Skip to content

Commit

Permalink
doc: final citation of NatComm paper
Browse files Browse the repository at this point in the history
  • Loading branch information
jannisborn authored Nov 22, 2023
1 parent 0ed6b80 commit 6820b45
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion README.md
Original file line number Diff line number Diff line change
Expand Up @@ -30,7 +30,7 @@ In sum, GT4SD provides RT models pretrained on:
- **small molecules**: single (`qed`, `esol`, `crippen_logp`) or multiple (`logp_and_synthesizability`, `cosmo_acdl`, `pfas`) properties. All those models use SELFIES apart from `crippen_logp` which uses SMILES.
- **proteins**: `stability`
- **chemical reactions**: `uspto` (using reaction SMILES)
- **polymers**: `rop_catalyst` and `block_copolymer`, both described in [Park et al., (2022; ChemRxiv)](https://chemrxiv.org/engage/chemrxiv/article-details/62b60865e84dd185e60214af). The `block_copolymer` model uses the CMDL described in [Park et al., (2022; ChemRxiv)](https://chemrxiv.org/engage/chemrxiv/article-details/62b60865e84dd185e60214af).
- **polymers**: `rop_catalyst` and `block_copolymer` are both described in [Park et al., (2023; *Nature Communications*)](https://www.nature.com/articles/s41467-023-39396-3). The `rop_catalyst` uses conventional SELFIES but the `block_copolymer` model uses a novel polymer language called CMDL described also in [Park et al., (2023; *Nature Communications*)](https://www.nature.com/articles/s41467-023-39396-3).

A jupyter notebook with a toy usecase on adapting a molecule toward solubility is provided in [GT4SD](https://github.com/GT4SD/gt4sd-core/blob/main/notebooks/regression-transformer-demo.ipynb) too.
If you use [GT4SD](https://github.com/GT4SD/gt4sd-core), you can generate molecules like this:
Expand Down

0 comments on commit 6820b45

Please sign in to comment.