• Journal of the Korean Chemical Society
• /
• v.60 no.4
• /
• pp.225-234
• /
• 2016

The activity of 34 sulfonamide derivatives has been estimated by means of multiple linear regression (MLR), artificial neural network (ANN), simulated annealing (SA) and genetic algorithm (GA) techniques. These models were also utilized to select the most efficient subsets of descriptors in a cross-validation procedure for non-linear -log (IC50) prediction. The results obtained using GA-ANN were compared with MLR-MLR, MLR-ANN, SA-ANN and GA-ANN approaches. A high predictive ability was observed for the MLR-MLR, MLR-ANN, SA-ANN and MLR-GA models, with root mean sum square errors (RMSE) of 0.3958, 0.1006, 0.0359, 0.0326 and 0.0282 in gas phase and 0.2871, 0.0475, 0.0268, 0.0376 and 0.0097 in solvent, respectively (N=34). The results obtained using the GA-ANN method indicated that the activity of derivatives of sulfonamides depends on different parameters including DP03, BID, AAC, RDF035v, JGI9, TIE, R7e+, BELM6 descriptors in gas phase and Mor 32u, ESpm03d, RDF070v, ATS8m, MATS2e and R4p, L1u and R3m in solvent. In conclusion, the comparison of the quality of the ANN with different MLR models showed that ANN has a better predictive ability.

• Proceedings of the Korean Society of Near Infrared Spectroscopy Conference
• /
• 2001.06a
• /
• pp.1625-1625
• /
• 2001

The calibration equations for Brix value determination of intact mango were developed using the NIR spectra in a short wavelength region from 700 to 1100 nm. Multiple linear regression (MLR) and partial least square regression (PLS) was used for the calibration. It was found that the best wavelength region for PLS calibration from 900 to 1000 nm was similar to the wavelength region selected by MLR from 906 nm to 996 nm. Both MLR and selected region PLS provided sufficiently accurate prediction equations for Brix determination of intact mango. For MLR, the prediction results were SEP = 0.45 Brix and Bias = -0.04 Brix while PLS prediction results were SEP : 0.46 Brix and Bias = -0.2 Brix. It was concluded that MLR and PLS would have similar abilities in making calibration equation for Brix determination of intact mango if the appropriate wavelengths or wavelength region were selected. The appropriate wavelength region for PLS regression could be assumed by using the wavelength region selected by MLR in place of random selection, The relationship between calibration results of MLR and PLS regression is discussed.

• Journal of KIISE:Databases
• /
• v.30 no.5
• /
• pp.521-531
• /
• 2003

Multi-level geographic data can be mainpulated by a window query such as a zoom operation. In order to handle multi-level geographic data efficiently, a spatial indexing method supporting a window query is needed. However, the conventional spatial indexing methods are not efficient to access multi-level geographic data quickly. To solve it, other a few spatial indexing methods for multi-level geographic data are known. However these methods do not support all types of multi-level geographic data. This paper presents a new efficient spatial indexing method, the MLR-tree for window query of multi-level geographic data. The MLR-tree offers both high search performance and no data redundancy. Experiments show them. Moreover, the MLR-tree supports all types of multi-level geographic data.

• Journal of the Korean Institute of Gas
• /
• v.11 no.3
• /
• pp.13-18
• /
• 2007

The multivariate statistical analysis, using the multiple linear regression(MLR), have been applied to analyze and predict the flash points of binary systems. Prediction for the flash points of flammable substances is important for the examination of the fire and explosion hazards in the chemical process design. In this paper, the flash points are predicted by MLR based on the physical properties of pure substances and the experimental flash points data. The results of regression and prediction by MLR are compared with the values calculated by Raoult's law and Van Laar equation.

• Bulletin of the Korean Chemical Society
• /
• v.33 no.2
• /
• pp.613-619
• /
• 2012

We applied several machine learning methods for developing QSAR models for prediction of acute toxicity to fathead minnow. The multiple linear regression (MLR) and artificial neural network (ANN) method were applied to predict 96 h $LC_{50}$ (median lethal concentration) of 555 chemical compounds. Molecular descriptors based on 2D chemical structure were calculated by PreADMET program. The recursive partitioning (RP) model was used for grouping of mode of actions as reactive or narcosis, followed by MLR method of chemicals within the same mode of action. The MLR, ANN, and two RP-MLR models possessed correlation coefficients ($R^2$) as 0.553, 0.618, 0.632, and 0.605 on test set, respectively. The consensus model of ANN and two RP-MLR models was used as the best model on training set and showed good predictivity ($R^2$=0.663) on the test set.

• Structural Engineering and Mechanics
• /
• v.60 no.3
• /
• pp.471-488
• /
• 2016

This study predicts the strength of rotary brace damper by analyzing a new set of probabilistic models using the usual method of multiple linear regressions (MLR) and advanced machine-learning methods of multivariate adaptive regression splines (MARS), Rotary brace damper can be easily assembled with high energy-dissipation capability. To investigate the behavior of this damper in structures, a steel frame is modeled with this device subjected to monotonic and cyclic loading. Several response parameters are considered, and the performance of damper in reducing each response is evaluated. MLR and MARS methods were used to predict the strength of this damper. Displacement was determined to be the most effective parameter of damper strength, whereas the thickness did not exhibit any effect. Adding thickness parameter as inputs to MARS and MLR models did not increase the accuracies of the models in predicting the strength of this damper. The MARS model with a root mean square error (RMSE) of 0.127 and mean absolute error (MAE) of 0.090 performed better than the MLR model with an RMSE of 0.221 and MAE of 0.181.

