以SMILES为输入生成优化后的分子相关文章

1、optimization of molecules via deep reinforcement learning：

需要重新训练模型

GitHub - aksub99/MolDQN-pytorch: A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

2、★ Augmenting genetic algorithms with deep neural networks for exploring the chemical space：

https://github.com/aspuru-guzik-group/GA

3、Multi-Objective Molecule Generation using Interpretable Substructures：

GitHub - wengong-jin/multiobj-rationale: Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)