From ccd164ff82b2edde9fe905bf29adc959eed9797f Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Thu, 17 Aug 2023 17:25:10 +0800 Subject: [PATCH 01/20] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index c058a43..78d52be 100644 --- a/README.md +++ b/README.md @@ -25,7 +25,7 @@ Source code: [![](https://img.shields.io/badge/PyPI-caobin-blue)](https://pypi.o ## Package Document / 手册 see 📒 [Bgolearn](https://bgolearn.netlify.app) (Click to view） - +见 📒 [中文手册](https://mp.weixin.qq.com/s/y-i_2ixbtJOv-nEYDu9THg) (Click to view） Written using Python, which is suitable for operating systems, e.g., Windows/Linux/MAC OS etc. From b40e00ab94eae1a421084d3b2152930cb65b11c4 Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Thu, 17 Aug 2023 17:25:54 +0800 Subject: [PATCH 02/20] Update README.md --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index 78d52be..407014e 100644 --- a/README.md +++ b/README.md @@ -25,6 +25,7 @@ Source code: [![](https://img.shields.io/badge/PyPI-caobin-blue)](https://pypi.o ## Package Document / 手册 see 📒 [Bgolearn](https://bgolearn.netlify.app) (Click to view） + 见 📒 [中文手册](https://mp.weixin.qq.com/s/y-i_2ixbtJOv-nEYDu9THg) (Click to view） Written using Python, which is suitable for operating systems, e.g., Windows/Linux/MAC OS etc. From 9d15c28bf69ef3572179a9972071d3570d5fc0a1 Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Thu, 17 Aug 2023 18:40:46 +0800 Subject: [PATCH 03/20] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 407014e..4f2173b 100644 --- a/README.md +++ b/README.md @@ -26,7 +26,7 @@ Source code: [![](https://img.shields.io/badge/PyPI-caobin-blue)](https://pypi.o ## Package Document / 手册 see 📒 [Bgolearn](https://bgolearn.netlify.app) (Click to view） -见 📒 [中文手册](https://mp.weixin.qq.com/s/y-i_2ixbtJOv-nEYDu9THg) (Click to view） +见 📒 [中文说明](https://mp.weixin.qq.com/s/y-i_2ixbtJOv-nEYDu9THg) (Click to view） Written using Python, which is suitable for operating systems, e.g., Windows/Linux/MAC OS etc. From f89990bd23178e14dffe841e6e6581a1e375cf07 Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Tue, 12 Sep 2023 18:34:46 +0800 Subject: [PATCH 04/20] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 4f2173b..5fb447e 100644 --- a/README.md +++ b/README.md @@ -33,7 +33,7 @@ Written using Python, which is suitable for operating systems, e.g., Windows/Lin If you are using this code, please cite: -+ Zhang Tong-yi, Cao Bin, Wang Yuanhao, Tian Yuan, Sun Sheng. Bayesian global optimization package for material design [2022SR1481726], 2022, Software copyright, GitHub : github.com/Bin-Cao/Bgolearn. + Zhang Tong-yi, Cao Bin, Wang Yuanhao, Tian Yuan, Sun Sheng. Bayesian global optimization package for material design [2022SR1481726], 2022, Software copyright, GitHub : github.com/Bin-Cao/Bgolearn. ## Installing / 安装 pip install Bgolearn From 978412caa0534dc8862fdf76e8cdfc243e4a556e Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Tue, 12 Sep 2023 18:35:17 +0800 Subject: [PATCH 05/20] Update README.md --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index 5fb447e..9a3c1af 100644 --- a/README.md +++ b/README.md @@ -33,6 +33,7 @@ Written using Python, which is suitable for operating systems, e.g., Windows/Lin If you are using this code, please cite: + Zhang Tong-yi, Cao Bin, Wang Yuanhao, Tian Yuan, Sun Sheng. Bayesian global optimization package for material design [2022SR1481726], 2022, Software copyright, GitHub : github.com/Bin-Cao/Bgolearn. ## Installing / 安装 From 8f48bb3c09c41c2b2dc964d84aadc7fef72a9513 Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Thu, 