• Near Infrared Analysis
• /
• v.1 no.1
• /
• pp.1-7
• /
• 2000

A convenient algorithm for optimizing wavelength selection in multiple linear regression (MLR) has been developed. MOP (MLP Optimization Program) has been developed to test all possible MLR calibration models in a given spectral range and finally find an optimal MLR model with external validation capability. MOP generates all calibration models from all possible combinations of wavelength, and simultaneously calculates SEC (Standard Error of Calibration) and SEV (Standard Error of Validation) by predicting samples in a validation data set. Finally, with determined SEC and SEV, it calculates another parameter called SAD (Sum of SEC, SEV, and Absolute Difference between SEC and SEV: sum(SEC+SEV+Abs(SEC-SEV)). SAD is an useful parameter to find an optimal calibration model without over-fitting by simultaneously evaluating SEC, SEV, and difference of error between calibration and validation. The calibration model corresponding to the smallest SAD value is chosen as an optimum because the errors in both calibration and validation are minimal as well as similar in scale. To evaluate the capability of MOP, the determination of benzene content in unleaded gasoline has been examined. MOP successfully found the optimal calibration model and showed the better calibration and independent prediction performance compared to conventional MLR calibration.

• Bulletin of the Korean Chemical Society
• /
• v.22 no.1
• /
• pp.37-42
• /
• 2001

Ridge regression is compared with multiple linear regression (MLR) for determination of Research Octane Number (RON) when the baseline and signal-to-noise ratio are varied. MLR analysis of near-infrared (NIR) spectroscopic data usually encounters a collinearity problem, which adversely affects long-term prediction performance. The collinearity problem can be eliminated or greatly improved by using ridge regression, which is a biased estimation method. To evaluate the robustness of each calibration, the calibration models developed by both calibration methods were used to predict RONs of gasoline spectra in which the baseline and signal-to-noise ratio were varied. The prediction results of a ridge calibration model showed more stable prediction performance as compared to that of MLR, especially when the spectral baselines were varied. . In conclusion, ridge regression is shown to be a viable method for calibration of RON with the NIR data when only a few wavelengths are available such as hand-carry device using a few diodes.

• Journal of the Korean earth science society
• /
• v.28 no.2
• /
• pp.214-226
• /
• 2007

Because precipitation is influenced by various atmospheric variables, it is highly nonlinear. Although precipitation predicted by a dynamic model can be corrected by using a nonlinear Artificial Neural Network, this approach has limits such as choices of the initial weight, local minima and the number of neurons, etc. In the present paper, we correct simulated precipitation by using a multiple linear regression (MLR) method, which is simple and widely used. First of all, Ensemble hindcast is conducted by the PNU/CME Coupled General Circulation Model (CGCM) (Park and Ahn, 2004) for the period from April to August in 1979-2005. MLR is applied to precipitation simulated by PNU/CME CGCM for the months of June (lead 2), July (lead 3), August (lead 4) and seasonal mean JJA (from June to August) of the Northeast Asian region including the Korean Peninsula $(110^{\circ}-145^{\circ}E,\;25-55^{\circ}N)$. We build the MLR model using a linear relationship between observed precipitation and the hindcasted results from the PNU/CME CGCM. The predictor variables selected from CGCM are precipitation, 500 hPa vertical velocity, 200 hPa divergence, surface air temperature and others. After performing a leave-oneout cross validation, the results are compared with the PNU/CME CGCM's. The results including Heidke skill scores demonstrate that the MLR corrected results have better forecasts than the direct CGCM result for rainfall.

• Journal of Korea Water Resources Association
• /
• v.50 no.11
• /
• pp.781-793
• /
• 2017

In this study, applicabilities of aerodynamic approaches for the estimation of pan evaporation were evaluated on 56 study stations in South Korea. To accomplish this study purpose, previous researchers' evaporation estimation equations based on aerodynamic approaches were grouped into seven generalized evaporation models. Furthermore, four multiple linear regression (MLR) models were developed and tested. The independent variables of MLR models are meteorological variables such as wind speed, vapor pressure deficit, air temperature, and atmospheric pressure. These meteorological variables are required for the application of aerodynamic approaches. In order to consider the effect of autocorrelation, MLR models were developed after differencing variables. The applicability of MLR models with differenced variables was compared with that of MLR models with undifferenced variables and the comparison results showed no significant difference between the two methods. The study results have indicated that there is strong correlation between estimated pan evaporation (using aerodynamic models and MLR models) and measured pan evaporation. However, pan evaporation are overestimated during August, September, October, November, and December. Most of meteorological variables that are used for MLR models show statistical significance in the estimation of pan evaporation. Vapor pressure deficit was turned out to be the most significant meteorological variable. The second most significant variable was air temperature; wind speed was the third most significant variable, followed by atmospheric pressure.