【MIIT program】add GDI-NN models by dcx183-maker · Pull Request #294 · PaddlePaddle/PaddleMaterials

dcx183-maker · 2026-06-16T11:23:23Z

GE-GNN Binary Activity Coefficient Prediction

Added

GEGNN: predicts binary-mixture log activity coefficients from excess Gibbs free energy.
BinaryActivityDataset: PaddleMaterials-style dataset using the standard path interface.
GE-GNN training configuration, reproducibility README, prediction entry, and Paddle unit tests.

Dataset

BinaryActivityDataset accepts path for the binary-mixture CSV. When the file is absent, it is downloaded through the shared PaddleMaterials dataset cache (~/.paddlemat/datasets); the sibling solvent_list.csv is loaded from the same directory. No datasets or checkpoints are included in this PR.

The default config path can be overridden with PPMAT_DATA_PATH. Dataset layout and required CSV columns are documented in property_prediction/configs/gegnn/README.md.

Validation

python -m compileall passed for the modified Python files.
YAML configuration parsing passed.
git diff --check passed.
pytest -q test/test_gegnn.py is currently blocked during test collection by the local environment: paddle_scatter does not export scatter. No test result is claimed from this environment.

Scope

This PR contains only GE-GNN dataset, model, configuration, documentation, prediction integration, and Paddle test changes. It excludes traffic metrics, workflows, architecture documentation, Torch cross-framework tests, data/checkpoint artifacts, and hard-coded local paths.

CLAassistant · 2026-06-16T11:24:19Z

All committers have signed the CLA.

leeleolay · 2026-06-18T03:15:19Z

辛苦人工检查下提交代码也按照该规范检查下#258

dcx183-maker · 2026-07-09T03:08:15Z

重新修改上传

paddle-bot · 2026-07-13T22:50:00Z

Thanks for your contribution!

dcx183-maker · 2026-07-16T06:18:57Z

已同步最新 develop 并解决冲突，GDI-NN 聚焦测试已通过。

leeleolay · 2026-07-16T07:36:40Z

    pid = os.getpid()
    pgid = os.getpgid(os.getpid())
-    print("main proc {} exit, kill process group " "{}".format(pid, pgid))
+    logger.warning("Main process %s exiting; killing process group %s.", pid, pgid)


为什么改动

leeleolay · 2026-07-16T07:36:46Z

+    logger.warning("Main process %s exiting; killing process group %s.", pid, pgid)
    os.killpg(pgid, signal.SIGKILL)

+


leeleolay · 2026-07-16T07:37:32Z

该文件不符合套件内已有dataset规范

leeleolay · 2026-07-16T07:38:01Z

leeleolay · 2026-07-16T07:38:22Z

不符合规范

leeleolay · 2026-07-16T07:38:33Z

不符合规范

leeleolay · 2026-07-16T07:38:45Z

dcx183-maker · 2026-07-17T03:32:59Z

麻烦再看一下

leeleolay · 2026-07-29T06:35:48Z

冲突需解决

leeleolay · 2026-07-29T06:36:51Z

没有按照已有的数据集格式来写

Integrate Paddle-native GE-GNN training, inference, configuration, and documentation for binary activity coefficients.

Use the standard path-based dataset interface and shared PaddleMaterials data cache.

Keep the shared collator module unchanged because the GE-GNN collator is resolved from its dataset module.

Describe the data file mapping for the published GE-GNN resources.

leeleolay · 2026-08-11T09:03:46Z

重构了部分基础组件，移动了推理器的位置，辛苦基于新的开发和尝试 @dcx183-maker

Resolve the develop merge conflicts while preserving the GE-GNN dataset, model, binary-mixture inference, configuration, and tests. Keep the new predictor locations and expose the collator through the shared loader interface.

leeleolay · 2026-08-18T03:02:30Z

+    dataset:
+      __class_name__: BinaryActivityDataset
+      __init_params__:
+        path: "${oc.env:PPMAT_DATA_PATH,./data/binary_activity/output_binary_with_inf_all.csv}"


