Graph-based intermolecular interaction prediction enables rational design of co-crystals
An interaction energy-driven criterion for co-crystal screening was developed, leveraging a high-precision graph neural network-based interaction energy predictor to significantly enhance screening efficiency.
Authors
- Ruihui Wang (ORCID: https://orcid.org/0000-0003-2906-9848)
- Siwei Song (ORCID: https://orcid.org/0000-0003-2528-8728)
- Honglei Xia
- Xiurong Yang (ORCID: https://orcid.org/0000-0003-0021-5135)
- Qinghua Zhang (ORCID: https://orcid.org/0000-0002-4162-7155)
- Ying Wang (ORCID: https://orcid.org/0000-0003-1660-2578)
- Yi Wang (ORCID: https://orcid.org/0000-0003-1875-6597)
- Ling Pan (ORCID: https://orcid.org/0000-0003-1371-1672)
Institutions
- Northwestern Polytechnical University (CN)
Publication Details
- Journal
- Journal of Materials Chemistry A
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5ta02975a
- Citations
- 2
- Primary Topic
- Crystallography and molecular interactions
- Type
- article
- Field-Weighted Citation Impact
- 3.51
Funders
- National Natural Science Foundation of China
- Northwestern Polytechnical University
- Fundamental Research Funds for the Central Universities