From 4c88e0d3e0bd2bc60428dffd6496d771f2f4ed39 Mon Sep 17 00:00:00 2001 From: unknown Date: Thu, 20 Mar 2025 19:54:20 +0800 Subject: [PATCH] update --- .../docs/source_en/images/high-alloy.png | Bin 19722 -> 0 bytes .../source_en/images/mindchemistry_arch.png | Bin 36302 -> 0 bytes .../source_en/images/mindchemistry_archi.png | Bin 0 -> 67320 bytes docs/mindchemistry/docs/source_en/index.rst | 101 +++++------------- .../source_en/user/molecular_generation.md | 11 -- .../source_en/user/structure_generation.md | 11 ++ .../source_zh_cn/images/high-alloy_cn.png | Bin 18531 -> 0 bytes .../images/mindchemistry_archi_cn.png | Bin 32772 -> 63340 bytes .../mindchemistry/docs/source_zh_cn/index.rst | 67 ++++-------- ..._generation.md => structure_generation.md} | 8 +- 10 files changed, 67 insertions(+), 131 deletions(-) delete mode 100644 docs/mindchemistry/docs/source_en/images/high-alloy.png delete mode 100644 docs/mindchemistry/docs/source_en/images/mindchemistry_arch.png create mode 100644 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z2_3=kPU{3gT{_A#%L1VG(lh)2$KK4qQ%`}O!mY;OXCQ^MpW|?> ze*k!q6+Xsd2;{k!0PIqX@H<1;v2u9~eu;1hMBBk!`I!pGT)p z{gWfbwvu`zr1hVkMte@KeiKyT{%aTCe)XXpxFiZYyCGctPOnUbLApE9b6x7Nb}&7d zsj$}t!ByNjuW8~L8GU~_5k`T`swd_pWRxH=sG^wJqHla!G!)Bv0`D_Ru=W@5qY4?y zHKA;?DkZ!R<==2.3 >=3.8 感谢以下开发者做出的贡献: -yufan, wangzidong, liuhongsheng, gongyue, gengchenhua, linghejing, -yanchaojie, suyun, wujian, caowenbin +wujian, wangyuheng, Lin Peijia, gengchenhua, caowenbin, Siyu Yang 贡献指南 -------- @@ -152,25 +141,15 @@ yanchaojie, suyun, wujian, caowenbin 引用 ---- -[1] Rao Z, Tung P Y, Xie R, et al. Machine learning-enabled high-entropy -alloy discovery[J]. Science, 2022, 378(6615): 78-85. +[1] Batzner S, Musaelian A, Sun L, et al. E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials[J]. Nature communications, 2022, 13(1): 2453. -[2] Batzner S, Musaelian A, Sun L, et al. E(3)-equivariant graph neural -networks for data-efficient and accurate interatomic potentials[J]. -Nature communications, 2022, 13(1): 2453. +[2] Musaelian A, Batzner S, Johansson A, et al. Learning local equivariant representations for large-scale atomistic dynamics[J]. Nature communications, 2023, 14(1): 579. -[3] Musaelian A, Batzner S, Johansson A, et al. Learning local -equivariant representations for large-scale atomistic dynamics[J]. -Nature communications, 2023, 14(1): 579. +[3] Xiaoxun Gong, He Li, Nianlong Zou, et al. General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian[J]. Nature communications, 2023, 14: 2848. -[4] Xiaoxun Gong, He Li, Nianlong Zou, et al. General framework for -E(3)-equivariant neural network representation of density functional -theory Hamiltonian[J]. -Nature communications, 2023, 14: 2848. +[4] Keqiang Yan, Yi Liu, Yuchao Lin, Shuiwang ji, et al. Periodic Graph Transformers for Crystal Material Property Prediction[J]. arXiv:2209.11807v1 [cs.LG] 23 sep 2022. -[5] Keqiang Yan, Yi Liu, Yuchao Lin, Shuiwang ji, et al. Periodic -Graph Transformers for Crystal Material Property Prediction[J]. -arXiv:2209.11807v1 [cs.LG] 23 sep 2022. +[5] Jiao Rui and Huang Wenbing and Lin Peijia, et al. Crystal structure prediction by joint equivariant diffusion[J]. Advances in Neural Information Processing Systems, 2024, 36. .. toctree:: :maxdepth: 1 @@ -185,7 +164,7 @@ arXiv:2209.11807v1 [cs.LG] 23 sep 2022. :caption: 使用者指南 :hidden: - user/molecular_generation + user/structure_generation user/molecular_prediction .. toctree:: diff --git a/docs/mindchemistry/docs/source_zh_cn/user/molecular_generation.md b/docs/mindchemistry/docs/source_zh_cn/user/structure_generation.md similarity index 33% rename from docs/mindchemistry/docs/source_zh_cn/user/molecular_generation.md rename to docs/mindchemistry/docs/source_zh_cn/user/structure_generation.md index 28a0e275c8..b8c9918776 100644 --- a/docs/mindchemistry/docs/source_zh_cn/user/molecular_generation.md +++ b/docs/mindchemistry/docs/source_zh_cn/user/structure_generation.md @@ -1,11 +1,11 @@ -# 分子生成 +# 结构生成 -[![查看源文件](https://mindspore-website.obs.cn-north-4.myhuaweicloud.com/website-images/master/resource/_static/logo_source.svg)](https://gitee.com/mindspore/docs/blob/master/docs/mindchemistry/docs/source_zh_cn/user/molecular_generation.md) +[![查看源文件](https://mindspore-website.obs.cn-north-4.myhuaweicloud.com/website-images/master/resource/_static/logo_source.svg)](https://gitee.com/mindspore/docs/blob/master/docs/mindchemistry/docs/source_zh_cn/user/structure_generation.md) -分子生成,通过深度学习的生成模型去预测并生成粒子体系中的组成. 我们集成了基于主动学习进行高熵合金设计的方法,设计热膨胀系数极低的高熵合金组分。在主动学习流程中,首先基于AI模型生成候选的高熵合金组分,并基于预测模型和热动力学计算预测热膨胀系数对候选组分进行筛选,最终需要研究者基于实验验证确定最终的高熵合金组分。 +结构生成,通过深度学习的生成模型预测晶体材料的结构。我们集成了基于图神经网络和等变扩散模型的晶体生成模型 DiffCSP,它通过联合生成晶格和原子坐标来预测晶体结构,并利用周期性 E(3) 等变去噪模型来更好地模拟晶体的几何特性。它在计算成本上远低于传统的基于密度泛函理论的方法,且在晶体结构预测任务中表现出色。 ## 已支持网络 | 功能 | 模型 | 训练 | 推理 | 后端 | | :------------- | :-------------------- | :--- | :--- | :-------- | -| 分子生成| [high_entropy_alloy_design](https://gitee.com/mindspore/mindscience/tree/master/MindChemistry/applications/high_entropy_alloy_design) | √ | √ | Ascend | +| 结构生成| [DiffCSP](https://gitee.com/mindspore/mindscience/tree/master/MindChemistry/applications/diffcsp) | √ | √ | Ascend | -- Gitee