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ZJU-Fangyin committed May 9, 2023
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Expand Up @@ -77,8 +77,8 @@ This project mainly contains the following parts.
# 🚀 Quick start

If you want to use our pre-trained model directly for molecular property prediction, please run the following command:
```
$ bash finetune.sh
```sh
>> bash finetune.sh
```

| Parameter | Description | Default Value |
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Note that if you change the `data_path`, don't forget to change the corresponding `metric`, `dataset_type` and `split_type`! For example:
```
python train.py \
```sh
>> python train.py \
--data_path ./data/qm7.csv \
--metric 'mae' \
--dataset_type regression \
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### Contrastive-based pre-training
We collect 250K unlabeled molecules sampled from the ZINC 15 datasets to pre-train KANO. The pre-training data can be found in [`data/zinc15_250K.csv`](data/zinc15_250K.csv). If you want to pre-train the model with the pre-training data, please run:

```
$ python pretrain.py --exp_name 'pre-train' --exp_id 1 --step pretrain
```sh
>> python pretrain.py --exp_name 'pre-train' --exp_id 1 --step pretrain
```

| Parameter | Description | Default Value |
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