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| 1 | Deep-learning-based inverse design model for intelligent discovery of organic molecules显示文摘The discovery of high-performance functional materials is crucial for overcoming technical issues in modern industries.Extensive efforts have been devoted toward accelerating and facilitating this process,not only experimentally but also from the viewpoint of materials design.Recently,machine learning has attracted considerable attention,as it can provide rational guidelines for efficient material exploration without time-consuming iterations or prior human knowledge.In this regard,here we develop an inverse design model based on a deep encoder-decoder architecture for targeted molecular design.Inspired by neural machine language translation,the deep neural network encoder extracts hidden features between molecular structures and their material properties,while the recurrent neural network decoder reconstructs the extracted features into new molecular structures having the target properties.In material design tasks,the proposed fully data-driven methodology successfully learned design rules from the given databases and generated promising light-absorbing molecules and host materials for a phosphorescent organic light-emitting diode by creating new ligands and combinatorial rules. | Kyungdoc Kim Seokho Kang Jiho Yoo Youngchun Kwon Youngmin Nam Dongseon Lee Inkoo Kim Youn-Suk Choi Yongsik Jung Sangmo Kim Won-Joon Son Jhunmo Son Hyo Sug Lee Sunghan Kim Jaikwang Shin Sungwoo Hwang | 2018 | npj Computational Materials2018，，1： | 4 |
| 2 | Using phased array ultrasonic technique for the inspection of straddle mount-type low-pressure turbine disc显示文摘 | Seunghan Yang Byungsik Yoon Yongsik Kim | 2008 | NDT and E International2008，，2： | 2 |
| 3 | The effect of the oxygen2plas2 ma treatment of UHMWPE fiber on the transverse properties of UHMWPE2 fiber/vinyl ester composites显示文摘 | MOON SUNG IN J ANG J YONGSIK | 1999 | Composites Science and Technology1999，59，4： | 1 |
| 4 | The effect of flame retardants on the flammability and mechanical properties of paper-sludge/phenolic composite 显示文摘 | Yongsik J Hyuksung C Myonghwan K | 2000 | Polymer Testing2000，，19： | 1 |
| 5 | Occlusal considerations in implant therapy:clinical guidelines with biomechanical rationale 显示文摘 | Yongsik K | 2004 | Clin Oral Impl Res2004，15，1： | 1 |
| 6 | A novel high-speed multiplexing IC based on resonant tunneling diodes显示文摘 | Sunkyu C Yongsik J Jongwon L | 2009 | IEEE Transactions on Nanotechnology2009，8，4： | 1 |
| 7 | Using phased arty ultrasonic technique for the inspection ofstraddle mount-type low-pressure turbine disc 显示文摘 | Yang Senghang Byungsik Yoon Kim Yongsik | 2009 | Nondestructive Evaluation International2009，42，2： | 1 |
| 8 | Low DC-power Ku-band RTD VCO based on an InP monolithic RTD/HBT technology显示文摘 | Choi Sunkyu Jeong Yongsik Yang Kyounghoon | 2005 | IEEE MTT-S International Microwave Symposium Digest2005，12，17： | 1 |
| 9 | Using phased array ultrasonic technique for the inspection of straddle mount-type low-pressure turbine disc显示文摘 | Yang Senghan Byungsik Yoon Yongsik Kim | 2009 | Nondestructive Evaluation international2009，42，2： | 1 |
| 10 | 土壤污染修复中的生物炭-微生物交互作用研究进展显示文摘近年来,生物炭在污染土壤修复中的研究与应用受到广泛关注,且已被证实对于修复土壤重金属及有机污染具有显著的效果。生物炭可以改善土壤性质,影响土壤微生物群落,实现生物炭介导的微生物土壤污染修复。本文综述了生物炭对微生物的积极作用,包括提供额外生存环境、提供营养物质和改善原有栖息地[土壤团聚性、pH、阳离子交换能力(CEC)和酶活性]。这些影响将导致微生物丰度、活性和群落结构的变化。然而,生物炭所携带的可能威胁微生物群落的有毒物质也不应被忽视,如多环芳烃、呋喃等;同时生物炭在高温热解过程中产生的持久性自由基也会对微生物产生毒性。本文还讨论了生物炭介导的微生物修复技术在去除土壤污染物方面的应用现状,最后对生物炭-微生物交互作用在土壤污染修复中的研究方向提出了展望。 | 赵淑雯 张倩茹 张楚晨 冀琳宇 OK Yongsik | 2023 | 农业环境科学学报2023，42，7： | 0 |
| 11 | Spatial distribution and comparative evaluation of phosphorus release rate in benthic sediments of an estuary dam显示文摘A series of experiments and simulations were performed to ascertain the rate at which phosphorus is released using a water quality model in Saemangeum Lake,an artificially constructed lake located in an estuary.The general inflow of seawater once a day contributed to the formation of a halocline in the lake water,which caused variation in the vertical concentration of dissolved oxygen.The halocline was mainly observed in the deep downstream regions of Saemangeum Lake that are close to the open sea.In contrast,the shallower regions upstream,which are under the influence of pollutant-loading from upstream rivers,exhibited high concentrations of chemical oxygen demand,total phosphorus,and Chl-a,resulting in lower water quality than the downstream regions.Laboratory experiments investigating the release of phosphorus at five representative locations showed that the upstream release flux,where the halocline was weaker,was higher than that downstream,where the initial level of phosphorus sedimentation was high.In particular,a need for an accurate evaluation method for the release of phosphorus at each site was suggested as slight