1 code implementation • 21 Mar 2023 • Hyunseung Kim, Haeyeon Choi, Dongju Kang, Won Bo Lee, Jonggeol Na
In an experiment aimed at discovering molecules that hit seven extreme target properties, our model discovered 1, 315 of all target-hitting molecules and 7, 629 of five target-hitting molecules out of 100, 000 trials, whereas the probability distribution-learning models failed.
1 code implementation • 12 Dec 2022 • Dongju Kang, Doeun Kang, Sumin Hwangbo, Haider Niaz, Won Bo Lee, J. Jay Liu, Jonggeol Na
Energy management systems (EMS) are becoming increasingly important in order to utilize the continuously growing curtailed renewable energy.
no code implementations • 27 Oct 2021 • Ji Woong Yu, Min Young Ha, Bumjoon Seo, Won Bo Lee
The combination of neural network potential (NNP) with molecular simulations plays an important role in an efficient and thorough understanding of a molecular system's potential energy surface (PES).
2 code implementations • 27 Feb 2021 • Hyunseung Kim, Jonggeol Na, Won Bo Lee
GCT generates highly realistic chemical strings that satisfy both chemical and linguistic grammar rules.