Science ◽  
Bayesian Optimization ◽  
Average Error ◽  
Chemical Calculation ◽  
Discovery System ◽  
Self Learning

Artificial intelligence (AI) based self-learning or self-improving material discovery system is the holy grail of next-generation material discovery and materials science. Herein, we demonstrate how to combine accurate prediction of material performance via quantum chemical calculations and Bayesian optimization-based active learning to realize a self-improving discovery system for high-performance photosensitizers (PS). Through self-improving cycles, such a system can improve the model prediction accuracy (best mean average error of 0.09 eV for singlet-triplet spitting) and high-performance PS search ability, realizing the efficient discovery of PS. From a molecular space with more than 7 million molecules, 5950 potential high-performance PSs were discovered.

scholarly journals A Self-Improving Photosensitizer Discovery System via Bayesian Optimization and Quantum Chemical Calculation

2021 ◽  
Author(s):  
Shidang Xu ◽  
Jiali Li ◽  
Pengfei Cai ◽  
Xiaoli Liu ◽  
Bin Liu ◽  
...  
Keyword(s):  
Artificial Intelligence ◽  
Quantum Chemical ◽  
Prediction Accuracy ◽  
High Performance ◽  
Materials Science ◽  
Bayesian Optimization ◽  
Average Error ◽  
Chemical Calculation ◽  
Discovery System ◽  
Self Learning

Artificial intelligence (AI) based self-learning or self-improving material discovery system is the holy grail of next-generation material discovery and materials science. Herein, we demonstrate how to combine accurate prediction of material performance via quantum chemical calculations and Bayesian optimization-based active learning to realize a self-improving discovery system for high-performance photosensitizers (PS). Through self-improving cycles, such a system can improve the model prediction accuracy (best mean average error of 0.09 eV for singlet-triplet spitting) and high-performance PS search ability, realizing the efficient discovery of PS. From a molecular space with more than 7 million molecules, 5950 potential high-performance PSs were discovered.

Development of high-performance objective lens polepiece for ultrahigh resolution Analytical Electron Microscope

1993 ◽  
Vol 51 ◽  
pp. 254-255
Author(s):  
K. Fukushima ◽  
T. Kaneyama ◽  
F. Hosokawa ◽  
H. Tsuno ◽  
T. Honda ◽  
...  
Keyword(s):  
Electron Microscope ◽  
High Performance ◽  
Open Space ◽  
Materials Science ◽  
Objective Lens ◽  
Ultrahigh Resolution ◽  
Science Field ◽  
Specimen Holder ◽  
Analytical Electron ◽  
Analytical Electron Microscope

Recently, in the materials science field, the ultrahigh resolution analytical electron microscope (UHRAEM) has become a very important instrument to study extremely fine areas of the specimen. The requirements related to the performance of the UHRAEM are becoming gradually severer. Some basic characteristic features required of an objective lens are as follows, and the practical performance of the UHRAEM should be judged by totally evaluating them.1) Ultrahigh resolution to resolve ultrafine structure by atomic-level observation.2) Nanometer probe analysis to analyse the constituent elements in nm-areas of the specimen.3) Better performance of x-ray detection for EDS analysis, that is, higher take-off angle and larger detection solid angle.4) Higher specimen tilting angle to adjust the specimen orientation.To attain these requirements simultaneously, the objective lens polepiece must have smaller spherical and chromatic aberration coefficients and must keep enough open space around the specimen holder in it.

