• Title/Summary/Keyword: artificial intelligence techniques

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Data-centric XAI-driven Data Imputation of Molecular Structure and QSAR Model for Toxicity Prediction of 3D Printing Chemicals (3D 프린팅 소재 화학물질의 독성 예측을 위한 Data-centric XAI 기반 분자 구조 Data Imputation과 QSAR 모델 개발)

  • ChanHyeok Jeong;SangYoun Kim;SungKu Heo;Shahzeb Tariq;MinHyeok Shin;ChangKyoo Yoo
    • 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.

A Study on the Effect of Network Centralities on Recommendation Performance (네트워크 중심성 척도가 추천 성능에 미치는 영향에 대한 연구)

  • Lee, Dongwon
    • Journal of Intelligence and Information Systems
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    • v.27 no.1
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    • pp.23-46
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    • 2021
  • Collaborative filtering, which is often used in personalization recommendations, is recognized as a very useful technique to find similar customers and recommend products to them based on their purchase history. However, the traditional collaborative filtering technique has raised the question of having difficulty calculating the similarity for new customers or products due to the method of calculating similaritiesbased on direct connections and common features among customers. For this reason, a hybrid technique was designed to use content-based filtering techniques together. On the one hand, efforts have been made to solve these problems by applying the structural characteristics of social networks. This applies a method of indirectly calculating similarities through their similar customers placed between them. This means creating a customer's network based on purchasing data and calculating the similarity between the two based on the features of the network that indirectly connects the two customers within this network. Such similarity can be used as a measure to predict whether the target customer accepts recommendations. The centrality metrics of networks can be utilized for the calculation of these similarities. Different centrality metrics have important implications in that they may have different effects on recommended performance. In this study, furthermore, the effect of these centrality metrics on the performance of recommendation may vary depending on recommender algorithms. In addition, recommendation techniques using network analysis can be expected to contribute to increasing recommendation performance even if they apply not only to new customers or products but also to entire customers or products. By considering a customer's purchase of an item as a link generated between the customer and the item on the network, the prediction of user acceptance of recommendation is solved as a prediction of whether a new link will be created between them. As the classification models fit the purpose of solving the binary problem of whether the link is engaged or not, decision tree, k-nearest neighbors (KNN), logistic regression, artificial neural network, and support vector machine (SVM) are selected in the research. The data for performance evaluation used order data collected from an online shopping mall over four years and two months. Among them, the previous three years and eight months constitute social networks composed of and the experiment was conducted by organizing the data collected into the social network. The next four months' records were used to train and evaluate recommender models. Experiments with the centrality metrics applied to each model show that the recommendation acceptance rates of the centrality metrics are different for each algorithm at a meaningful level. In this work, we analyzed only four commonly used centrality metrics: degree centrality, betweenness centrality, closeness centrality, and eigenvector centrality. Eigenvector centrality records the lowest performance in all models except support vector machines. Closeness centrality and betweenness centrality show similar performance across all models. Degree centrality ranking moderate across overall models while betweenness centrality always ranking higher than degree centrality. Finally, closeness centrality is characterized by distinct differences in performance according to the model. It ranks first in logistic regression, artificial neural network, and decision tree withnumerically high performance. However, it only records very low rankings in support vector machine and K-neighborhood with low-performance levels. As the experiment results reveal, in a classification model, network centrality metrics over a subnetwork that connects the two nodes can effectively predict the connectivity between two nodes in a social network. Furthermore, each metric has a different performance depending on the classification model type. This result implies that choosing appropriate metrics for each algorithm can lead to achieving higher recommendation performance. In general, betweenness centrality can guarantee a high level of performance in any model. It would be possible to consider the introduction of proximity centrality to obtain higher performance for certain models.

Customer Behavior Prediction of Binary Classification Model Using Unstructured Information and Convolution Neural Network: The Case of Online Storefront (비정형 정보와 CNN 기법을 활용한 이진 분류 모델의 고객 행태 예측: 전자상거래 사례를 중심으로)

