De novo drug design using reinforcement learning with graph-based deep generative models

Published in JCIM, 2022

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

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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.