Woo Youn Kim
KAIST
91 Papers
202 Citations
Woo Youn Kim is an academic researcher from KAIST. The author has contributed to research in topics: Density functional theory & Chemistry. The author has an hindex of 30, co-authored 79 publications. Previous affiliations of Woo Youn Kim include Pohang University of Science and Technology.
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Papers
•Posted Content
Uncertainty quantification of molecular property prediction with Bayesian neural networks.
TL;DR: It is shown that Bayesian neural networks are useful to quantify the uncertainty of molecular property prediction with three numerical experiments, which enables us to decompose the predictive variance into the model- and data-driven uncertainties, which helps to elucidate the source of errors.
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•Posted Content
Deeply learning molecular structure-property relationships using graph attention neural network.
Seongok Ryu,Jaechang Lim,Woo Youn Kim +2 more
- 28 May 2018
TL;DR: This model can detect appropriate features for molecular polarity, solubility, and energy and identified two distinct parts of molecules as essential structural features for high photovoltaic efficiency, each of which coincided with the area of donor and acceptor orbitals in charge-transfer excitations, respectively.
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Performance of ACE-Reaction on 26 Organic Reactions for Fully Automated Reaction Network Construction and Microkinetic Analysis.
TL;DR: A graph-theoretic approach combined with chemical heuristics (named ACE-Reaction), which automatically and rapidly finds out the most essential part of reaction networks just from reactants and products, is extended by incorporating a stochastic approach for microkinetic modeling.
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3D molecular generative framework for interaction-guided drug design
Wonho Zhung,Hyeongwoo Kim,Woo Youn Kim +2 more
TL;DR: This study proposes an interaction-aware 3D molecular generative framework that leverages universal protein-ligand interaction patterns to accelerate drug design, achieving high generalizability with limited data and demonstrating applicability to structure-based drug design.
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Bicyclic Bridgehead Phosphoramidite (Briphos) Ligands with Tunable π‐Acceptor Ability and Catalytic Activity in the Rhodium‐Catalyzed Conjugate Additions.
TL;DR: Ligand BRI in combination with a rhodium catalyst gives the best results for the conjugate additions of N-tosyl ketimines with arylboronic acids.
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