differences were obtained depending on the estimation method used at each representative location.The results of the phosphorus release experiments led to the use of time-weighted integration(TWI),terminated time evaluation,and statistical mean value;the Environmental Fluid Dynamics Code-National Institute of Environment Research model,a widely used water quality model for studying retention watersheds,was applied to the simulation of hydraulic and water quality characteristics for the Saemangeum Lake and its surrounding waters.The result of the water quality simulation indicated the highest reproducibility for release-time TWI so that TWI values were more useful in predicting phosphorus concentrations and the subsequent management of water quality. | Yongsik Song Yong-Hoon Jeong Chang-Min Shin Dong-Heui Kwak | 2022 | International Journal of Sediment Research2022，37，3： | 0 |
| 12 | Correlation between Rimjingang belt and Dabie-Sulu orogenic belt显示文摘The Dabie-Sulu orogenic belt in central-eastern China is considered as a high-pressure and ultrahighpressure metamorphic belt that demensions are comparatively large,and formed as a result of the collision of Sino-Korean and Yangtze cratons in eastern China. After continuous discoveries of high-pressure and ultra-high pressure metamorphic assemblages in the Dabie-Sulu area,the issue of the Dabie-Sulu orogenic belt extending eastward to the Korean Peninsula has been paid attentions widely. The discoveries of eclogites in the Hongsoeng area,the middle-western Korean Peninsula gives rise to the debate on the tectonic affiliations of the southern massifs. Although the Rimjingang belt in the Korean peninsula has been well investigated,the relation and comparative study to the Dabie-Sulu orogenic belt are lacking of detail work. In this paper,on the basis of informations and results of our previous works,some new contrastive considerations on the correlation between the Dabie-Sulu orogenic belt in central-eastern China and Rimjingang belt in the Korean Peninsula have are provided. | KIM Byongsong LIU Yongjiang LI Weimin LIANG Dojun KIM Myonghak CHAE Yongsik | 2012 | Global Geology2012，15，2： | 0 |
| 13 | Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs显示文摘We report a high-performance multi graphics processing unit(GPU)implementation of the Kohn–Sham time-dependent density functional theory(TDDFT)within the Tamm–Dancoff approximation.Our algorithm on massively parallel computing systems using multiple parallel models in tandem scales optimally with material size,considerably reducing the computational wall time.A benchmark TDDFT study was performed on a green fluorescent protein complex composed of 4353 atoms with 40,518 atomic orbitals represented by Gaussian-type functions,demonstrating the effect of distant protein residues on the excitation.As the largest molecule attempted to date to the best of our knowledge,the proposed strategy demonstrated reasonably high efficiencies up to 256 GPUs on a custom-built state-of-the-art GPU computing system with Nvidia A100 GPUs.We believe that our GPU-oriented algorithms,which empower first-principles simulation for very large-scale applications,may render deeper understanding of the molecular basis of material behaviors,eventually revealing new possibilities for breakthrough designs on new material systems. | Inkoo Kim Daun Jeong Won-Joon Son Hyung-Jin Kim Young Min Rhee Yongsik Jung Hyeonho Choi Jinkyu Yim Inkook Jang Dae Sin Kim | 2023 | npj Computational Materials2023，，1： | 0 |
| 14 | Exploiting the quantum mechanically derived force field for functional materials simulations显示文摘The computational design of functional materials relies heavily on large-scale atomistic simulations.Such simulations are often problematic for conventional classical force fields,which require tedious and time-consuming parameterization of interaction parameters.The problem can be solved using a quantum mechanically derived force field(QMDFF)—a system-specific force field derived directly from the first-principles calculations.We present a computational approach for atomistic simulations of complex molecular systems,which include the treatment of chemical reactions with the empirical valence bond approach.The accuracy of the QMDFF is verified by comparison with the experimental properties of liquid solvents.We illustrate the capabilities of our methodology to simulate functional materials in several case studies:chemical degradation of material in organic light-emitting diode(OLED),polymer chain packing,material morphology of organometallic photoresists.The presented methodology is fast,accurate,and highly automated,which allows its application in diverse areas of materials science. | Alexey Odinokov Alexander Yakubovich Won-Joon Son Yongsik Jung Hyeonho Choi | 2021 | npj Computational Materials2021，，1： | 0 |
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