Open access
Sep 2026
Property-Conditioned Transformer Language Model for De Novo Molecular Generation Using Self-Referencing Embedded Strings.
Transformer-based molecular language models have demonstrated strong capabilities for de novo molecular generation by modeling chemical structures as token sequences. However, controllable generation of molecules with desired physicochemical properties remains challenging without reinforcement learning (RL) or post-gen...
Ashish Patel, Rajesh A. Maheshwari, Atul Patel et al.
· Molecular Informatics · 0 citations