【MIIT program】add gpwno model and md24 configs by yqf66 · Pull Request #263 · PaddlePaddle/PaddleMaterials

yqf66 · 2026-04-10T07:50:40Z

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paddle-bot · 2026-04-10T07:50:47Z

Thanks for your contribution!

CLAassistant · 2026-04-10T07:50:51Z

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leeleolay · 2026-04-20T02:18:57Z

#258
辛苦参考这个标准对PR做补充

yqf66 · 2026-06-01T08:16:36Z

PR 类型

模型复现 / 新模型接入

关联 Issue

Contributing guide: Notice: 开发者贡献指南(Draft) #258
Existing PR update: 【MIIT program】add gpwno model and md24 configs #263

本次提交文件

本 PR 仅提交代码、配置和文档，不提交数据集、checkpoint、log、tensorboard 或本地输出目录。

ppmat/models/gpwno/GPWNO.py
ppmat/models/gpwno/GPWNO_utils.py
ppmat/models/gpwno/PWNO_utils.py
ppmat/models/__init__.py
electronic_structure/configs/gpwno/README.md
electronic_structure/configs/gpwno/gpwno_md17_benzene.yaml
electronic_structure/configs/gpwno/gpwno_md17_ethane.yaml
electronic_structure/configs/gpwno/gpwno_mp.yaml
electronic_structure/README.md

主要改动

新增 GPWNO 电子密度预测模型实现，接入 ppmat.models 的 build_model 流程。
新增 electronic_structure/configs/gpwno/ 下 MD17_EC 与 MP_EC 训练配置。
新增 GPWNO README，包含模型简介、数据集说明、关键配置、训练/评测/推理命令和当前复现实验结果。
更新 electronic_structure/README.md 模型矩阵，加入 GPWNO。

当前复现结果

gpwno_md17_benzene: validation NMAE 3.5567%，10 epochs，本地 run gpwno_md17_benzene_t_20260527_182931_s_42。
gpwno_md17_ethane: test NMAE 4.8339%，本地 run gpwno_md17_ethane_t_20260529_204928_s_42。
gpwno_mp: test NMAE 37.8910%，本地 run gpwno_mp_resume_t_20260528_204842_s_42。

Checkpoint / Dataset / Log 说明

本 PR 不提交 checkpoint、dataset、log、tensorboard 和任何本地输出目录。
README 的 Checkpoint | Log 链接位置已保留为 TBD。
相关 checkpoint 将单独提供给工程方上传，等待工程方转换为 Paddle 专属链接后，再回填 README。

验证

python -m py_compile ppmat/models/gpwno/GPWNO.py ppmat/models/gpwno/GPWNO_utils.py ppmat/models/gpwno/PWNO_utils.py ppmat/models/__init__.py ppmat/datasets/density_dataset.py
使用 OmegaConf 解析 GPWNO YAML 配置：gpwno_md17_benzene.yaml、gpwno_md17_ethane.yaml、gpwno_mp.yaml

说明

本 PR 沿用 electronic_structure/train.py / predict.py 入口和现有 DensityDataset 数据流。

leeleolay · 2026-06-09T12:25:32Z

log文件是空的

leeleolay · 2026-06-09T12:26:20Z

辛苦补充log文件，保证可自动执行推理命令

leeleolay · 2026-06-23T06:26:32Z

+
+    def forward(self, x):
+        batchsize = x.shape[0]
+        # ✅ 修复1：rfftn的dim传列表（多维FFT要求）


需使用英文注释

leeleolay · 2026-06-23T06:28:23Z

参考原论文，补充qm9结果

leeleolay · 2026-06-23T06:29:49Z

abstract补充插图

yqf66 · 2026-06-29T01:54:04Z

1.更新abstract插图
2.补充qm9结果
3.数据集与log文件链接： https://pan.baidu.com/s/1U5QV8phyFtqMcVYq232bvg?pwd=57k2 提取码: 57k2

leeleolay

复现目标是和原论文的模型指标，训练和推理对应的上

leeleolay · 2026-07-20T07:06:30Z

+
+[Gaussian Plane-Wave Neural Operator for Electron Density Estimation](https://arxiv.org/abs/2402.04278)
+
+Official implementation: [seongsukim-ml/GPWNO](https://github.com/seongsukim-ml/GPWNO)


leeleolay · 2026-07-20T07:07:04Z

+
+## Dataset Description
+
+GPWNO uses the same electron-density datasets and dataloaders as InfGCN.


删除这句

leeleolay · 2026-07-20T07:07:40Z

+- **MD17_EC**: Small-molecule molecular dynamics electron-density data. The supported molecules include benzene, ethanol, phenol, resorcinol, ethane, and malonaldehyde. [Data](https://paddle-org.bj.bcebos.com/paddlematerials/datasets/MD17_ES/md17_es.tar.gz).
+- **QM9_EC**: QM9 molecule electron-density data stored as `qm9.json`, `qm9_data_split.json`, and `*.CHGCAR.lz4` files under `./data/data_qm9`. Data link: TBD.
+- **MP_EC (cubic)**: Materials Project-style crystal electron densities stored as `*.json.xz` under `./data/data_mp`. [Data](https://paddle-org.bj.bcebos.com/paddlematerials/datasets/MP_ES/mp_es.tar), [atom dictionary](https://paddle-org.bj.bcebos.com/paddlematerials/datasets/MP_ES/crystal.json), [split file](https://paddle-org.bj.bcebos.com/paddlematerials/datasets/MP_ES/crystal_data_split.json).


删除，贴数据集自身的描述介绍

leeleolay · 2026-07-20T07:09:57Z

1.更新abstract插图 2.补充qm9结果 3.数据集与log文件链接： https://pan.baidu.com/s/1U5QV8phyFtqMcVYq232bvg?pwd=57k2 提取码: 57k2

辛苦按照已有的格式整理权重文件，应为zip格式，后续会支持一键推理。当前已有infgcn未实现，优化的版本参考#302

leeleolay · 2026-07-20T07:10:48Z

未看到md24的相关内容

paddle-bot Bot added the contributor External developers label Apr 10, 2026

leeleolay added the MIIT Program label Apr 20, 2026

Add GPWNO electronic structure model

39136d3

yqf66 force-pushed the add-GPWNO branch from 94436b6 to 39136d3 Compare June 1, 2026 08:12

leeleolay changed the title ~~add gpwno model and md24 configs~~ 【MIIT program】add gpwno model and md24 configs Jun 9, 2026

leeleolay reviewed Jun 9, 2026

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Comment thread electronic_structure/configs/gpwno/README.md

leeleolay Jun 9, 2026

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log文件是空的

leeleolay reviewed Jun 23, 2026

View reviewed changes

Update GPWNO docs and QM9 results

34105f6

leeleolay reviewed Jul 20, 2026

View reviewed changes


		[Gaussian Plane-Wave Neural Operator for Electron Density Estimation](https://arxiv.org/abs/2402.04278)

		Official implementation: [seongsukim-ml/GPWNO](https://github.com/seongsukim-ml/GPWNO)


		## Dataset Description

		GPWNO uses the same electron-density datasets and dataloaders as InfGCN.

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yqf66 commented Jun 1, 2026

PR 类型

关联 Issue

本次提交文件

主要改动

当前复现结果

Checkpoint / Dataset / Log 说明

验证

说明

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