Design and virtual screening of donor and non-fullerene acceptor for organic solar cells using long short-term memory model
- Long-Fei LvCairong Zhang Hong‐Shan Chen
- 2024
Materials Science
In organic solar cells (OSCs), electron donor-acceptor materials are key factors influencing device performance. However, traditional experimental methods for developing new, high-performance…
Integrating deep learning and symbolic regression for molecular design and virtual screening of organic solar cells
- Long-Fei LvCairong Zhang Hong‐Shan Chen
- 12 December 2025
Materials Science, Chemistry
This approach provides theoretical guidance for the discovery of organic photovoltaic materials and may accelerate the development of high-performance OSCs, but also can be generalized to functional molecular design.
High throughput molecular design of electron donors and non-fullerene acceptors using machine learning combined with substructure importance
- Cairong ZhangLong-Fei Lv Hong‐Shan Chen
- 2025
Materials Science, Chemistry
The electron donor and acceptor materials in active layer critically influence organic solar cells (OSCs) performance. However, traditional experimental methods for discovering high-performance…
Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks
- Li FuLong-Fei LvFan ZhangSi ZhouWeiwei GaoJijun Zhao
- 6 January 2026
Chemistry, Materials Science
A high-throughput screening framework that integrates a graph neural network (GNN) with multi-level validation to accelerate the discovery of SF-active molecules and identifies 180 potential SF molecules along with more than 1000 conformers is introduced.