Data-driven discovery of methane hydrate promoters

Methane hydrates require extreme conditions, and promoter discovery remains largely empirical. We develop a multimodal deep-learning framework that predicts methane-hydrate equilibrium pressures from molecular structure. Trained on over eighty promoters, the model extrapolates beyond its domain and prospectively identifies ethylene sulfite as a new thermodynamic promoter, experimentally validated within 1 MPa accuracy while forming structure II hydrates.

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Publication Details

Journal
npj Computational Materials
Published
2026-01-29
DOI
https://doi.org/10.1038/s41524-026-01978-2
Primary Topic
Methane Hydrates and Related Phenomena
Type
article
Field-Weighted Citation Impact
0.00

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article

Data-driven discovery of methane hydrate promoters

Yusung Ok, Youngjune Park
npj Computational Materials
Methane Hydrates and Related Phenomena
article

Data-driven discovery of methane hydrate promoters

Yusung Ok, Youngjune Park
article en

Abstract

Methane hydrates require extreme conditions, and promoter discovery remains largely empirical. We develop a multimodal deep-learning framework that predicts methane-hydrate equilibrium pressures from molecular structure. Trained on over eighty promoters, the model extrapolates beyond its domain and prospectively identifies ethylene sulfite as a new thermodynamic promoter, experimentally validated within 1 MPa accuracy while forming structure II hydrates.

npj Computational MaterialsVol. 12(1)
Gwangju Institute of Science and Technology (KR)
National Research Foundation, Pohang University of Science and Technology, National Research Foundation of Korea, Ministry of Science and ICT, South Korea
Openalex Percentile: Top 76%
Methane Hydrates and Related Phenomena
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