New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Unimol预测新分子 #169

Open

wklix opened this issue Oct 24, 2023 · 2 comments

wklix commented Oct 24, 2023

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

Contributor

Naplessss commented Oct 24, 2023 •

edited

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

Author

wklix commented Oct 24, 2023

谢谢您的及时回复和宝贵意见

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment