钙钛矿太阳能电池人工神经网络ppsci实现 #1055

ZhangPassion · 2024-12-30T16:05:38Z

PR types

New features

PR changes

Add perovskite solar cells neural network model (psc_nn.py)
Add configuration file for the model (psc_nn.yaml)
Implement hyperparameter optimization using Optuna
Add evaluation and visualization functionality

Describe

This PR implements a neural network model for predicting the short-circuit current density (Jsc) of perovskite solar cells. Key features include:

Model Architecture:
- Multi-layer perceptron (MLP) with configurable layers and units
- Hyperparameter optimization using Optuna
- Support for multiple optimizers (Adam, RMSProp, SGD)
Training Features:
- Weighted MSE loss function
- Learning rate scheduling with warmup
- Evaluation during training
- Model checkpointing
Evaluation:
- Multiple metrics (RMSE, R2, MAPE)
- Results visualization
- Model validation
Configuration:
- YAML-based configuration
- Flexible hyperparameter settings
- Separate train/eval modes

CLAassistant · 2024-12-30T16:05:46Z

All committers have signed the CLA.

HydrogenSulfate

感谢提交PR，有几点PR相关的问题：

请使用pre-commit对代码进行格式化
除了mkdocs之外，请同步更新README.md和index.md内的案例列表

HydrogenSulfate

ML_Pipeline文件夹名字建议改一下，如perovskite_solar_cells

HydrogenSulfate · 2024-12-31T03:13:09Z

docs/zh/examples/params/solar_cell_pretrained.pdparams

该文件已经上传，请将所有相关的路径替换为以下url：
https://paddle-org.bj.bcebos.com/paddlescience/models/PerovskiteSolarCells/solar_cell_pretrained.pdparams

HydrogenSulfate · 2024-12-31T03:15:52Z

examples/ML_Pipeline/conf/nn_optuna_ppsci.yaml

文件名建议改为相关明确的，nn_optuna_ppsci看不出来是什么案例的配置文件

HydrogenSulfate · 2024-12-31T03:17:44Z

examples/ML_Pipeline/NN.py

+   )
+
+def create_validator(input_dict, batch_size, name="validator"):
+   """创建评估器"""


注释建议改为英文

HydrogenSulfate · 2024-12-31T03:18:28Z

docs/zh/examples/NN.md

文件名建议改为案例相关的名字，比如perovskite_solar_cells之类的

HydrogenSulfate · 2024-12-31T03:31:24Z

docs/zh/examples/images/ML/En.png

文件名使用小写，并且改成有意义的名字，如overview、pipeline

HydrogenSulfate · 2024-12-31T03:32:02Z

examples/ML_Pipeline/NN.py

同样的文件名问题

HydrogenSulfate · 2024-12-31T03:33:49Z

examples/ML_Pipeline/NN.py

+           "sampler": {
+               "name": "BatchSampler",
+               "drop_last": False,
+               "shuffle": False,
+           },


69-73这个sampler字段在drop_last和shuffle都是false情况下，可以删掉

HydrogenSulfate · 2024-12-31T03:36:01Z

examples/ML_Pipeline/conf/nn_optuna_ppsci.yaml

+mode: "train"
+seed: 42
+output_dir: "./output"
+


文件开头建议加上如下的配置：

PaddleScience/examples/allen_cahn/conf/allen_cahn_piratenet.yaml

Lines 1 to 24 in ee2d77c

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_allen_cahn_piratenet/${now:%Y-%m-%d}/${now:%H-%M-%S}/${hydra.job.override_dirname}

job:

name: ${mode} # name of logfile

chdir: false # keep current working directory unchanged

callbacks:

init_callback:

_target_: ppsci.utils.callbacks.InitCallback

sweep:

# output directory for multirun

dir: ${hydra.run.dir}

subdir: ./

HydrogenSulfate · 2024-12-31T03:36:21Z

examples/ML_Pipeline/conf/nn_optuna_ppsci.yaml

+eval:
+  batch_size: 64
+  eval_with_no_grad: true
+  pretrained_model_path: null  # 预训练模型路径，可以是本地路径或URL


