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Prediction Model of Organic Molecular Absorption Energies based on Deep Learning trained by Chaos-enhanced Accelerated Evolutionary algorithm.

ABSTRACT: As an important physical property of molecules, absorption energy can characterize the electronic property and structural information of molecules. Moreover, the accurate calculation of molecular absorption energies is highly valuable. Present linear and nonlinear methods hold low calculation accuracies due to great errors, especially irregular complicated molecular systems for structures. Thus, developing a prediction model for molecular absorption energies with enhanced accuracy, efficiency, and stability is highly beneficial. By combining deep learning and intelligence algorithms, we propose a prediction model based on the chaos-enhanced accelerated particle swarm optimization algorithm and deep artificial neural network (CAPSO BP DNN) that possesses a seven-layer 8-4-4-4-4-4-1 structure. Eight parameters related to molecular absorption energies are selected as inputs, such as a theoretical calculating value Ec of absorption energy (B3LYP/STO-3G), molecular electron number Ne, oscillator strength Os, number of double bonds Ndb, total number of atoms Na, number of hydrogen atoms Nh, number of carbon atoms Nc, and number of nitrogen atoms NN; and one parameter representing the molecular absorption energy is regarded as the output. A prediction experiment on organic molecular absorption energies indicates that CAPSO BP DNN exhibits a favourable predictive effect, accuracy, and correlation. The tested absolute average relative error, predicted root-mean-square error, and square correlation coefficient are 0.033, 0.0153, and 0.9957, respectively. Relative to other prediction models, the CAPSO BP DNN model exhibits a good comprehensive prediction performance and can provide references for other materials, chemistry and physics fields, such as nonlinear prediction of chemical and physical properties, QSAR/QAPR and chemical information modelling, etc.

SUBMITTER: Li M

PROVIDER: S-EPMC6872818 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature

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Prediction Model of Organic Molecular Absorption Energies based on Deep Learning trained by Chaos-enhanced Accelerated Evolutionary algorithm.

Li Mengshan M Lian Suyun S Wang Fan F Zhou Yanying Y Chen Bingsheng B Guan Lixin L Wu Yan Y

Scientific reports 20191121 1

As an important physical property of molecules, absorption energy can characterize the electronic property and structural information of molecules. Moreover, the accurate calculation of molecular absorption energies is highly valuable. Present linear and nonlinear methods hold low calculation accuracies due to great errors, especially irregular complicated molecular systems for structures. Thus, developing a prediction model for molecular absorption energies with enhanced accuracy, efficiency, a ...[more]

PMID: 31754116

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Project description:PurposePrevious approaches using deep learning (DL) algorithms to classify glaucomatous damage on fundus photographs have been limited by the requirement for human labeling of a reference training set. We propose a new approach using quantitative spectral-domain (SD) OCT data to train a DL algorithm to quantify glaucomatous structural damage on optic disc photographs.DesignCross-sectional study.ParticipantsA total of 32 820 pairs of optic disc photographs and SD OCT retinal nerve fiber layer (RNFL) scans from 2312 eyes of 1198 participants.MethodsThe sample was divided randomly into validation plus training (80%) and test (20%) sets, with randomization performed at the patient level. A DL convolutional neural network was trained to assess optic disc photographs and predict SD OCT average RNFL thickness.Main outcome measuresThe DL algorithm performance was evaluated in the test sample by evaluating correlation and agreement between the predictions and actual SD OCT measurements. We also assessed the ability to discriminate eyes with glaucomatous visual field loss from healthy eyes with area under the receiver operating characteristic (ROC) curves.ResultsThe mean prediction of average RNFL thickness from all 6292 optic disc photographs in the test set was 83.3±14.5 μm, whereas the mean average RNFL thickness from all corresponding SD OCT scans was 82.5±16.8 μm (P = 0.164). There was a very strong correlation between predicted and observed RNFL thickness values (Pearson r = 0.832; R2 = 69.3%; P < 0.001), with mean absolute error of the predictions of 7.39 μm. The area under the ROC curves for discriminating glaucomatous from healthy eyes with the DL predictions and actual SD OCT average RNFL thickness measurements were 0.944 (95% confidence interval [CI], 0.912-0.966) and 0.940 (95% CI, 0.902-0.966), respectively (P = 0.724).ConclusionsWe introduced a novel DL approach to assess fundus photographs and provide quantitative information about the amount of neural damage that can be used to diagnose and stage glaucoma. In addition, training neural networks to predict SD OCT data objectively represents a new approach that overcomes limitations of human labeling and could be useful in other areas of ophthalmology.

Dataset Information

Prediction Model of Organic Molecular Absorption Energies based on Deep Learning trained by Chaos-enhanced Accelerated Evolutionary algorithm.

Publications

Prediction Model of Organic Molecular Absorption Energies based on Deep Learning trained by Chaos-enhanced Accelerated Evolutionary algorithm.

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