Machine Learning of Molecular Electronic Properties in Chemical Compound Space
نویسندگان
چکیده
Grégoire Montavon,1 Matthias Rupp,2 Vivekanand Gobre,3 Alvaro Vazquez-Mayagoitia,4 Katja Hansen,3 Alexandre Tkatchenko,3, 5, ∗ Klaus-Robert Müller,1, 6, † and O. Anatole von Lilienfeld4, ‡ 1Machine Learning Group, Technical University of Berlin, Franklinstr 28/29, 10587 Berlin, Germany 2Institute of Pharmaceutical Sciences, ETH Zurich, 8093 Zürich, Switzerland 3Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin, Germany 4Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, USA 5Department of Chemistry, Pohang University of Science and Technology, Pohang 790–784, Korea 6Department of Brain and Cognitive Engineering, Korea University, Anam-dong, Seongbuk-gu, Seoul 136-713, Korea (Dated: March 3, 2013)
منابع مشابه
Quantum Chemical Modeling of 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea: Molecular structure, NMR, FMO, MEP and NBO analysis based on DFT calculations
In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compo...
متن کاملMachine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space
Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simpl...
متن کاملQuantum Chemical Modeling of N-(2-benzoylphenyl)oxalamate: Geometry Optimization, NMR, FMO, MEP and NBO Analysis Based on DFT Calculations
In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...
متن کاملEffects of carbon nanotubes on properties of the fluorouracil anticancer drug: DFT studies of a CNT-fluorouracil compound
Density functional theory (DFT) calculations were performed to investigate the effects of a carbon nanotube (CNT) on the properties of the fluorouracil (F-Uracil) anticancer drug. To achieve the purpose, a molecular model including both of F-Uracil and CNT molecules was created to represent the CNT@F-Uracil compound. The optimized parameters indicated that the new compound could show new proper...
متن کاملEffects of carbon nanotubes on properties of the fluorouracil anticancer drug: DFT studies of a CNT-fluorouracil compound
Density functional theory (DFT) calculations were performed to investigate the effects of a carbon nanotube (CNT) on the properties of the fluorouracil (F-Uracil) anticancer drug. To achieve the purpose, a molecular model including both of F-Uracil and CNT molecules was created to represent the CNT@F-Uracil compound. The optimized parameters indicated that the new compound could show new proper...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2013