[Example] Add AI4Chem example IFM(nips2023) #1002
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- if not change 't' to 'T', run check cannot be passed
- train val func impl
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HydrogenSulfate
requested changes
Oct 10, 2024
examples/ifm/conf/ifm.yaml
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| hydra: | ||
| run: | ||
| # dynamic output directory according to running time and override name | ||
| dir: outputs_ifm/doc_metric #${now:%Y-%m-%d}/${now:%H-%M-%S}/${hydra.job.override_dirname} | ||
| job: | ||
| name: ${mode} # name of logfile | ||
| chdir: false # keep current working directory unchanged | ||
| config: | ||
| override_dirname: | ||
| exclude_keys: | ||
| - TRAIN.checkpoint_path | ||
| - TRAIN.pretrained_model_path | ||
| - EVAL.pretrained_model_path | ||
| - mode | ||
| - output_dir | ||
| - log_freq | ||
| sweep: | ||
| # output directory for multirun | ||
| dir: ${hydra.run.dir} | ||
| subdir: ./ | ||
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| hydra: | |
| run: | |
| # dynamic output directory according to running time and override name | |
| dir: outputs_ifm/doc_metric #${now:%Y-%m-%d}/${now:%H-%M-%S}/${hydra.job.override_dirname} | |
| job: | |
| name: ${mode} # name of logfile | |
| chdir: false # keep current working directory unchanged | |
| config: | |
| override_dirname: | |
| exclude_keys: | |
| - TRAIN.checkpoint_path | |
| - TRAIN.pretrained_model_path | |
| - EVAL.pretrained_model_path | |
| - mode | |
| - output_dir | |
| - log_freq | |
| sweep: | |
| # output directory for multirun | |
| dir: ${hydra.run.dir} | |
| subdir: ./ | |
| defaults: | |
| - ppsci_default | |
| - TRAIN: train_default | |
| - TRAIN/ema: ema_default | |
| - TRAIN/swa: swa_default | |
| - EVAL: eval_default | |
| - INFER: infer_default | |
| - hydra/job/config/override_dirname/exclude_keys: exclude_keys_default | |
| - _self_ | |
| hydra: | |
| run: | |
| # dynamic output directory according to running time and override name | |
| dir: outputs_ifm/doc_metric #${now:%Y-%m-%d}/${now:%H-%M-%S}/${hydra.job.override_dirname} | |
| job: | |
| name: ${mode} # name of logfile | |
| chdir: false # keep current working directory unchanged | |
| sweep: | |
| # output directory for multirun | |
| dir: ${hydra.run.dir} | |
| subdir: ./ | |
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| class IFMMoeDataset(io.Dataset): | ||
| """Dataset for `MeshAirfoil`. |
| return (num_indices - num_pos) / num_pos | ||
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| class IFMMoeDataset(io.Dataset): |
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请删除IFMMoeDataset内有关MeshAirfoil的文本，MeshAirfoil是翼型数据集，与化学无关
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| # super().__init__() | ||
| pass |
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| # super().__init__() | |
| pass | |
| super().__init__() |
| self.mask = ~np.isnan(Ys) * 1.0 | ||
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| def __len__(self): | ||
| pass |
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| pass |
examples/ifm/ednn_utils.py
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| return tn, fp, fn, tp, se, sp, acc, mcc, auc_prc, auc_roc | ||
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| class Meter(object): |
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| class Meter(object): | |
| class Meter: |
examples/ifm/ednn_utils.py
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| return self.mcc() | ||
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| class MyDataset(object): |
examples/ifm/ednn_utils.py
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| def collate_fn(data_batch): | ||
| Xs, Ys, masks = map(list, zip(*data_batch)) | ||
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| Xs = paddle.stack(Xs, axis=0) | ||
| Ys = paddle.stack(Ys, axis=0) | ||
| masks = paddle.stack(masks, axis=0) | ||
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| return Xs, Ys, masks | ||
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| def set_random_seed(seed=0): | ||
| random.seed(seed) | ||
| np.random.seed(seed) | ||
| paddle.manual_seed(seed) # 为CPU设置种子用于生成随机数 | ||
| if paddle.cuda.is_available(): | ||
| paddle.cuda.manual_seed(seed) # 为当前GPU设置随机种子 |
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这两个函数是否与其他文件中的重复了？
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本文件是否可以删除？看起来每个函数在其他文件中都有实现
examples/ifm/ifm.py
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| model, | ||
| output_dir=cfg.output_dir, | ||
| log_freq=cfg.log_freq, | ||
| seed=cfg.seed, |
HydrogenSulfate
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| inputs (int): Input dim. | ||
| hidden_units (List[int]): Units num in hidden layers. | ||
| outputs (int): Output dim. | ||
| dp_ratio (float): Dropout ratio. | ||
| first_omega_0 (float): Frequency factor used in first layer. | ||
| hidden_omega_0 (float): Frequency factor used in hidden layer. | ||
| reg (bool): Regularization flag. |
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参数相比Args，要增加四个空格的缩进
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| def init_parameter_uniform( | ||
| parameter: paddle.base.framework.EagerParamBase, n: int | ||
| ) -> None: | ||
| ppsci.utils.initializer.uniform_(parameter, -1 / np.sqrt(n), 1 / np.sqrt(n)) | ||
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examples/ifm/ednn_utils.py里的init_parameter_uniform函数是不是可以删除，另一个文件有这个函数，并且ednn_utils.py里的函数并没有被使用。
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PR types
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Others : Add new AI4Chem example.
Describe
Add new AI4Chem example including code and docs.