【Hackathon 10th Spring No.8】CrystalFormer模型复现

[r-cloudforge]

通过迁移 https://github.com/omron-sinicx/crystalformer 项目实现 CrystalFormer 的PaddlePaddle版本复现。

主要改动

1. 新增 ppmat/models/crystalformer/ 模型目录 — CrystalFormer编码器实现，包括高斯RBF、晶格距离计算、周期注意力机制
2. 新增 property_prediction/configs/crystalformer/ 训练配置
3. 新增 test/crystalformer/ 测试代码 — 14个单元测试，覆盖各子模块和完整前向/反向传播

模型特性

• 基于Transformer的晶体结构编码器，支持周期性注意力
• 高斯径向基函数(RBF)距离编码
• 晶格感知距离计算
• 基于PaddleMaterials标准API
• 已注册到 ppmat/models/__init__.py

测试

cd test && python -m pytest crystalformer/ -v
# 14 passed

参考链接

• 原始论文: https://openreview.net/forum?id=N93NpVkBjk
• 原始仓库: https://github.com/omron-sinicx/crystalformer (MIT License)
• Hackathon Issue: 【Hackathon 10th】开源贡献个人挑战赛 · 春节特别季 Paddle#77429

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