Application of TensorFlow to recognition of visualized results of fragment molecular orbital (FMO) calculations
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Yuto Komeiji | Yuji Mochizuki | Koji Okuwaki | Hideo Doi | Y. Komeiji | Y. Mochizuki | Koji Okuwaki | J. Iijima | Sona Saitou | Jun Iijima | Mayu Fujimoto | H. Doi | M. Fujimoto | Sona Saitou
[1] Kaori Fukuzawa,et al. Fragment molecular orbital (FMO) study on stabilization mechanism of neuro-oncological ventral antigen (NOVA)–RNA complex system , 2010 .
[2] Junwei Zhang,et al. VISCANA: Visualized Cluster Analysis of Protein-Ligand Interaction Based on the ab Initio Fragment Molecular Orbital Method for Virtual Ligand Screening , 2006, J. Chem. Inf. Model..
[3] Vijay S. Pande,et al. Low Data Drug Discovery with One-Shot Learning , 2016, ACS central science.
[4] K. Kitaura,et al. Fragment molecular orbital method: an approximate computational method for large molecules , 1999 .
[5] Yuan Yu,et al. TensorFlow: A system for large-scale machine learning , 2016, OSDI.
[6] Kazuo Kitaura,et al. Exploring chemistry with the fragment molecular orbital method. , 2012, Physical chemistry chemical physics : PCCP.
[7] Umpei Nagashima,et al. A parallelized integral-direct second-order Møller–Plesset perturbation theory method with a fragment molecular orbital scheme , 2004 .
[8] C. Hu,et al. Peptoid nanotubes: an oligomer macrocycle that reversibly sequesters water via single-crystal-to-single-crystal transformations. , 2013, Chemical communications.
[9] M. Scheffler,et al. The face of crystals: insightful classification using deep learning , 2017 .
[10] Marc'Aurelio Ranzato,et al. Building high-level features using large scale unsupervised learning , 2011, 2013 IEEE International Conference on Acoustics, Speech and Signal Processing.
[11] Abhinav Vishnu,et al. Deep learning for computational chemistry , 2017, J. Comput. Chem..
[12] David W Toth,et al. The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics , 2017, Chemical science.
[13] Geoffrey E. Hinton,et al. ImageNet classification with deep convolutional neural networks , 2012, Commun. ACM.
[14] Kaori Fukuzawa,et al. A configuration analysis for fragment interaction , 2005 .
[15] Kaori Fukuzawa,et al. Explicit solvation of a single-stranded DNA, a binding protein, and their complex: a suitable protocol for fragment molecular orbital calculation , 2017 .
[16] Kaori Fukuzawa,et al. Possibility of mutation prediction of influenza hemagglutinin by combination of hemadsorption experiment and quantum chemical calculation for antibody binding. , 2009, The journal of physical chemistry. B.
[17] Spencer R Pruitt,et al. Fragmentation methods: a route to accurate calculations on large systems. , 2012, Chemical reviews.
[18] J. Pople,et al. Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules , 1972 .
[19] Geoffrey E. Hinton,et al. Deep Learning , 2015, Nature.
[20] Yuto Komeiji,et al. Visualization analysis of inter-fragment interaction energies of CRP-cAMP-DNA complex based on the fragment molecular orbital method. , 2007, Biophysical chemistry.
[21] Kaori Fukuzawa,et al. Large scale FMO-MP2 calculations on a massively parallel-vector computer , 2008 .
[22] Yuji Mochizuki,et al. Large scale MP2 calculations with fragment molecular orbital scheme , 2004 .
[23] Holger Gohlke,et al. The Amber biomolecular simulation programs , 2005, J. Comput. Chem..
[24] Kazuo Kitaura,et al. The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems , 2009 .
[25] Yuto Komeiji,et al. Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems. , 2014, Physical chemistry chemical physics : PCCP.