• Korean Chemical Engineering Research
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• v.61 no.4
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• pp.523-541
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• 2023

As accessibility to 3D printers increases, there is a growing frequency of exposure to chemicals associated with 3D printing. However, research on the toxicity and harmfulness of chemicals generated by 3D printing is insufficient, and the performance of toxicity prediction using in silico techniques is limited due to missing molecular structure data. In this study, quantitative structure-activity relationship (QSAR) model based on data-centric AI approach was developed to predict the toxicity of new 3D printing materials by imputing missing values in molecular descriptors. First, MissForest algorithm was utilized to impute missing values in molecular descriptors of hazardous 3D printing materials. Then, based on four different machine learning models (decision tree, random forest, XGBoost, SVM), a machine learning (ML)-based QSAR model was developed to predict the bioconcentration factor (Log BCF), octanol-air partition coefficient (Log Koa), and partition coefficient (Log P). Furthermore, the reliability of the data-centric QSAR model was validated through the Tree-SHAP (SHapley Additive exPlanations) method, which is one of explainable artificial intelligence (XAI) techniques. The proposed imputation method based on the MissForest enlarged approximately 2.5 times more molecular structure data compared to the existing data. Based on the imputed dataset of molecular descriptor, the developed data-centric QSAR model achieved approximately 73%, 76% and 92% of prediction performance for Log BCF, Log Koa, and Log P, respectively. Lastly, Tree-SHAP analysis demonstrated that the data-centric-based QSAR model achieved high prediction performance for toxicity information by identifying key molecular descriptors highly correlated with toxicity indices. Therefore, the proposed QSAR model based on the data-centric XAI approach can be extended to predict the toxicity of potential pollutants in emerging printing chemicals, chemical process, semiconductor or display process.

• Journal of the Korean Institute of Intelligent Systems
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• v.14 no.6
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• pp.789-792
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• 2004

In various fields as web mining, bioinformatics, statistical data analysis, and so forth, very diversely missing values are found. These values make training data to be sparse. Largely, the missing values are replaced by predicted values using mean and mode. We can used the advanced missing value imputation methods as conditional mean, tree method, and Markov Chain Monte Carlo algorithm. But general imputation models have the property that their predictive accuracy is decreased according to increase the ratio of missing in training data. Moreover the number of available imputations is limited by increasing missing ratio. To settle this problem, we proposed statistical learning theory to preprocess for missing values. Our statistical learning theory is the support vector regression by Vapnik. The proposed method can be applied to sparsely training data. We verified the performance of our model using the data sets from UCI machine learning repository.

• The Korean Journal of Applied Statistics
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• v.21 no.3
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• pp.361-375
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• 2008

We propose proper methods to impute the item nonresponse in 4-8-4 rotation sample survey. We consider nonignorable nonresponse mechanism that can happen when survey deals with sensitive question (e.g. income, labor force). We utilize modeling imputation method based on Bayesian approach to avoid a boundary solution problem. We also estimate a interview time bias using imputed data and calculate cell expectation and marginal probability on fixed time after removing estimated bias. We compare the mean squared errors and bias between maximum likelihood method and Bayesian methods using simulation studies.

• Genomics & Informatics
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• v.16 no.1
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• pp.10-13
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• 2018

Until now microsatellite (MS) have been a popular choice of markers for parentage verification. Recently many countries have moved or are in process of moving from MS markers to single nucleotide polymorphism (SNP) markers for parentage testing. FAO-ISAG has also come up with a panel of 200 SNPs to replace the use of MS markers in parentage verification. However, in many countries most of the animals were genotyped by MS markers till now and the sudden shift to SNP markers will render the data of those animals useless. As National Institute of Animal Science in South Korea plans to move from standard ISAG recommended MS markers to SNPs, it faces the dilemma of exclusion of old animals that were genotyped by MS markers. Thus to facilitate this shift from MS to SNPs, such that the existing animals with MS data could still be used for parentage verification, this study was performed. In the current study we performed imputation of MS markers from the SNPs in the 500-kb region of the MS marker on either side. This method will provide an easy option for the labs to combine the data from the old and the current set of animals. It will be a cost efficient replacement of genotyping with the additional markers. We used 1,480 Hanwoo animals with both the MS data and SNP data to impute in the validation animals. We also compared the imputation accuracy between BovineSNP50 and BovineHD BeadChip. In our study the genotype concordance of 40% and 43% was observed in the BovineSNP50 and BovineHD BeadChip respectively.

• The Korean Journal of Applied Statistics
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• v.27 no.6
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• pp.1003-1016
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• 2014

Proper missing data imputation is an important procedure to obtain superior results for data analysis based on survey data. This paper deals with both a model based imputation method and model estimation method. We utilized a Bayesian method to solve a boundary solution problem in which we applied a maximum likelihood estimation method. We also deal with a missing mechanism model selection problem using forecasting results and a comparison between model accuracies. We utilized MWPE(modified within precinct error) (Bautista et al., 2007) to measure prediction correctness. We applied proposed ML and Bayesian methods to the Korean presidential election exit poll data of 2012. Based on the analysis, the results under the missing at random mechanism showed superior prediction results than under the missing not at random mechanism.

