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131.
Joan E. Haysom Omid Jafarieh Hanan Anis Karin Hinzer David Wright 《Progress in Photovoltaics: Research and Applications》2015,23(11):1678-1686
Price declines and volume growth of concentrated photovoltaic (CPV) systems are analysed using the learning curve methodology and compared with other forms of solar electricity generation. Logarithmic regression analysis determines a learning rate of 18% for CPV systems with 90% confidence of that rate being between 14 and 22%, which is higher than the learning rates of other solar generation systems (11% for CSP and 12 to 14% for PV). Current CPV system prices are competitive with PV and CSP, which, when combined with the higher learning rate, indicates that CPV is likely to further improve its marketability. A target price of 1 $/W in 2020 could be achieved with a compound growth rate of 67% for the total deployed volume between 2014 and 2020, which would realize a cumulative deployed volume of 7900 MW. Other projections of deployment volumes from commercial sources are converted using the learning rate into future price scenarios, resulting in predicted prices in the range of 1.1 to 1.3 $/W in 2020. © 2014 The Authors. Progress in Photovoltaics: Research and Applications published by John Wiley & Sons Ltd. 相似文献
132.
Xin Li Dr. Shuo-Qing Zhang Li-Cheng Xu Prof. Dr. Xin Hong 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(32):13355-13361
Radical C−H bond functionalization provides a versatile approach for elaborating heterocyclic compounds. The synthetic design of this transformation relies heavily on the knowledge of regioselectivity, while a quantified and efficient regioselectivity prediction approach is still elusive. Herein, we report the feasibility of using a machine learning model to predict the transition state barrier from the computed properties of isolated reactants. This enables rapid and reliable regioselectivity prediction for radical C−H bond functionalization of heterocycles. The Random Forest model with physical organic features achieved 94.2 % site accuracy and 89.9 % selectivity accuracy in the out-of-sample test set. The prediction performance was further validated by comparing the machine learning results with additional substituents, heteroarene scaffolds and experimental observations. This work revealed that the combination of mechanism-based computational statistics and machine learning model can serve as a useful strategy for selectivity prediction of organic transformations. 相似文献
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134.
Amauri Duarte da Silva Gabriela Bitencourt-Ferreira Walter Filgueira de Azevedo Jr 《Journal of computational chemistry》2020,41(1):69-73
Evaluation of ligand-binding affinity using the atomic coordinates of a protein-ligand complex is a challenge from the computational point of view. The availability of crystallographic structures of complexes with binding affinity data opens the possibility to create machine-learning models targeted to a specific protein system. Here, we describe a new methodology that combines a mass-spring system approach with supervised machine-learning techniques to predict the binding affinity of protein-ligand complexes. The combination of these techniques allows exploring the scoring function space, generating a model targeted to a protein system of interest. The new model shows superior predictive performance when compared with classical scoring functions implemented in the programs Molegro Virtual Docker, AutoDock4, and AutoDock Vina. We implemented this methodology in a new program named Taba. Taba is implemented in Python and available to download under the GNU license at https://github.com/azevedolab/taba . © 2019 Wiley Periodicals, Inc. 相似文献
135.
针对学生在有机化学波谱学学习过程中枯燥、难以形象化的具体情况,介绍一个利用有机波谱在线学习的网站进行游戏化课堂教学的学习活动,以期提升学生在该课程学习中的积极性及学习效果。该教学活动的实施分为课堂和课后进行,主要依托iSpec网站游戏竞赛的答题模式,结合教师课堂教学及学生自主学习,进行相关知识技能的教授,最终提升学生的学习效率与效果。 相似文献
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137.
Compound annotation using MS/MS data is the major bottleneck in interpretation of mass spectrometry data during non-targeted screening and suspect screening exposomics studies. Apart from compound identification using available databases or mass spectral libraries, the true challenge comes when completely new compounds have to be identified. Along with recent advances in MS instrumentation that set grounds to a new revolutionary age in environmental exposomics, a multitude of cheminformatics annotation approaches has been developed. Herein, we review the basic principles of the cutting-edge cheminformatics MS-based approaches employed in eco-exposome annotation.We give a solid background discussing the eco-exposome concept in relation to the advances in MS instrumentation, and define the three crucial cheminformatics tasks used in the eco-exposome annotation: molecular formula assignment, compound prioritization and compound annotation. The basic principles of compound annotation are discussed, which are based on three approaches of utilizing structural information inherent to MS data. These involve direct, indirect and joint annotation approaches. We assess their performance through the ability to annotate eco-exposome constituents. We discuss future perspectives and give directions to new annotation strategies and performance evaluation protocols aiming to solve current issues hampering the incorporation of cheminformatics annotation approaches in regular eco-exposome annotation workflows. 相似文献
138.
Xiaobo Qu Yihui Huang Hengfa Lu Tianyu Qiu Di Guo Tatiana Agback Vladislav Orekhov Zhong Chen 《Angewandte Chemie (International ed. in English)》2020,59(26):10297-10300
Nuclear magnetic resonance (NMR) spectroscopy serves as an indispensable tool in chemistry and biology but often suffers from long experimental times. We present a proof‐of‐concept of the application of deep learning and neural networks for high‐quality, reliable, and very fast NMR spectra reconstruction from limited experimental data. We show that the neural network training can be achieved using solely synthetic NMR signals, which lifts the prohibiting demand for a large volume of realistic training data usually required for a deep learning approach. 相似文献
139.
In patients with depression, the use of 5-HT reuptake inhibitors can improve the condition. Machine learning methods can be used in ligand-based activity prediction processes. In order to predict SERT inhibitors, the SERT inhibitor data from the ChEMBL database was screened and pre-processed. Then 4 machine learning methods (LR, SVM, RF, and KNN) and 4 molecular fingerprints (CDK, Graph, MACCS, and PubChem) were used to build 16 prediction models. The top 5 models of accuracy (Q) in the cross-validation of training set were used to build three different ensemble learning models. In the test1 set, the VOT_CLF3 model had the largest SP (0.871), Q (0.869), AUC (0.919), and MCC (0.728). In the unbalanced test2 set, VOT_CLF3 had the largest SE (0.857), SP (0.867), Q (0.865) and MCC (0.639). VOT_CLF3 was recommended for the virtual screening process of SERT inhibitors. In addition, 12 molecular structural alerts that frequently appear in SERT inhibitors were found (P < 0.05), which provided important reference value for the design work of SERT inhibitors. 相似文献
140.
Takao Tsuneda 《Chemical record (New York, N.Y.)》2020,20(7):618-639
The development of density functional theory (DFT) functionals and physical corrections are reviewed focusing on the physical meanings and the semiempirical parameters from the viewpoint of data science. This review shows that DFT exchange‐correlation functionals have been developed under many strict physical conditions with minimizing the number of the semiempirical parameters, except for some recent functionals. Major physical corrections for exchange‐correlation function‐ als are also shown to have clear physical meanings independent of the functionals, though they inevitably require minimum semiempirical parameters dependent on the functionals combined. We, therefore, interpret that DFT functionals with physical corrections are the most sophisticated target functions that are physically legitimated, even from the viewpoint of data science. 相似文献