search

tsudalab / ChemTS

Molecule Design using Monte Carlo Tree Search with Neural Rollout
153 stars 52 forks source link

HOMO/LUMO and Energy Prediction #10

Closed weiwen6 closed 4 years ago

weiwen6 commented 4 years ago

Hi,

Thank you so much for sharing this wonderful project. It is truly very interesting. Can you please provide a tutorial about how to calculate the HOMO/LUMO and Energy Prediction optimization and generation that you described?

Thanks

yangxiufengsia commented 4 years ago

Hi, There are several methods can calculate the HOMO/LUMO and Energy: 1) You can make a regression model by using the available training data(prepared data with smiles, homo/lumo, energy). Then you can replace the rdkit with trained regression model to optimize homo/lumo and energy during molecule generation.

2) you can use DFT to calculate HOMO/LUMO and Energy properties. And replace rdkit with DFT, please check this paper: https://pubs.acs.org/doi/10.1021/acscentsci.8b00213.

Hope this can help you.