  • Kim, Seungsoo;Kim, Jongwoo
    • Journal of Intelligence and Information Systems
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    • v.24 no.2
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    • pp.221-241
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    • 2018
  • Deep learning is getting attention recently. The deep learning technique which had been applied in competitions of the International Conference on Image Recognition Technology(ILSVR) and AlphaGo is Convolution Neural Network(CNN). CNN is characterized in that the input image is divided into small sections to recognize the partial features and combine them to recognize as a whole. Deep learning technologies are expected to bring a lot of changes in our lives, but until now, its applications have been limited to image recognition and natural language processing. The use of deep learning techniques for business problems is still an early research stage. If their performance is proved, they can be applied to traditional business problems such as future marketing response prediction, fraud transaction detection, bankruptcy prediction, and so on. So, it is a very meaningful experiment to diagnose the possibility of solving business problems using deep learning technologies based on the case of online shopping companies which have big data, are relatively easy to identify customer behavior and has high utilization values. Especially, in online shopping companies, the competition environment is rapidly changing and becoming more intense. Therefore, analysis of customer behavior for maximizing profit is becoming more and more important for online shopping companies. In this study, we propose 'CNN model of Heterogeneous Information Integration' using CNN as a way to improve the predictive power of customer behavior in online shopping enterprises. In order to propose a model that optimizes the performance, which is a model that learns from the convolution neural network of the multi-layer perceptron structure by combining structured and unstructured information, this model uses 'heterogeneous information integration', 'unstructured information vector conversion', 'multi-layer perceptron design', and evaluate the performance of each architecture, and confirm the proposed model based on the results. In addition, the target variables for predicting customer behavior are defined as six binary classification problems: re-purchaser, churn, frequent shopper, frequent refund shopper, high amount shopper, high discount shopper. In order to verify the usefulness of the proposed model, we conducted experiments using actual data of domestic specific online shopping company. This experiment uses actual transactions, customers, and VOC data of specific online shopping company in Korea. Data extraction criteria are defined for 47,947 customers who registered at least one VOC in January 2011 (1 month). The customer profiles of these customers, as well as a total of 19 months of trading data from September 2010 to March 2012, and VOCs posted for a month are used. The experiment of this study is divided into two stages. In the first step, we evaluate three architectures that affect the performance of the proposed model and select optimal parameters. We evaluate the performance with the proposed model. Experimental results show that the proposed model, which combines both structured and unstructured information, is superior compared to NBC(Naïve Bayes classification), SVM(Support vector machine), and ANN(Artificial neural network). Therefore, it is significant that the use of unstructured information contributes to predict customer behavior, and that CNN can be applied to solve business problems as well as image recognition and natural language processing problems. It can be confirmed through experiments that CNN is more effective in understanding and interpreting the meaning of context in text VOC data. And it is significant that the empirical research based on the actual data of the e-commerce company can extract very meaningful information from the VOC data written in the text format directly by the customer in the prediction of the customer behavior. Finally, through various experiments, it is possible to say that the proposed model provides useful information for the future research related to the parameter selection and its performance.

Optimization of Support Vector Machines for Financial Forecasting (재무예측을 위한 Support Vector Machine의 최적화)

  • Kim, Kyoung-Jae;Ahn, Hyun-Chul
    • Journal of Intelligence and Information Systems
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    • v.17 no.4
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    • pp.241-254
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    • 2011
  • Financial time-series forecasting is one of the most important issues because it is essential for the risk management of financial institutions. Therefore, researchers have tried to forecast financial time-series using various data mining techniques such as regression, artificial neural networks, decision trees, k-nearest neighbor etc. Recently, support vector machines (SVMs) are popularly applied to this research area because they have advantages that they don't require huge training data and have low possibility of overfitting. However, a user must determine several design factors by heuristics in order to use SVM. For example, the selection of appropriate kernel function and its parameters and proper feature subset selection are major design factors of SVM. Other than these factors, the proper selection of instance subset may also improve the forecasting performance of SVM by eliminating irrelevant and distorting training instances. Nonetheless, there have been few studies that have applied instance selection to SVM, especially in the domain of stock market prediction. Instance selection tries to choose proper instance subsets from original training data. It may be considered as a method of knowledge refinement and it maintains the instance-base. This study proposes the novel instance selection algorithm for SVMs. The proposed technique in this study uses genetic algorithm (GA) to optimize instance selection process with parameter optimization simultaneously. We call the model as ISVM (SVM with Instance selection) in this study. Experiments on stock market data are implemented using ISVM. In this study, the GA searches for optimal or near-optimal values of kernel parameters and relevant instances for SVMs. This study needs two sets of parameters in chromosomes in GA setting : The codes for kernel parameters and for instance selection. For the controlling parameters of the GA search, the population size is set at 50 organisms and the value of the crossover rate is set at 0.7 while the mutation rate is 0.1. As the stopping condition, 50 generations are permitted. The application data used in this study consists of technical indicators and the direction of change in the daily Korea stock price index (KOSPI). The total number of samples is 2218 trading days. We separate the whole data into three subsets as training, test, hold-out data set. The number of data in each subset is 1056, 581, 581 respectively. This study compares ISVM to several comparative models including logistic regression (logit), backpropagation neural networks (ANN), nearest neighbor (1-NN), conventional SVM (SVM) and SVM with the optimized parameters (PSVM). In especial, PSVM uses optimized kernel parameters by the genetic algorithm. The experimental results show that ISVM outperforms 1-NN by 15.32%, ANN by 6.89%, Logit and SVM by 5.34%, and PSVM by 4.82% for the holdout data. For ISVM, only 556 data from 1056 original training data are used to produce the result. In addition, the two-sample test for proportions is used to examine whether ISVM significantly outperforms other comparative models. The results indicate that ISVM outperforms ANN and 1-NN at the 1% statistical significance level. In addition, ISVM performs better than Logit, SVM and PSVM at the 5% statistical significance level.

