session 1 (11/07 Thu)

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Speaker: Dr. Dongha Kim (김동하, dongha0718@snu.ac.kr)

  • Department of Statistics, Seoul National University

Title: On Casting Importance Weighted Autoencoder to an EM Algorithm to Learn Deep Generative Models

Abstract:

We propose a new and general approach to learn deep generative models. Our approach is based on a new observation that the importance weighted autoencoders (IWAE) can be understood as a procedure of estimating the MLE with an EM algorithm. Utilizing this interpretation, we develop a new learning algorithm called importance weighted EM algorithm (IWEM). IWEM is an EM algorithm with importance sampling (IS) where the proposal distribution is carefully selected to reduce the variance due to IS. In addition, we devise an annealing strategy to stabilize the learning algorithm. For missing data problems, we propose a modified IWEM algorithm called miss-IWEM. Using multiple benchmark datasets, we demonstrate empirically that our proposed methods outperform IWAE with significant margins for both fully-observed and missing data cases.

Speaker: Mr. Ilsang Ohn (온일상, byeolbaragi@snu.ac.kr)

  • Department of Statistics, Seoul National University

Title: Nonconvex Sparse Regularization For Deep Neural Networks and its Optimal Property

Abstract:

Sparsity is a key ingredient in the success of learners both theoretically and computationally. This is also the case for deep neural networks (DNNs). A number of empirical observations show that sparse DNNs can dramatically reduce computation time and memory without appreciably harming prediction power. Furthermore, recent theoretical studies proved that DNN estimators with a certain sparsity constraint can attain optimal convergence rates for regression and classification problems. However, they only considered the empirical risk minimizer under the sparsity constraint, where optimization is almost impossible in practice due to its discrete nature. In this research, we propose a novel penalized empirical risk minimization method for estimating sparse DNNs with a scalable computation algorithm. The proposed method yields sparse DNNs that can achieve optimal convergence rates of excess risks for various learning problems including regression and binary classification. We demonstrate the empirical performance of the proposed method and compare it with other competitors for various benchmark datasets.

session 2 (11/08 FRI)

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Speaker: Park, Jubin (박주빈, honolov77@gmail.com)

  • 전남대학교 우주소립자연구소 학술연구교수

Title: Probing Trilinear Higgs Self–coupling at the HL-LHC with Machine Learning

Abstract:

1964년, 피터 힉스에 의해 제안된 힉스 메커니즘을 통해 힉스입자의 존재가 예측되었다. 이후 48년이 지나, 2012년 7월 유럽입자물리연구소(CERN) 대형강입자 충돌기(LHC)에서 드디어 이 입자가 발견되었다. 현재 이 입자의 성질을 정밀하게 측정하고 검증하고자, LHC에서 다양한 연구들이 진행 중에 있다. 이 발표에서는 이 중, 힉스입자의 삼중 커플링의 검측 성능을 머신러닝의 기술을 이용해 개선한 예를 통해, 고에너지 물리학에서의 응용을 소개하고자 한다.

Speaker: Kang, Beomchang (강범창, bisulike@snu.ac.kr)

  • Seoul National University, Department of Chemistry, Ph.D student
  • B.S. in Chemistry Education, Seoul National University
  • Research area focused on 1) Finding novel molecules which have properties people and society need, 2) Protein structure prediction.
  • Interested area out of research : { 'Sports' : ['Baseball', 'Scuba diving', 'Football Exhibition'], 'Contemporary art', 'Music' : ['British Rock', 'Electronic', 'Politics', 'History'] }

Title: Chemical Insights from a Random Forest Prediction of Molecular Quantum Properties

Abstract:

Fluorescent molecules are widely used for bio-imaging. They are attached to specific cell organelles or proteins, enabling observation of detailed structure and dynamics in the cell. Effective bio-imaging requires fluorescent molecules of high quantum yields. In addition, fluorescent molecules of distinctive colors are needed to extract richer information by imaing. An essential component of a computational method for discovering novel molecules is to predict molecular properties. Here, statistical machines which predict excitation energies and associated oscillator strengths of a given molecule were trained using the random forest algorithm. Excitation energies and oscillator strengths are directly related to fluorescent colors and quantum yields, respectively. One of the advantages of random forest is that it is a white-box approach, so extracting the relative importance of features is straightforward. From feature importance analysis, chemical intuitions regarding what determines excitation energies and oscillator strengths can be gained.

