Unimol预测新分子

[wklix]

Unimol是否可以完成输入是smiles,输出也是smiles，用来预测出新分子

[Naplessss]

we do not test smiles generation in this version, you can use unimol as encoder backbone ( i think this should be work well.) with molecule generation framework such as VAE, GAN, Diffusion etc. some reference may be helpful: MolGAN: https://arxiv.org/pdf/1805.11973 ;https://github.com/nicola-decao/MolGAN VAE: https://arxiv.org/pdf/2010.08687 Diffusion: https://proceedings.mlr.press/v162/hoogeboom22a.html

[wklix]

谢谢您的及时回复和宝贵意见