search for: aqueous

Displaying 4 results from an estimated 4 matches for "aqueous".

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2011 Nov 17
1
tuning random forest. An unexpected result
...RF setting a loop using different range of mtry, tree and nodesize using the lower value of MSE-OOB mtry from 1 to 5 nodesize from1 to 10 tree from 1 to 500 using this paper as refery Palmer, D. S., O'Boyle, N. M., Glen, R. C., & Mitchell, J. B. O. (2007). Random Forest Models To Predict Aqueous Solubility. Journal of Chemical Information and Modeling, 47, 150-158. my problem is the following using data(airquality) : the tunning parameters with the lower value is: > print(result.mtry.df[result.mtry.df$RMSE == min(result.mtry.df$RMSE),]) *RMSE = 15.44751 MSE = 238.6257 mtry = 3 nodes...
2009 Apr 24
0
New package: CHNOSZ
...tandard Gibbs energies and other thermodynamic properties, and chemical affinities, of reactions between species contained in the thermodynamic database. The database includes standard thermodynamic properties and equations of state parameters for a variety of minerals and inorganic and organic aqueous species. The relative abundances of species in equilibrium can be drawn on activity diagrams as a function of temperature, pressure and/or chemical activities of basis species. The documentation includes many examples taken from the literature, as well as calculations of the metastability rela...
2009 Apr 24
0
New package: CHNOSZ
...tandard Gibbs energies and other thermodynamic properties, and chemical affinities, of reactions between species contained in the thermodynamic database. The database includes standard thermodynamic properties and equations of state parameters for a variety of minerals and inorganic and organic aqueous species. The relative abundances of species in equilibrium can be drawn on activity diagrams as a function of temperature, pressure and/or chemical activities of basis species. The documentation includes many examples taken from the literature, as well as calculations of the metastability rela...
2011 Nov 16
0
problem to tunning RandomForest, an unexpected result
...RF setting a loop using different range of mtry, tree and nodesize using the lower value of MSE-OOB mtry from 1 to 5 nodesize from1 to 10 tree from 1 to 500 using this paper as refery Palmer, D. S., O'Boyle, N. M., Glen, R. C., & Mitchell, J. B. O. (2007). Random Forest Models To Predict Aqueous Solubility. Journal of Chemical Information and Modeling, 47, 150-158. my problem is the following using data(airquality) : the tunning parameters with the lower value is: > print(result.mtry.df[result. mtry.df$RMSE == min(result.mtry.df$RMSE),]) *RMSE = 15.44751 MSE = 238.6257 mtry = 3 node...