注释建议改为英文

HydrogenSulfate · 2024-12-31T03:36:59Z

examples/ML_Pipeline/NN.py

+    print("Starting training...")
+    ppsci.utils.misc.set_random_seed(cfg.seed)
+    logger.init_logger("ppsci", osp.join(cfg.output_dir, f"{cfg.mode}.log"), "info")
+
+    if not os.path.exists(cfg.output_dir):
+        os.makedirs(cfg.output_dir)
+


这里可以删除，配置文件中添加了callback字段后，会自动创建output_dir

HydrogenSulfate · 2024-12-31T03:37:18Z

examples/ML_Pipeline/NN.py

+            eval_during_train=True,
+            eval_freq=5,
+            save_freq=10,
+            eval_with_no_grad=True,
+            log_freq=50,


这些字段建议移动到yaml中，由yaml控制

HydrogenSulfate · 2024-12-31T03:37:35Z

examples/ML_Pipeline/NN.py

+        eval_freq=5,
+        save_freq=10,
+        eval_with_no_grad=cfg.eval.eval_with_no_grad,
+        log_freq=50,


HydrogenSulfate · 2024-12-31T03:37:50Z

examples/ML_Pipeline/NN.py

+    print("Starting evaluation...")
+    ppsci.utils.misc.set_random_seed(cfg.seed)
+    logger.init_logger("ppsci", osp.join(cfg.output_dir, f"{cfg.mode}.log"), "info")
+


同上，可删除

HydrogenSulfate · 2025-01-02T07:01:48Z

@ZhangPassion pre-commit运行时需要指定--files为你的修改文件examples/perovskite_solar_cells，否则jointContribution文件夹下也会受到影响，可以通过git checkout develop jointContribution还原这个文件夹的改动。

HydrogenSulfate · 2025-01-02T07:02:19Z

@ZhangPassion 完善一下PR描述，

HydrogenSulfate · 2025-01-02T07:13:50Z

examples/perovskite_solar_cells/conf/psc_nn.yaml

+
+mode: "train"
+seed: 42
+output_dir: "./output"


Suggested change

output_dir: "./output"

output_dir: ${hydra:run.dir}

HydrogenSulfate · 2025-01-02T07:14:42Z

examples/perovskite_solar_cells/conf/psc_nn.yaml

+  warmup_epoch: 2
+  warmup_start_lr: 1.0e-6


Suggested change

warmup_epoch: 2

warmup_start_lr: 1.0e-6

warmup_epoch: 2

warmup_start_lr: 1.0e-6

HydrogenSulfate · 2025-01-02T07:15:25Z

examples/perovskite_solar_cells/psc_nn.py

+        gamma=0.95,
+        decay_steps=5,
+        warmup_epoch=2,
+        warmup_start_lr=1.0e-6,


这里请使用cfg的配置

paddle-bot · 2025-01-06T06:43:58Z

Thanks for your contribution!

…ence into dev_model

钙钛矿太阳能电池人工神经网络ppsci实现

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paddle-bot bot added the contributor label Dec 30, 2024

HydrogenSulfate reviewed Dec 31, 2024

View reviewed changes

ZhangPassion and others added 2 commits January 1, 2025 11:36

feat: add perovskite solar cells model with hyperparameter optimization

3dc91d3

Merge branch 'develop' into dev_model

6c5dbcc

HydrogenSulfate reviewed Jan 2, 2025

View reviewed changes

ZhangPassion added 2 commits January 9, 2025 00:36

feat: add perovskite solar cells model with hyperparameter optimization

305b188

Merge branch 'dev_model' of https://github.com/ZhangPassion/PaddleSci…

0e57d92

…ence into dev_model

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钙钛矿太阳能电池人工神经网络ppsci实现 #1055

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paddle-bot bot commented Jan 6, 2025

	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_allen_cahn_piratenet/${now:%Y-%m-%d}/${now:%H-%M-%S}/${hydra.job.override_dirname}
	job:
	name: ${mode} # name of logfile
	chdir: false # keep current working directory unchanged
	callbacks:
	init_callback:
	_target_: ppsci.utils.callbacks.InitCallback
	sweep:
	# output directory for multirun
	dir: ${hydra.run.dir}
	subdir: ./

钙钛矿太阳能电池人工神经网络ppsci实现 #1055

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