| Collective Variable Free Transition Path Sampling with Generative Flow Network K Seong, S Park, S Kim, WY Kim, S Ahn arXiv preprint arXiv:2405.19961, 2024 | | 2024 |
| NCIDiff: Non-covalent Interaction-generative Diffusion Model for Improving Reliability of 3D Molecule Generation Inside Protein Pocket J Lee, W Zhung, WY Kim arXiv preprint arXiv:2405.16861, 2024 | | 2024 |
| 3D molecular generative framework for interaction-guided drug design W Zhung, H Kim, WY Kim Nature Communications 15 (1), 2688, 2024 | 4* | 2024 |
| DeepBioisostere: Discovering Bioisosteres with Deep Learning for a Fine Control of Multiple Molecular Properties H Kim, S Moon, W Zhung, J Lim, WY Kim arXiv preprint arXiv:2403.02706, 2024 | | 2024 |
| GeoTMI: predicting quantum chemical property with easy-to-obtain geometry via positional denoising H Kim, J Woo, S KIM, S Moon, JH Kim, WY Kim Advances in Neural Information Processing Systems 36, 2024 | 2 | 2024 |
| Deep Learning-Based Chemical Similarity for Accelerated Organic Light-Emitting Diode Materials Discovery H Kim, K Lee, JH Kim, WY Kim Journal of Chemical Information and Modeling 64 (3), 677-689, 2024 | | 2024 |
| Diffusion-based generative AI for exploring transition states from 2D molecular graphs S Kim, J Woo, WY Kim Nature Communications 15 (1), 341, 2024 | 6 | 2024 |
| Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies S Moon, W Zhung, WY Kim Wiley Interdisciplinary Reviews: Computational Molecular Science 14 (1), e1705, 2024 | | 2024 |
| Accelerated chemical science with AI S Back, A Aspuru-Guzik, M Ceriotti, G Gryn'ova, B Grzybowski, GH Gu, ... Digital Discovery 3 (1), 23-33, 2024 | 18 | 2024 |
| PIGNet2: a versatile deep learning-based protein–ligand interaction prediction model for binding affinity scoring and virtual screening S Moon, SY Hwang, J Lim, WY Kim Digital Discovery 3 (2), 287-299, 2024 | 9* | 2024 |
| Critical role of electrons in the short lifetime of blue OLEDs J Kim, J Kim, Y Kim, Y Son, Y Shin, HJ Bae, JW Kim, S Nam, Y Jung, ... Nature Communications 14 (1), 7508, 2023 | | 2023 |
| PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling S Seo, WY Kim arXiv e-prints, arXiv: 2310.00681, 2023 | 1 | 2023 |
| pyMCD: Python package for searching transition states via the multicoordinate driven method K Lee, JH Kim, WY Kim Computer Physics Communications 291, 108831, 2023 | 2 | 2023 |
| C3Net: interatomic potential neural network for prediction of physicochemical properties in heterogenous systems S Lee, J Lim, WY Kim arXiv preprint arXiv:2309.15334, 2023 | | 2023 |
| DFRscore: deep learning-based scoring of synthetic complexity with drug-focused retrosynthetic analysis for high-throughput virtual screening H Kim, K Lee, C Kim, J Lim, WY Kim Journal of Chemical Information and Modeling 64 (7), 2432-2444, 2023 | 4 | 2023 |
| Gaussian-Approximated Poisson Preconditioner for Iterative Diagonalization in Real-Space Density Functional Theory J Woo, S Kim, WY Kim The Journal of Physical Chemistry A 127 (17), 3883-3893, 2023 | 1 | 2023 |
| Molecular generative model via retrosynthetically prepared chemical building block assembly S Seo, J Lim, WY Kim Advanced Science 10 (8), 2206674, 2023 | 20 | 2023 |
| Dynamic Precision Approach for Accelerating Large-Scale Eigenvalue Solvers in Electronic Structure Calculations on Graphics Processing Units J Woo, S Kim, WY Kim Journal of Chemical Theory and Computation 19 (5), 1457-1465, 2023 | 2 | 2023 |
| Light-induced Chiral Self-assembly of Achiral Triphenylamines with Controlled Number of Hydrogen Bondings D Kim, T Kim, Y Kim, WY Kim, M Seo, H Lee, SY Kim | | 2022 |
| Effect of molecular representation on deep learning performance for prediction of molecular electronic properties JH Kim, H Kim, WY Kim Bulletin of the Korean Chemical Society 43 (5), 645-649, 2022 | 2 | 2022 |
Kwang S. KimChemistry, Ulsan National Institute of Science and Technology (UNIST)在 unist.ac.kr 的电子邮件经过验证
