Skip to content

Commit dc4e506

Browse files
authored
Update README.md
1 parent db2662e commit dc4e506

1 file changed

Lines changed: 9 additions & 12 deletions

File tree

README.md

Lines changed: 9 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -76,9 +76,10 @@ export UNIMOL_WEIGHT_DIR=/path/to/your/weights/dir/
7676
- 2024-07-23: User experience improvements: Add `UNIMOL_WEIGHT_DIR`.
7777
- 2024-06-25: unimol_tools has been publish to pypi! Huggingface has been used to manage the pretrain models.
7878
- 2024-06-20: unimol_tools v0.1.0 released, we remove the dependency of Uni-Core. And we will publish to pypi soon.
79-
- 2024-03-20: unimol_tools documents is available at https://unimol.readthedocs.io/en/latest/
79+
- 2024-03-20: unimol_tools documents is available at https://unimol-tools.readthedocs.io/en/latest/
8080

81-
## molecule property prediction
81+
## Examples
82+
### Molecule property prediction
8283
```python
8384
from unimol_tools import MolTrain, MolPredict
8485
clf = MolTrain(task='classification',
@@ -94,7 +95,7 @@ pred = clf.fit(data = data)
9495
clf = MolPredict(load_model='../exp')
9596
res = clf.predict(data = data)
9697
```
97-
## unimol molecule and atoms level representation
98+
### Molecule representation
9899
```python
99100
import numpy as np
100101
from unimol_tools import UniMolRepr
@@ -109,16 +110,12 @@ print(np.array(unimol_repr['cls_repr']).shape)
109110
print(np.array(unimol_repr['atomic_reprs']).shape)
110111
```
111112

112-
Please kindly cite our papers if you use the data/code/model.
113+
## Credits
114+
We thanks all contributors from the community for their suggestions, bug reports and chemistry advices. Currently unimol-tools is maintained by Yaning Cui, Xiaohong Ji, Zhifeng Gao from DP Technology and AI for Science Insitution, Beijing.
115+
116+
Please kindly cite our papers if you use this tools.
113117
```
114-
@inproceedings{
115-
zhou2023unimol,
116-
title={Uni-Mol: A Universal 3D Molecular Representation Learning Framework},
117-
author={Gengmo Zhou and Zhifeng Gao and Qiankun Ding and Hang Zheng and Hongteng Xu and Zhewei Wei and Linfeng Zhang and Guolin Ke},
118-
booktitle={The Eleventh International Conference on Learning Representations },
119-
year={2023},
120-
url={https://openreview.net/forum?id=6K2RM6wVqKu}
121-
}
118+
122119
@article{gao2023uni,
123120
title={Uni-qsar: an auto-ml tool for molecular property prediction},
124121
author={Gao, Zhifeng and Ji, Xiaohong and Zhao, Guojiang and Wang, Hongshuai and Zheng, Hang and Ke, Guolin and Zhang, Linfeng},

0 commit comments

Comments
 (0)