Effective generation of heavy-atom-free triplet photosensitizers containing multiple intersystem crossing mechanisms based on deep learning
This work proposes a novel strategy that incorporates two models: a fragment-based model (Frag-MD) and a character-based model (MD), both integrating a conditional transformer, recurrent neural networks, and reinforcement learning that holds the potential to establish a new paradigm for discovering novel PSs applicable in PDT.
Kepeng Chen, Xiaoting Zhang, Ji-Ke Wang et al.
· Chemical Science · 4 citations