De novo drug design using reinforcement learning with graph-based deep generative models
Recommended citation: Romeo Atance, Sara et al. (2022) "De novo drug design using reinforcement learning with graph-based deep generative models." J. Chem. Inf. Model. link
Machine learning provides effective computational tools for exploring the chemical space via deep generative models. Here, we propose a new reinforcement learning scheme to fine-tune graph-based deep generative models for de novo molecular design tasks.
Recommended citation: Romeo Atance, Sara et al. (2022) “De novo drug design using reinforcement learning with graph-based deep generative models.” J. Chem. Inf. Model.