Woo Youn Kim
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Explore the profile of Woo Youn Kim including associated specialties, affiliations and a list of published articles.
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64
Citations
633
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Recent Articles
1.
Lee K, Lee J, Park S, Kim W
J Chem Theory Comput
. 2025 Feb;
21(5):2487-2500.
PMID: 39998320
Elucidating transition states (TSs) is crucial for understanding chemical reactions. The reliability of traditional TS search approaches depends on input conformations that require significant effort to prepare. Previous automated methods...
2.
Seo S, Kim W
Chem Sci
. 2024 Nov;
15(46):19473-19487.
PMID: 39568882
As ultra-large-scale virtual screening becomes critical for early-stage drug discovery, highly efficient screening methods are gaining prominence. Deep-learning-based approaches which directly estimate binding affinities without binding conformation have attracted great...
3.
Efficient Shift-and-Invert Preconditioning for Multi-GPU Accelerated Density Functional Calculations
Woo J, Kim W, Choi S
J Chem Theory Comput
. 2024 Aug;
20(17):7443-7452.
PMID: 39190438
To accelerate the iterative diagonalization of electronic structure calculations, we propose a new inexact shift-and-invert (ISI) preconditioning method. The key idea is to improve shift values in the ISI preconditioning...
4.
Zhung W, Kim H, Kim W
Nat Commun
. 2024 Mar;
15(1):2688.
PMID: 38538598
Deep generative modeling has a strong potential to accelerate drug design. However, existing generative models often face challenges in generalization due to limited data, leading to less innovative designs with...
5.
Kim H, Lee K, Kim J, Kim W
J Chem Inf Model
. 2024 Jan;
64(3):677-689.
PMID: 38270063
Thermally activated delayed fluorescence (TADF) material has attracted great attention as a promising metal-free organic light-emitting diode material with a high theoretical efficiency. To accelerate the discovery of novel TADF...
6.
Back S, Aspuru-Guzik A, Ceriotti M, Grynova G, Grzybowski B, Gu G, et al.
Digit Discov
. 2024 Jan;
3(1):23-33.
PMID: 38239898
In light of the pressing need for practical materials and molecular solutions to renewable energy and health problems, to name just two examples, one wonders how to accelerate research and...
7.
Kim S, Woo J, Kim W
Nat Commun
. 2024 Jan;
15(1):341.
PMID: 38184661
The exploration of transition state (TS) geometries is crucial for elucidating chemical reaction mechanisms and modeling their kinetics. Recently, machine learning (ML) models have shown remarkable performance for prediction of...
8.
Kim J, Kim J, Kim Y, Son Y, Shin Y, Bae H, et al.
Nat Commun
. 2023 Nov;
14(1):7508.
PMID: 37980350
Designing robust blue organic light-emitting diodes is a long-standing challenge in the display industry. The highly energetic states of blue emitters cause various degradation paths, leading to collective luminance drops...
9.
Kim H, Lee K, Kim C, Lim J, Kim W
J Chem Inf Model
. 2023 Aug;
64(7):2432-2444.
PMID: 37651152
Recently emerging generative AI models enable us to produce a vast number of compounds for potential applications. While they can provide novel molecular structures, the synthetic feasibility of the generated...
10.
Woo J, Kim S, Kim W
J Phys Chem A
. 2023 Apr;
127(17):3883-3893.
PMID: 37094552
Various real-space methods optimized on massive parallel computers have been developed for efficient large-scale density functional theory (DFT) calculations of materials and biomolecules. The iterative diagonalization of the Hamiltonian matrix...