Materials Discovery with Extreme Properties via Reinforcement Learning-Guided Combinatorial Chemistry

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.

valid

Optimal Planning of Hybrid Energy Storage Systems using Curtailed Renewable Energy through Deep Reinforcement Learning

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.

Decision Making energy management +2

Generative Chemical Transformer: Neural Machine Learning of Molecular Geometric Structures from Chemical Language via Attention

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.