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Evolutionary design of molecules based on deep learning and a genetic algorithm.

ABSTRACT: Evolutionary design has gained significant attention as a useful tool to accelerate the design process by automatically modifying molecular structures to obtain molecules with the target properties. However, its methodology presents a practical challenge-devising a way in which to rapidly evolve molecules while maintaining their chemical validity. In this study, we address this limitation by developing an evolutionary design method. The method employs deep learning models to extract the inherent knowledge from a database of materials and is used to effectively guide the evolutionary design. In the proposed method, the Morgan fingerprint vectors of seed molecules are evolved using the techniques of mutation and crossover within the genetic algorithm. Then, a recurrent neural network is used to reconstruct the final fingerprints into actual molecular structures while maintaining their chemical validity. The use of deep neural network models to predict the properties of these molecules enabled more versatile and efficient molecular evaluations to be conducted by using the proposed method repeatedly. Four design tasks were performed to modify the light-absorbing wavelengths of organic molecules from the PubChem library.

SUBMITTER: Kwon Y

PROVIDER: S-EPMC8397714 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature

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Evolutionary design of molecules based on deep learning and a genetic algorithm.

Kwon Youngchun Y Kang Seokho S Choi Youn-Suk YS Kim Inkoo I

Scientific reports 20210827 1

Evolutionary design has gained significant attention as a useful tool to accelerate the design process by automatically modifying molecular structures to obtain molecules with the target properties. However, its methodology presents a practical challenge-devising a way in which to rapidly evolve molecules while maintaining their chemical validity. In this study, we address this limitation by developing an evolutionary design method. The method employs deep learning models to extract the inherent ...[more]

PMID: 34453086

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Project description:A novel coronavirus (COVID-19) has globally attracted attention as a severe respiratory condition. The epidemic has been first tracked in Wuhan, China, and has progressively been expanded in the entire world. The growing expansion of COVID-19 around the globe has made X-ray images crucial for accelerated diagnostics. Therefore, an effective computerized system must be established as a matter of urgency, to facilitate health care professionals in recognizing X-ray images from COVID-19 patients. In this work, we design a novel artificial intelligent-based automated X-ray image analysis framework based on an ensemble of deep optimized convolutional neural networks (CNNs) in order to distinguish coronavirus patients from non-patients. By developing a modified version of gaining-sharing knowledge (GSK) optimization algorithm using the Opposition-based learning (OBL) and Cauchy mutation operators, the architectures of the deployed deep CNNs are optimized automatically without performing the general trial and error procedures. After obtaining the optimized CNNs, it is also very critical to identify how to decrease the number of ensemble deep CNN classifiers to ensure the classification effectiveness. To this end, a selective ensemble approach is proposed for COVID-19 X-ray based image classification using a deep Q network that combines reinforcement learning (RL) with the optimized CNNs. This approach increases the model performance in particular and therefore decreases the ensemble size of classifiers. The experimental results show that the proposed deep RL optimized ensemble approach has an excellent performance over two popular X-ray image based COVID-19 datasets. Our proposed advanced algorithm can accurately identify the COVID-19 patients from the normal individuals with a significant accuracy of 0.991441, precision of 0.993568, recall (sensitivity) of 0.981445, F-measure of 0.989666 and AUC of 0.990337 for Kaggle dataset as well as an excellent accuracy of 0.987742, precision of 0.984334, recall (sensitivity) of 0.989123, F-measure of 0.984939 and AUC of 0.988466 for Mendely dataset.

Dataset Information

Evolutionary design of molecules based on deep learning and a genetic algorithm.

Publications

Evolutionary design of molecules based on deep learning and a genetic algorithm.

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