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1دورية أكاديميةMolecular generative model based on conditional variational autoencoder for de novo molecular design
المؤلفون: Jaechang Lim, Seongok Ryu, Jin Woo Kim, Woo Youn Kim
المصدر: Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-9 (2018)
مصطلحات موضوعية: Molecular design, Conditional variational autoencoder, Deep learning, Information technology, T58.5-58.64, Chemistry, QD1-999
وصف الملف: electronic resource
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المؤلفون: Woo Youn Kim, Seongok Ryu, Jaechang Lim, Seung Hwan Hong
المصدر: Journal of Chemical Information and Modeling. 60:29-36
مصطلحات موضوعية: Models, Molecular, 010304 chemical physics, Computer science, business.industry, General Chemical Engineering, Reproducibility of Results, General Chemistry, Library and Information Sciences, Machine learning, computer.software_genre, 01 natural sciences, Autoencoder, 0104 chemical sciences, Computer Science Applications, Variety (cybernetics), ErbB Receptors, 010404 medicinal & biomolecular chemistry, Generative model, Pharmaceutical Preparations, 0103 physical sciences, Artificial intelligence, business, computer, Generative grammar
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المؤلفون: Yo Joong Choe, Kyubyong Park, Woo Youn Kim, Jaechang Lim, Jiyeon Ham, Seongok Ryu
المصدر: Journal of Chemical Information and Modeling. 59:3981-3988
مصطلحات موضوعية: Models, Molecular, Protein Conformation, Graph neural networks, Computer science, General Chemical Engineering, Drug target, Library and Information Sciences, Ligands, 01 natural sciences, 0103 physical sciences, Computer Graphics, Molecular Targeted Therapy, Virtual screening, 010304 chemical physics, business.industry, Deep learning, Intermolecular force, Computational Biology, Proteins, Pattern recognition, General Chemistry, 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, Test set, Graph (abstract data type), Pose prediction, Neural Networks, Computer, Artificial intelligence, business, Algorithms
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المؤلفون: Yongchan Kwon, Seongok Ryu, Woo Youn Kim
المصدر: Chemical Science. 10:8438-8446
مصطلحات موضوعية: Virtual screening, 010405 organic chemistry, Computer science, Bayesian probability, General Chemistry, 010402 general chemistry, computer.software_genre, Bayesian inference, 01 natural sciences, 0104 chemical sciences, Data Noise, Graph (abstract data type), Deep neural networks, Data mining, Uncertainty quantification, computer, Uncertainty analysis
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::13f9b886eb0cecb7e1801fd9b9ef774a
https://doi.org/10.1039/c9sc01992h -
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المؤلفون: Hanseok Jo, Seyeol Yoon, Grace Lee, Kyunghoon Lee, Doyeong Hwang, Soojung Yang, Yongchan Kwon, Seongok Ryu
المصدر: Journal of chemical information and modeling. 60(12)
مصطلحات موضوعية: Virtual screening, Graph neural networks, business.industry, Computer science, General Chemical Engineering, Supervised learning, Bayes Theorem, General Chemistry, Library and Information Sciences, Machine learning, computer.software_genre, Bayesian inference, Regression, Molecular machine, Computer Science Applications, Machine Learning, Entropy (information theory), Artificial intelligence, Neural Networks, Computer, Supervised Machine Learning, Graph isomorphism, business, computer, Algorithms
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6دورية أكاديمية
المؤلفون: Seongok Ryu, Sunghwan Choi, Kwangwoo Hong, Woo Youn Kim
المصدر: Journal of Chemical Physics; 2016, Vol. 144 Issue 9, p094101-1-094101-7, 7p, 7 Graphs
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المؤلفون: Woo Youn Kim, Kwangwoo Hong, Seongok Ryu, Jaewook Kim, Sunghwan Choi, Sungwoo Kang
المصدر: International Journal of Quantum Chemistry. 116:644-650
مصطلحات موضوعية: 010304 chemical physics, Sinc function, Supersampling, 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, law.invention, Pseudopotential, Nonlinear system, Projector, law, Computational chemistry, Test set, 0103 physical sciences, Applied mathematics, Projector augmented wave method, Physical and Theoretical Chemistry, Basis set, Mathematics
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8Molecular generative model based on conditional variational autoencoder for de novo molecular design
المؤلفون: Jin Woo Kim, Seongok Ryu, Jaechang Lim, Woo Youn Kim
المصدر: Journal of Cheminformatics
Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-9 (2018)مصطلحات موضوعية: 0301 basic medicine, FOS: Computer and information sciences, Property (programming), Computer science, Machine Learning (stat.ML), Library and Information Sciences, Machine Learning (cs.LG), lcsh:Chemistry, 03 medical and health sciences, Conditional variational autoencoder, Statistics - Machine Learning, Physical and Theoretical Chemistry, Molecular design, lcsh:T58.5-58.64, lcsh:Information technology, business.industry, Deep learning, Pattern recognition, Computer Graphics and Computer-Aided Design, Autoencoder, Computer Science Applications, Range (mathematics), Generative model, Computer Science - Learning, 030104 developmental biology, lcsh:QD1-999, Proof of concept, Artificial intelligence, business, Research Article
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::21307b5bb410e6c513e256560365d96c
http://arxiv.org/abs/1806.05805 -
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المؤلفون: Sunghwan Choi, Seongok Ryu, Woo Youn Kim, Sang-Yeon Hwang, Kwangwoo Hong, Jaewook Kim
المصدر: Physical chemistry chemical physics : PCCP. 19(15)
مصطلحات موضوعية: Physics, 010304 chemical physics, General Physics and Astronomy, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Hybrid functional, Specific orbital energy, Atomic orbital, Excited state, Kernel (statistics), 0103 physical sciences, Density functional theory, Statistical physics, Physical and Theoretical Chemistry, Local-density approximation, Exchange operator
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e7723089c3a99e731bbd572e093d6e9f
https://pubmed.ncbi.nlm.nih.gov/28374031