Examination on Permittivity Estimation of Hydrocarbon-based Thermosetting Resin based on Quantum Chemical Calculation

2017 ◽  
Vol 137 (11) ◽  
pp. 626-631 ◽  
Author(s):  
Yuki Fuchi ◽  
Ryota Nakasako ◽  
Masahiro Kozako ◽  
Masayuki Hikita ◽  
Nobuhito Kamei
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Thermosetting Resin

МЕТОДЫ ДОСТИЖЕНИЯ МАКСИМАЛЬНОЙ ЭФФЕКТИВНОСТИ ПЛАТФОРМЫ ПРОТОТИПИРОВАНИЯ ВЫСОКОПРОИЗВОДИТЕЛЬНЫХ СИСТЕМ НА КРИСТАЛЛЕ НА ЗАДАЧАХ ИСКУССТВЕННОГО ИНТЕЛЛЕКТА

2020 ◽  
Vol 96 (3s) ◽  
pp. 585-588
Author(s):  
С.Е. Фролова ◽  
Е.С. Янакова
Keyword(s):  
Neural Network ◽  
Artificial Intelligence ◽  
Computer Vision ◽  
High Performance ◽  
Systems On Chip ◽  
High Performance Systems ◽  
On Chip ◽  
Network Technologies ◽  
Neural Network Technologies

Предлагаются методы построения платформ прототипирования высокопроизводительных систем на кристалле для задач искусственного интеллекта. Изложены требования к платформам подобного класса и принципы изменения проекта СнК для имплементации в прототип. Рассматриваются методы отладки проектов на платформе прототипирования. Приведены результаты работ алгоритмов компьютерного зрения с использованием нейросетевых технологий на FPGA-прототипе семантических ядер ELcore. Methods have been proposed for building prototyping platforms for high-performance systems-on-chip for artificial intelligence tasks. The requirements for platforms of this class and the principles for changing the design of the SoC for implementation in the prototype have been described as well as methods of debugging projects on the prototyping platform. The results of the work of computer vision algorithms using neural network technologies on the FPGA prototype of the ELcore semantic cores have been presented.

Effect of temperature on chiroptical and conformational properties of acyclic ketoses

1980 ◽  
Vol 45 (2) ◽  
pp. 475-481
Author(s):  
Slavomír Bystrický ◽  
Tibor Sticzay ◽  
Igor Tvaroška
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Conformational Mobility ◽  
Effect Of Temperature ◽  
Chemical Calculation ◽  
Cd Spectra ◽  
Conformational Properties ◽  
Temperature Dependences

Conformational mobility of tetruloses, 2-pentuloses, D-3-pentulose and 4-deoxy-L-pentulose was studied by measuring temperature dependences of CD spectra in the region +40°C to -140°C in a methanol-ethanol (1:4) mixture. The changes in spectra reflect the population of rotamers around bonds to the carbonyl chromophore. The most stable conformers were determined by PCILO quantum chemical calculation.

Jahn-Teller Effect in Hexahydroxocuprate(II) Complexes

1995 ◽  
Vol 60 (9) ◽  
pp. 1429-1434
Author(s):  
Martin Breza
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Chemical ◽  
Potential Surface ◽  
Hydroxyl Group ◽  
Chemical Calculation ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Extremal Values ◽  
Jahn Teller Distortion

Using semiempirical CNDO-UHF method the adiabatic potential surface of 2[Cu(OH)6]4- complexes is investigated. The values of vibration and vibronic constants for Eg - (a1g + eg) vibronic interaction attain extremal values for the optimal O-H distance. The Jahn-Teller distortion decreases with increasing O-H distance. The discrepancy between experimentally observed elongated bipyramid of [Cu(OH)6]4- in Ba2[Cu(OH)6] and the compressed one obtained by quantum-chemical calculation is explainable by hydrogen bonding of the axial hydroxyl group.

scholarly journals ARTIFICIAL INTELLIGENCE APPLIED TO ECG IMPROVES HEART FAILURE PREDICTION ACCURACY

2021 ◽  
Vol 77 (18) ◽  
pp. 3045
Author(s):  
Oguz Akbilgic ◽  
Liam Butler ◽  
Ibrahim Karabayir ◽  
Patricia Chang ◽  
Dalane Kitzman ◽  
...  
Keyword(s):  
Artificial Intelligence ◽  
Heart Failure ◽  
Prediction Accuracy ◽  
Failure Prediction
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