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[정찬혁 학생, 첫 논문, 화학공학지]Data-centric XAI 분자 구조화학물질 독성 예측 data imputation과 QSAR 모델(Data-centric XAI-driven Data Imputation of Molecular Structure and QSAR Model for Toxicity Prediction of 3D Printing Chemicals)
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  • 2023-09-01

좋은 소식입니다.

정찬혁 석사과정 학생 논문이 학진등재지/Scopus등재지 (공저자: 김상윤+, 허성구, Shahzeb, 신민혁) Korean Chemical Engineering Research(HWAHAK KONGHAK) 저널에 게재되었습니다

첫 논문 축하합니다.

정찬혁*, 김상윤*, 허성구, Shahzeb Tariq, 신민혁, 유창규*, 3D 프린팅 소재 화학물질의 독성 예측을 위한 Data-centric XAI 기반 분자 구조 data imputation QSAR 모델 개발 (Data-centric XAI-driven Data Imputation of Molecular Structure and QSAR Model for Toxicity Prediction of 3D Printing Chemicals), Korean Chemical Engineering Research(HWAHAK KONGHAK) (ISSN: 0304-128X, 학진등재/Scopus), 61(4), pp.523-541 (2023.11) (Ack: BK21, NRF2021R1A2C2007838)

 

Happy to inform you that ChangHyeuk’s 1st paper has been accepted in KCER as a 1st author. 

Paper: Data-centric XAI-driven Data Imputation of Molecular Structure and QSAR Model for Toxicity Prediction of 3D Printing Chemicals

 

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Fig. 2. Research framework of molecular descriptors imputation and  data-centric XAI-driven QSAR model for toxicity prediction of 3D printing chemicals.

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Fig. 11. Comparison of local explanation diagram of SHAP values for data-centric and model-centric QSAR models of (a) Log BCF (b) Log Koa, and (c) Log P

 Fig. 12. Waterfall SHAP plots for (a) high Log Koa, (b) low Log Koa, (c) low Log P, and (d) high Log P 3D printing chemicals.

이전글 MOU between IIPE and EMSEL (인도 석유에너지연구소과 공동연구협약: Carbon/Hydrogen/CCUS/기후변화)
다음글 [Abdul학생, ECM/JCR2%] 태양광-풍력-배터리-수소 기반 RO시스템 물수요관리 연동 설계 (Demand side water managemen연동 Sustainable design of solar/wind-powered RO설계)