المؤلفون: Dongbo Zhao, Yilin Zhao, Enhua Xu, Wenqi Liu, Paul W. Ayers, Shubin Liu, Dahua Chen

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Genetics, Pharmacology, Biotechnology, Infectious Diseases, Plant Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, thus electron density, small embedded subsystems, scaling generalized energy, robust theoretical tool, reasonably good accuracy, computationally intensive coupled, nmr shielding constant, dl model rather, molecular response properties, nmr chemical shieldings, simultaneously predicting polarizabilities, low computational cost, corresponding quantities calculated, linear combination equation, based deep learning, aggregates simultaneous prediction, dl ­( ita, total molecular polarizability

Relation: https://figshare.com/articles/journal_contribution/Fragment-Based_Deep_Learning_for_Simultaneous_Prediction_of_Polarizabilities_and_NMR_Shieldings_of_Macromolecules_and_Their_Aggregates/25343299

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01415.s001
https://figshare.com/articles/journal_contribution/Fragment-Based_Deep_Learning_for_Simultaneous_Prediction_of_Polarizabilities_and_NMR_Shieldings_of_Macromolecules_and_Their_Aggregates/25343299

المؤلفون: Dongbo Zhao, Yilin Zhao, Enhua Xu, Wenqi Liu, Paul W. Ayers, Shubin Liu, Dahua Chen

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Genetics, Pharmacology, Biotechnology, Infectious Diseases, Plant Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, thus electron density, small embedded subsystems, scaling generalized energy, robust theoretical tool, reasonably good accuracy, computationally intensive coupled, nmr shielding constant, dl model rather, molecular response properties, nmr chemical shieldings, simultaneously predicting polarizabilities, low computational cost, corresponding quantities calculated, linear combination equation, based deep learning, aggregates simultaneous prediction, dl ­( ita, total molecular polarizability

Relation: https://figshare.com/articles/journal_contribution/Fragment-Based_Deep_Learning_for_Simultaneous_Prediction_of_Polarizabilities_and_NMR_Shieldings_of_Macromolecules_and_Their_Aggregates/25343299

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01415.s001

المؤلفون: Dongbo Zhao, Yilin Zhao, Enhua Xu, Wenqi Liu, Paul W. Ayers, Shubin Liu, Dahua Chen

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Genetics, Pharmacology, Biotechnology, Infectious Diseases, Plant Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, thus electron density, small embedded subsystems, scaling generalized energy, robust theoretical tool, reasonably good accuracy, computationally intensive coupled, nmr shielding constant, dl model rather, molecular response properties, nmr chemical shieldings, simultaneously predicting polarizabilities, low computational cost, corresponding quantities calculated, linear combination equation, based deep learning, aggregates simultaneous prediction, dl ­( ita, total molecular polarizability

Relation: https://figshare.com/articles/dataset/Fragment-Based_Deep_Learning_for_Simultaneous_Prediction_of_Polarizabilities_and_NMR_Shieldings_of_Macromolecules_and_Their_Aggregates/25360369

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01415.s002
https://figshare.com/articles/dataset/Fragment-Based_Deep_Learning_for_Simultaneous_Prediction_of_Polarizabilities_and_NMR_Shieldings_of_Macromolecules_and_Their_Aggregates/25360369

المؤلفون: Dongbo Zhao, Yilin Zhao, Enhua Xu, Wenqi Liu, Paul W. Ayers, Shubin Liu, Dahua Chen

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Genetics, Pharmacology, Biotechnology, Infectious Diseases, Plant Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, thus electron density, small embedded subsystems, scaling generalized energy, robust theoretical tool, reasonably good accuracy, computationally intensive coupled, nmr shielding constant, dl model rather, molecular response properties, nmr chemical shieldings, simultaneously predicting polarizabilities, low computational cost, corresponding quantities calculated, linear combination equation, based deep learning, aggregates simultaneous prediction, dl ­( ita, total molecular polarizability

Relation: https://figshare.com/articles/dataset/Fragment-Based_Deep_Learning_for_Simultaneous_Prediction_of_Polarizabilities_and_NMR_Shieldings_of_Macromolecules_and_Their_Aggregates/25360369

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01415.s002

المؤلفون: Dongbo Zhao, Yilin Zhao, Enhua Xu, Wenqi Liu, Paul W. Ayers, Shubin Liu, Dahua Chen

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Genetics, Pharmacology, Biotechnology, Infectious Diseases, Plant Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, thus electron density, small embedded subsystems, scaling generalized energy, robust theoretical tool, reasonably good accuracy, computationally intensive coupled, nmr shielding constant, dl model rather, molecular response properties, nmr chemical shieldings, simultaneously predicting polarizabilities, low computational cost, corresponding quantities calculated, linear combination equation, based deep learning, aggregates simultaneous prediction, dl ­( ita, total molecular polarizability

Relation: https://figshare.com/articles/dataset/Fragment-Based_Deep_Learning_for_Simultaneous_Prediction_of_Polarizabilities_and_NMR_Shieldings_of_Macromolecules_and_Their_Aggregates/25360372

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01415.s003