The Effect of Data Size on the k-NN Predictability: Application to Samsung Electronics Stock Market Prediction (데이터 크기에 따른 k-NN의 예측력 연구: 삼성전자주가를 사례로)

  • Chun, Se-Hak
    • Journal of Intelligence and Information Systems
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    • v.25 no.3
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    • pp.239-251
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    • 2019
  • Statistical methods such as moving averages, Kalman filtering, exponential smoothing, regression analysis, and ARIMA (autoregressive integrated moving average) have been used for stock market predictions. However, these statistical methods have not produced superior performances. In recent years, machine learning techniques have been widely used in stock market predictions, including artificial neural network, SVM, and genetic algorithm. In particular, a case-based reasoning method, known as k-nearest neighbor is also widely used for stock price prediction. Case based reasoning retrieves several similar cases from previous cases when a new problem occurs, and combines the class labels of similar cases to create a classification for the new problem. However, case based reasoning has some problems. First, case based reasoning has a tendency to search for a fixed number of neighbors in the observation space and always selects the same number of neighbors rather than the best similar neighbors for the target case. So, case based reasoning may have to take into account more cases even when there are fewer cases applicable depending on the subject. Second, case based reasoning may select neighbors that are far away from the target case. Thus, case based reasoning does not guarantee an optimal pseudo-neighborhood for various target cases, and the predictability can be degraded due to a deviation from the desired similar neighbor. This paper examines how the size of learning data affects stock price predictability through k-nearest neighbor and compares the predictability of k-nearest neighbor with the random walk model according to the size of the learning data and the number of neighbors. In this study, Samsung electronics stock prices were predicted by dividing the learning dataset into two types. For the prediction of next day's closing price, we used four variables: opening value, daily high, daily low, and daily close. In the first experiment, data from January 1, 2000 to December 31, 2017 were used for the learning process. In the second experiment, data from January 1, 2015 to December 31, 2017 were used for the learning process. The test data is from January 1, 2018 to August 31, 2018 for both experiments. We compared the performance of k-NN with the random walk model using the two learning dataset. The mean absolute percentage error (MAPE) was 1.3497 for the random walk model and 1.3570 for the k-NN for the first experiment when the learning data was small. However, the mean absolute percentage error (MAPE) for the random walk model was 1.3497 and the k-NN was 1.2928 for the second experiment when the learning data was large. These results show that the prediction power when more learning data are used is higher than when less learning data are used. Also, this paper shows that k-NN generally produces a better predictive power than random walk model for larger learning datasets and does not when the learning dataset is relatively small. Future studies need to consider macroeconomic variables related to stock price forecasting including opening price, low price, high price, and closing price. Also, to produce better results, it is recommended that the k-nearest neighbor needs to find nearest neighbors using the second step filtering method considering fundamental economic variables as well as a sufficient amount of learning data.

Radiation Dose Reduction in Digital Mammography by Deep-Learning Algorithm Image Reconstruction: A Preliminary Study (딥러닝 알고리즘을 이용한 저선량 디지털 유방 촬영 영상의 복원: 예비 연구)

  • Su Min Ha;Hak Hee Kim;Eunhee Kang;Bo Kyoung Seo;Nami Choi;Tae Hee Kim;You Jin Ku;Jong Chul Ye
    • Journal of the Korean Society of Radiology
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    • v.83 no.2
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    • pp.344-359
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    • 2022
  • Purpose To develop a denoising convolutional neural network-based image processing technique and investigate its efficacy in diagnosing breast cancer using low-dose mammography imaging. Materials and Methods A total of 6 breast radiologists were included in this prospective study. All radiologists independently evaluated low-dose images for lesion detection and rated them for diagnostic quality using a qualitative scale. After application of the denoising network, the same radiologists evaluated lesion detectability and image quality. For clinical application, a consensus on lesion type and localization on preoperative mammographic examinations of breast cancer patients was reached after discussion. Thereafter, coded low-dose, reconstructed full-dose, and full-dose images were presented and assessed in a random order. Results Lesions on 40% reconstructed full-dose images were better perceived when compared with low-dose images of mastectomy specimens as a reference. In clinical application, as compared to 40% reconstructed images, higher values were given on full-dose images for resolution (p < 0.001); diagnostic quality for calcifications (p < 0.001); and for masses, asymmetry, or architectural distortion (p = 0.037). The 40% reconstructed images showed comparable values to 100% full-dose images for overall quality (p = 0.547), lesion visibility (p = 0.120), and contrast (p = 0.083), without significant differences. Conclusion Effective denoising and image reconstruction processing techniques can enable breast cancer diagnosis with substantial radiation dose reduction.