The dataset of this study was the excitation energies and oscillation strengths of 0.5 million molecules of zero molecular charge which were randomly selected from the PubchemQC database. Those properties calculated by TD-DFT were used in this study. The dataset was split to a training set and a validation set with 9:1 ratio. Input features used for the training were taken from ECFP4 (Extended Connectivity Fingerprints 4), which converts a SMILES representation of a molecule to 4096 bits. Several molecular fragments which play essential roles in determining the molecular quantum properties were identified by feature importance analysis of the trained models. Chemical insights obtained from this analysis will be discussed.

Speaker: Lee, Hye-Lim (이혜림, leehl6114@snu.ac.kr)

  • 서울대학교 지구환경과학부 석사과정

Title: Predicting location of suitable groundwater for brewing coffee using tree-based ensemble machine learning

Abstract:

Recently, groundwater is used as a source of drinking purposes such as water, coffee, beer and other beverages. The range of water quality for producing high-quality of beverages is different from each usage, so it is important to find suitable groundwater location for each purpose in the aspect of water industry. This study was conducted to predict the suitable location for brewing coffee in Gangwon Province, South Korea using tree-based ensemble machine learning. Appropriate water quality standard for brewing coffee is known as TDS of 75~250 mg/L and calcium hardness of 17~85 mg/L from recent research. Boosted Regression Trees (BRT), Random Forests (RF) and Extremely Randomized Trees (ERT) were used as tree-based ensemble method. Response indicating suitable or unsuitable groundwater for brewing coffee was determined by 254 wells’ water quality data, and predictor variables were composed of slope, altitude, drainage grade, effective soil depth, soil composition, land use, and hydrogeology based on GIS data. Applying models to the test data, all three models showed the area under a curve (AUC) and accuracy more than 0.85 and 0.80, respectively, which indicates high reliability in prediction. Threshold of dividing suitable or unsuitable for brewing coffee is found from Receiver Operating Characteristic (ROC) curve. The BRT showed the highest AUC and accuracy among the three models, therefore, potential map of suitable groundwater location for brewing coffee was suggested by the BRT model. In the condition of lack of water quality data, this research can help to determine location of suitable groundwater for several usages. Keyword: potable groundwater · boosted regression tree · random forest · extremely randomized tree Acknowledgement: This research was supported by the National Research Council of Science and Technology(NST) grant funded by the Korea government(MSIP) (No. CAP-17-05-KIGAM)

Speaker: Lee, Sanghoon (이상훈, lshlsh2311@snu.ac.kr)

  • 서울대학교 지구환경과학부 박사과정

Title: Application of neural network model to predict and to evaluate the groundwater level fluctuation

Abstract:

Groundwater is one of valuable water resources used for the various purposes in our life, but it is not limitless. For this reason, prediction and management of the groundwater are very essential work for sustainable use of it. Physics-based models are usually applied on prediction of groundwater level, but they are hard to be implemented successfully when there is any unknown physical property or when subterranean structure is very complicated. In this research, prediction of the groundwater level at riverside area in Yangpyeong, Korea was carried out using neural network model instead. In study area where several natural and anthropogenic factors affect the groundwater level fluctuation, groundwater levels at 8 monitoring wells were well predicted with low range of RMSE errors. Moreover, monthly contributions, which indicate the impact of input variables, were computed to figure out the seasonal variance of influencing factors. This study could suggest another option to predict the groundwater level, and help understanding spatial and temporal variation of impacts of factors affecting the groundwater level fluctuation.

Acknowledgement: This work was supported by the National Research Foundation of Korea(NRF) grant funded by the Korea government(MSIP) (No. 2017R1A2B3002119)

Speaker: Cho, Won Sang (조원상, wscho@snu.ac.kr)

Title: 복소 산술 신경망을 통한 물리적 기계학습모형의 건설과 물리적 불변량의 추출