A Study on Distance Based Representation of Molecules for Statistical Learning

[1]  O. A. V. Lilienfeld,et al.  First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties , 2012, 1209.5033.

[2]  Matthias Rupp,et al.  Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach. , 2015, Journal of chemical theory and computation.

[3]  Erik Van Lenthe,et al.  Optimized Slater‐type basis sets for the elements 1–118 , 2003, J. Comput. Chem..

[4]  H. Ekblom.  A new algorithm for the huber estimator in linear models , 1988 .

[5]  Robert C. Bolles,et al.  Random sample consensus: a paradigm for model fitting with applications to image analysis and automated cartography , 1981, CACM.

[6]  Mikko J. Sillanpää,et al.  Bayesian LASSO, Scale Space and Decision Making in Association Genetics , 2015, PloS one.

[7]  F. Matthias Bickelhaupt,et al.  Chemistry with ADF , 2001, J. Comput. Chem..

[8]  O. A. von Lilienfeld,et al.  Electronic spectra from TDDFT and machine learning in chemical space. , 2015, The Journal of chemical physics.

[9]  Xin Yan,et al.  Linear Regression Analysis: Theory and Computing , 2009 .

[10]  M. Kummu,et al.  Forest Loss in Protected Areas and Intact Forest Landscapes: A Global Analysis , 2015, PloS one.

[11]  Wang,et al.  Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.

[12]  David J.C. MacKay.  Information theory, inference, and learning algoritms / David J.C. MacKay , 2003 .

[13]  J. Ross Quinlan,et al.  Induction of Decision Trees , 1986, Machine Learning.

[14]  Jan-Michael Frahm,et al.  USAC: A Universal Framework for Random Sample Consensus , 2013, IEEE Transactions on Pattern Analysis and Machine Intelligence.

[15]  J. G. Snijders,et al.  Towards an order-N DFT method , 1998 .

[16]  Douglas M. Hawkins,et al.  QSAR with Few Compounds and Many Features , 2001, J. Chem. Inf. Comput. Sci..

[17]  Jan Mielniczuk,et al.  Consistency of multilayer perceptron regression estimators , 1993, Neural Networks.

[18]  Y. Haitovsky,et al.  Generalized ridge regression, least squares with stochastic prior information, and Bayesian estimators , 1980 .

[19]  M. Rupp,et al.  Machine learning of molecular electronic properties in chemical compound space , 2013, 1305.7074.

[20]  Rudoph Dutter,et al.  Algorithms for the Huber estimator in multiple regression , 1977, Computing.