Application of Deep Learning for Classification of Ancient Korean Roof-end Tile Images (딥러닝을 활용한 고대 수막새 이미지 분류 검토)

  • KIM Younghyun
    • Korean Journal of Heritage: History & Science
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    • v.57 no.3
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    • pp.24-35
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    • 2024
  • Recently, research using deep learning technologies such as artificial intelligence, convolutional neural networks, etc. has been actively conducted in various fields including healthcare, manufacturing, autonomous driving, and security, and is having a significant influence on society. In line with this trend, the present study attempted to apply deep learning to the classification of archaeological artifacts, specifically ancient Korean roof-end tiles. Using 100 images of roof-end tiles from each of the Goguryeo, Baekje, and Silla dynasties, for a total of 300 base images, a dataset was formed and expanded to 1,200 images using data augmentation techniques. After building a model using transfer learning from the pre-trained EfficientNetB0 model and conducting five-fold cross-validation, an average training accuracy of 98.06% and validation accuracy of 97.08% were achieved. Furthermore, when model performance was evaluated with a test dataset of 240 images, it could classify the roof-end tile images from the three dynasties with a minimum accuracy of 91%. In particular, with a learning rate of 0.0001, the model exhibited the highest performance, with accuracy of 92.92%, precision of 92.96%, recall of 92.92%, and F1 score of 92.93%. This optimal result was obtained by preventing overfitting and underfitting issues using various learning rate settings and finding the optimal hyperparameters. The study's findings confirm the potential for applying deep learning technologies to the classification of Korean archaeological materials, which is significant. Additionally, it was confirmed that the existing ImageNet dataset and parameters could be positively applied to the analysis of archaeological data. This approach could lead to the creation of various models for future archaeological database accumulation, the use of artifacts in museums, and classification and organization of artifacts.

A Hybrid SVM Classifier for Imbalanced Data Sets (불균형 데이터 집합의 분류를 위한 하이브리드 SVM 모델)

  • Lee, Jae Sik;Kwon, Jong Gu
    • Journal of Intelligence and Information Systems
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    • v.19 no.2
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    • pp.125-140
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    • 2013
  • We call a data set in which the number of records belonging to a certain class far outnumbers the number of records belonging to the other class, 'imbalanced data set'. Most of the classification techniques perform poorly on imbalanced data sets. When we evaluate the performance of a certain classification technique, we need to measure not only 'accuracy' but also 'sensitivity' and 'specificity'. In a customer churn prediction problem, 'retention' records account for the majority class, and 'churn' records account for the minority class. Sensitivity measures the proportion of actual retentions which are correctly identified as such. Specificity measures the proportion of churns which are correctly identified as such. The poor performance of the classification techniques on imbalanced data sets is due to the low value of specificity. Many previous researches on imbalanced data sets employed 'oversampling' technique where members of the minority class are sampled more than those of the majority class in order to make a relatively balanced data set. When a classification model is constructed using this oversampled balanced data set, specificity can be improved but sensitivity will be decreased. In this research, we developed a hybrid model of support vector machine (SVM), artificial neural network (ANN) and decision tree, that improves specificity while maintaining sensitivity. We named this hybrid model 'hybrid SVM model.' The process of construction and prediction of our hybrid SVM model is as follows. By oversampling from the original imbalanced data set, a balanced data set is prepared. SVM_I model and ANN_I model are constructed using the imbalanced data set, and SVM_B model is constructed using the balanced data set. SVM_I model is superior in sensitivity and SVM_B model is superior in specificity. For a record on which both SVM_I model and SVM_B model make the same prediction, that prediction becomes the final solution. If they make different prediction, the final solution is determined by the discrimination rules obtained by ANN and decision tree. For a record on which SVM_I model and SVM_B model make different predictions, a decision tree model is constructed using ANN_I output value as input and actual retention or churn as target. We obtained the following two discrimination rules: 'IF ANN_I output value <0.285, THEN Final Solution = Retention' and 'IF ANN_I output value ${\geq}0.285$, THEN Final Solution = Churn.' The threshold 0.285 is the value optimized for the data used in this research. The result we present in this research is the structure or framework of our hybrid SVM model, not a specific threshold value such as 0.285. Therefore, the threshold value in the above discrimination rules can be changed to any value depending on the data. In order to evaluate the performance of our hybrid SVM model, we used the 'churn data set' in UCI Machine Learning Repository, that consists of 85% retention customers and 15% churn customers. Accuracy of the hybrid SVM model is 91.08% that is better than that of SVM_I model or SVM_B model. The points worth noticing here are its sensitivity, 95.02%, and specificity, 69.24%. The sensitivity of SVM_I model is 94.65%, and the specificity of SVM_B model is 67.00%. Therefore the hybrid SVM model developed in this research improves the specificity of SVM_B model while maintaining the sensitivity of SVM_I model.

