Gaussian Process: An Efficient Technique to Solve Quantitative Structure-Property Relationship Problems
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[1] Frank R. Burden,et al. New QSAR Methods Applied to Structure-Activity Mapping and Combinatorial Chemistry , 1999, J. Chem. Inf. Comput. Sci..
[2] Frank R. Burden,et al. Robust QSAR Models from Novel Descriptors and Bayesian Regularised Neural Networks , 2000 .
[3] Lemont B. Kier,et al. Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information , 1995, J. Chem. Inf. Comput. Sci..
[4] Radford M. Neal. Monte Carlo Implementation of Gaussian Process Models for Bayesian Regression and Classification , 1997, physics/9701026.
[5] Correlations between n-octanol/water partition coefficients and RP-HPLC capacity factors of 1,2-dithiole-3-thiones and 1,2-dithiol-3-ones. , 1996, Journal of pharmaceutical sciences.
[6] Grover,et al. Quantitative structure-property relationships in pharmaceutical research - Part 2. , 2000, Pharmaceutical science & technology today.
[7] F. Burden,et al. A quantitative structure--activity relationships model for the acute toxicity of substituted benzenes to Tetrahymena pyriformis using Bayesian-regularized neural networks. , 2000, Chemical research in toxicology.
[8] W. Meylan,et al. Atom/fragment contribution method for estimating octanol-water partition coefficients. , 1995, Journal of pharmaceutical sciences.
[9] D. Manallack,et al. Neural networks in drug discovery: Have they lived up to their promise? , 1999 .
[10] Singh,et al. Quantitative structure-property relationships in pharmaceutical research - Part 1. , 2000, Pharmaceutical science & technology today.
[11] D. Mackay,et al. Gaussian process modelling of austenite formation in steel , 1999 .
[12] Carl E. Rasmussen,et al. In Advances in Neural Information Processing Systems , 2011 .
[13] P. Jurs,et al. Development and use of charged partial surface area structural descriptors in computer-assisted quantitative structure-property relationship studies , 1990 .
[14] Frank R. Burden,et al. Use of Automatic Relevance Determination in QSAR Studies Using Bayesian Neural Networks , 2000, J. Chem. Inf. Comput. Sci..
[15] Igor V. Tetko,et al. Neural network studies, 1. Comparison of overfitting and overtraining , 1995, J. Chem. Inf. Comput. Sci..
[16] F. Burden,et al. Robust QSAR models using Bayesian regularized neural networks. , 1999, Journal of medicinal chemistry.
[17] Richard Von Mises,et al. Mathematical Theory of Probability and Statistics , 1966 .
[18] S. Gull. Bayesian Inductive Inference and Maximum Entropy , 1988 .
[19] Albert J. Leo,et al. Calculating log P(oct) with no missing fragments; The problem of estimating new interaction parameters , 2000 .
[20] M. Christen,et al. Water/n-octanol partition coefficients of 1,2-dithiole-3-thiones. , 1995, Journal of pharmaceutical sciences.
[21] Geoffrey E. Hinton,et al. Evaluation of Gaussian processes and other methods for non-linear regression , 1997 .