BioinformaticsbioRxivPreprint
Testing the Limits of SMILES-based De Novo Molecular Generation with Curriculum and Deep Reinforcement Learning
Maranga Mokaya, Fergus Imrie, Willem P. van Hoorn…·Charlotte Mary Deane
This paper evaluates RNN-based de novo molecular generation under limited training data and proposes a curriculum learning approach to improve diversity and control, while highlighting limitations of SMILES representations.