A Time Series Graph based Convolutional Neural Network Model for Effective Input Variable Pattern Learning : Application to the Prediction of Stock Market (효과적인 입력변수 패턴 학습을 위한 시계열 그래프 기반 합성곱 신경망 모형: 주식시장 예측에의 응용)

  • Lee, Mo-Se;Ahn, Hyunchul
    • Journal of Intelligence and Information Systems
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    • v.24 no.1
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    • pp.167-181
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    • 2018
  • Over the past decade, deep learning has been in spotlight among various machine learning algorithms. In particular, CNN(Convolutional Neural Network), which is known as the effective solution for recognizing and classifying images or voices, has been popularly applied to classification and prediction problems. In this study, we investigate the way to apply CNN in business problem solving. Specifically, this study propose to apply CNN to stock market prediction, one of the most challenging tasks in the machine learning research. As mentioned, CNN has strength in interpreting images. Thus, the model proposed in this study adopts CNN as the binary classifier that predicts stock market direction (upward or downward) by using time series graphs as its inputs. That is, our proposal is to build a machine learning algorithm that mimics an experts called 'technical analysts' who examine the graph of past price movement, and predict future financial price movements. Our proposed model named 'CNN-FG(Convolutional Neural Network using Fluctuation Graph)' consists of five steps. In the first step, it divides the dataset into the intervals of 5 days. And then, it creates time series graphs for the divided dataset in step 2. The size of the image in which the graph is drawn is $40(pixels){\times}40(pixels)$, and the graph of each independent variable was drawn using different colors. In step 3, the model converts the images into the matrices. Each image is converted into the combination of three matrices in order to express the value of the color using R(red), G(green), and B(blue) scale. In the next step, it splits the dataset of the graph images into training and validation datasets. We used 80% of the total dataset as the training dataset, and the remaining 20% as the validation dataset. And then, CNN classifiers are trained using the images of training dataset in the final step. Regarding the parameters of CNN-FG, we adopted two convolution filters ($5{\times}5{\times}6$ and $5{\times}5{\times}9$) in the convolution layer. In the pooling layer, $2{\times}2$ max pooling filter was used. The numbers of the nodes in two hidden layers were set to, respectively, 900 and 32, and the number of the nodes in the output layer was set to 2(one is for the prediction of upward trend, and the other one is for downward trend). Activation functions for the convolution layer and the hidden layer were set to ReLU(Rectified Linear Unit), and one for the output layer set to Softmax function. To validate our model - CNN-FG, we applied it to the prediction of KOSPI200 for 2,026 days in eight years (from 2009 to 2016). To match the proportions of the two groups in the independent variable (i.e. tomorrow's stock market movement), we selected 1,950 samples by applying random sampling. Finally, we built the training dataset using 80% of the total dataset (1,560 samples), and the validation dataset using 20% (390 samples). The dependent variables of the experimental dataset included twelve technical indicators popularly been used in the previous studies. They include Stochastic %K, Stochastic %D, Momentum, ROC(rate of change), LW %R(Larry William's %R), A/D oscillator(accumulation/distribution oscillator), OSCP(price oscillator), CCI(commodity channel index), and so on. To confirm the superiority of CNN-FG, we compared its prediction accuracy with the ones of other classification models. Experimental results showed that CNN-FG outperforms LOGIT(logistic regression), ANN(artificial neural network), and SVM(support vector machine) with the statistical significance. These empirical results imply that converting time series business data into graphs and building CNN-based classification models using these graphs can be effective from the perspective of prediction accuracy. Thus, this paper sheds a light on how to apply deep learning techniques to the domain of business problem solving.