Generative Design of Singlet Fission Materials Leveraging a Fragment-oriented Database

Key Points

• Generative design methods improve identification of singlet fission candidates, enhancing material discovery.
• High-throughput virtual screening identified viable molecular candidates using a dataset of 116,687 synthesizable molecules.
• Fragment-based approaches leverage database structures for efficient searches in molecular candidate identification.
• These methods highlight the potential for optimizing singlet fission materials for better energy applications.