写法不合规

leeleolay · 2026-08-18T03:02:51Z

+    loader:
+      num_workers: 0
+      use_shared_memory: False
+      collate_fn: BinaryActivityCollator


使用default collator

leeleolay · 2026-08-18T03:03:16Z

+_DATA_URL = (
+    "https://paddle-org.bj.bcebos.com/paddlematerials/datasets/"
+    "thermodynamic_data_of_binary_mixtures/"
+)
+_DATA_FILE = "output_binary_with_inf_all.csv"
+_SOLVENT_FILE = "solvent_list.csv"


格式需纠正

leeleolay · 2026-08-18T03:03:53Z

+_SOLVENT_FILE = "solvent_list.csv"
+
+
+def smiles_to_pgl_graph(smiles, add_self_loop=True):


使用已有的构造graph的功能？参考下moleculargraph是否可以使用

leeleolay · 2026-08-18T03:05:03Z

参考mp20dataset.py格式，当前无cache功能，解析路径函数请复用已有的。合理的方式建议copy已有的再做小修改

Use standard molecular graph conversion and caching, default collation, and BasePredictor-compatible inference APIs.

Resolve predictor API conflicts while preserving GE-GNN binary-mixture inference.

dcx183-maker changed the title ~~feat: add GDI-NN models for binary activity coefficient prediction~~ add GDI-NN models for binary activity coefficient prediction Jun 16, 2026

dcx183-maker changed the title ~~add GDI-NN models for binary activity coefficient prediction~~ 【MIIT program】add GDI-NN models Jun 16, 2026

leeleolay added the MIIT Program label Jun 22, 2026

paddle-bot Bot added the contributor External developers label Jul 13, 2026

dcx183-maker force-pushed the add-gdinn branch from efe0227 to 6b2fd9d Compare July 16, 2026 06:09

leeleolay reviewed Jul 16, 2026

View reviewed changes

leeleolay force-pushed the develop branch from 01100f5 to f2ba169 Compare July 22, 2026 03:55

leeleolay reviewed Jul 29, 2026

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Comment thread ppmat/datasets/gegnn_dataset.py

leeleolay Jul 29, 2026

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没有按照已有的数据集格式来写

Add GE-GNN binary activity prediction

643831d

Integrate Paddle-native GE-GNN training, inference, configuration, and documentation for binary activity coefficients.

dcx183-maker force-pushed the add-gdinn branch from b112328 to 643831d Compare August 4, 2026 03:10

dcx183-maker added 3 commits August 4, 2026 11:22

Align GE-GNN dataset interface

e823238

Use the standard path-based dataset interface and shared PaddleMaterials data cache.

Remove unused GE-GNN collator import

0695d4f

Keep the shared collator module unchanged because the GE-GNN collator is resolved from its dataset module.

Document GE-GNN AI Studio data files

c8640dc

Describe the data file mapping for the published GE-GNN resources.

Merge develop and adapt GE-GNN to the predictor architecture

cda6392

Resolve the develop merge conflicts while preserving the GE-GNN dataset, model, binary-mixture inference, configuration, and tests. Keep the new predictor locations and expose the collator through the shared loader interface.

leeleolay reviewed Aug 18, 2026

View reviewed changes

dcx183-maker added 2 commits August 21, 2026 20:18

Align GE-GNN with PaddleMaterials interfaces

366e8d0

Use standard molecular graph conversion and caching, default collation, and BasePredictor-compatible inference APIs.

Merge latest PaddleMaterials develop

7f25d3a

Resolve predictor API conflicts while preserving GE-GNN binary-mixture inference.

		logger.warning("Main process %s exiting; killing process group %s.", pid, pgid)
		os.killpg(pgid, signal.SIGKILL)

		_SOLVENT_FILE = "solvent_list.csv"


		def smiles_to_pgl_graph(smiles, add_self_loop=True):

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GE-GNN Binary Activity Coefficient Prediction

Added

Dataset

Validation

Scope

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leeleolay commented Jun 18, 2026

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dcx183-maker commented Jul 17, 2026

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leeleolay commented Aug 11, 2026

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dcx183-maker commented Jun 16, 2026 •

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CLAassistant commented Jun 16, 2026 •

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