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.
Authors
- Yusung Ok (ORCID: https://orcid.org/0000-0002-4089-6396)
- Youngjune Park
Institutions
- Gwangju Institute of Science and Technology (KR)
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
Funders
- National Research Foundation
- Pohang University of Science and Technology
- National Research Foundation of Korea
- Ministry of Science and ICT, South Korea