• Communications for Statistical Applications and Methods
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• v.9 no.3
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• pp.665-674
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• 2002

The advantage of internet survey compared to the traditional survey methods are speedy in data collection, cost-effective, high performed design and able to data process and analysis at the same time. The other side are difficult to select sample, come from serious nonresponse errors. We suggest the new internet survey method to the questionnaire design that have the high response rate, enough to advanced preparations and system stability.

• Journal of the Korean Data and Information Science Society
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• v.27 no.3
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• pp.587-598
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• 2016

In predicting an outcome of election using a variety of methods ahead of the election, non-response is one of the major issues. Therefore, to address the non-response issue, a variety of methods of non-response imputation may be employed, but the result of forecasting tend to vary according to methods. In this study, in order to improve electoral forecasts, we studied a model based method of non-response imputation attempting to apply the Monte Carlo Expectation Maximization (MCEM) algorithm, introduced by Wei and Tanner (1990). The MCEM algorithm using maximum likelihood estimates (MLEs) is applied to solve the boundary solution problem under the non-ignorable non-response mechanism. We performed the simulation studies to compare estimation performance among MCEM, maximum likelihood estimation, and Bayesian estimation method. The results of simulation studies showed that MCEM method can be a reasonable candidate for non-response model estimation. We also applied MCEM method to the Korean presidential election exit poll data of 2012 and investigated prediction performance using modified within precinct error (MWPE) criterion (Bautista et al., 2007).

• International Journal of Highway Engineering
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• v.9 no.3
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• pp.21-28
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• 2007

We suggest a new spatial linear interpolation method to substitute linear interpolation method which widely used in transportation engineering to impute the missing daily traffic volume. We layout daily traffic volume which is time series data over the virtual lattice space to consider the spatial correlation. We used Moran Index to evaluate the spatial correlations among daily traffic volume in same week and same date traffic volume by week considering the circularity of daily traffic volume. For real application, we used daily traffic volume on November, 2004 provided by Korea Institute of Construction Technology(KICT) and transformed daily traffic volume to 4 times 7 virtual lattice space to reflect the spatial correlation. Finally we showed that the spatial linear interpolation method has good performance for missing data imputation based on MAPE, RMSE, and Theil's U criteria.

• The Journal of Bigdata
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• v.8 no.2
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• pp.97-107
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• 2023

Small business owners are relatively likely to be alienated from various benefits caused by the change to a big data/AI-based society. To support them, we would like to detect a hot place based on the floating population to support small business owners' decision-making in the start-up area. Through various studies, it is known that the population size of the region has an important effect on the sales of small business owners. In this study, inland regions were extracted from the Incheon floating population data from January 2019 to June 2022. the Data is consisted of a grid of 50m intervals, central coordinates and the population for each grid are presented, made image structure through imputation to maintain spatial information. Spatial outliers were removed and imputated using LOF and GAM, and temporal outliers were removed and imputated through LOESS. We used ConvLSTM which can take both temporal and spatial characteristics into account as a predictive model, and used AutoEncoder structure, which performs outliers detection based on reconstruction error to define an area with high MAPE as a hot place.

• Journal of Life Science
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• v.28 no.11
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• pp.1255-1261
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• 2018

Whole genome analysis have been made possible with the development of DNA sequencing technologies and discovery of many single nucleotide polymorphisms (SNPs). Large number of SNP can be analyzed with SNP chips, since SNPs of human as well as livestock genomes are available. Among the various missing nucleotide imputation programs, Minimac3 software is suggested to be highly accurate, with a simplified workflow and relatively fast. In the present study, we used Minimac3 program to perform genomic missing value substitution 1,226 animals 770K SNP chip and imputing missing SNPs with next generation sequencing data from 311 animals. The accuracy on each chromosome was about 94~96%, and individual sample accuracy was about 92~98%. After imputation of the genotypes, SNPs with R Square ($R^2$) values for three conditions were 0.4, 0.6, and 0.8 and the percentage of SNPs were 91%, 84%, and 70% respectively. The differences in the Minor Allele Frequency gave $R^2$ values corresponding to seven intervals (0, 0.025), (0.025, 0.05), (0.05, 0.1), (0.1, 0.2), (0.2, 0.3). (0.3, 0.4) and (0.4, 0.5) of 64~88%. The total analysis time was about 12 hr. In future SNP chip studies, as the size and complexity of the genomic datasets increase, we expect that genomic imputation using Minimac3 can improve the reliability of chip data for Hanwoo discrimination.