12 Oct 2023 12:52:06 +0800 Subject: [PATCH 06/20] Update README.md --- README.md | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/README.md b/README.md index 9a3c1af..6b6f5b5 100644 --- a/README.md +++ b/README.md @@ -10,6 +10,11 @@ 🤝🤝🤝 Please star ⭐️ it for promoting open source projects 🌍 ! Thanks ! +## Star History + +[![Star History Chart](https://api.star-history.com/svg?repos=Bin-Cao/Bgolearn&type=Date)](https://star-history.com/#Bin-Cao/Bgolearn&Date) + + if you have any questions or need help, you are welcome to contact me Source code: [![](https://img.shields.io/badge/PyPI-caobin-blue)](https://pypi.org/project/Bgolearn/) From 383a42eb7cf308cdbd41fa415bf9775bd6a2e509 Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Thu, 12 Oct 2023 12:53:00 +0800 Subject: [PATCH 07/20] Update README.md --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index 6b6f5b5..97ebce1 100644 --- a/README.md +++ b/README.md @@ -15,6 +15,7 @@ [![Star History Chart](https://api.star-history.com/svg?repos=Bin-Cao/Bgolearn&type=Date)](https://star-history.com/#Bin-Cao/Bgolearn&Date) + if you have any questions or need help, you are welcome to contact me Source code: [![](https://img.shields.io/badge/PyPI-caobin-blue)](https://pypi.org/project/Bgolearn/) From 38c3b8ecd9e9a7d84efc661f7672b56f109063ee Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Mon, 16 Oct 2023 13:46:11 +0800 Subject: [PATCH 08/20] Update README.md --- README.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/README.md b/README.md index 97ebce1..a30a7e0 100644 --- a/README.md +++ b/README.md @@ -9,6 +9,10 @@ 🤝🤝🤝 Please star ⭐️ it for promoting open source projects 🌍 ! Thanks ! +## links + +- https://www.wheelodex.org/projects/bgolearn/ +- https://pypi.tuna.tsinghua.edu.cn/simple/bgolearn/ ## Star History From e2dea20f1dbb0b4befbda445a394ffa483413455 Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Sun, 12 Nov 2023 22:21:38 +0800 Subject: [PATCH 09/20] Update README.md --- README.md | 31 ++++++++++++++++++++++++++++++- 1 file changed, 30 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index a30a7e0..9c95bfb 100644 --- a/README.md +++ b/README.md @@ -40,7 +40,36 @@ see 📒 [Bgolearn](https://bgolearn.netlify.app) (Click to view） Written using Python, which is suitable for operating systems, e.g., Windows/Linux/MAC OS etc. - +## Template +``` javascript +# import BGOsampling after installation +# 安装后, 通过此命令调用BGOsampling类 +import Bgolearn.BGOsampling as BGOS + +# import your dataset (Samples have been characterized) +# 导入研究的数据集(已经表征过的样本) +data = pd.read_csv('data.csv') +# features +x = data.iloc[:,:-1] +# response / target +y = data.iloc[:,-1] + +# virtual samples which have same feature dimension with x +# 设计的虚拟样本, 与x具有相同的维度 +vs = pd.read_csv('virtual_data.csv') + +# instantiate class +# 实例化类 Bgolearn +Bgolearn = BGOS.Bgolearn() + +# Pass parameters to the function +# 传入参数 +Mymodel = Bgolearn.fit(data_matrix = x, Measured_response = y, virtual_samples = vs) + +# derive the result by EI +# 通过EI导出结果 +Mymodel.EI() +``` If you are using this code, please cite: From 3b8dc134407813f2f5989da150ef8cb8c0b9632f Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Thu, 16 Nov 2023 11:06:09 +0800 Subject: [PATCH 10/20] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 9c95bfb..b36703e 100644 --- a/README.md +++ b/README.md @@ -13,7 +13,7 @@ - https://www.wheelodex.org/projects/bgolearn/ - https://pypi.tuna.tsinghua.edu.cn/simple/bgolearn/ - +- [user account](https://pypistats.org/packages/bgolearn) ## Star History [![Star History Chart](https://api.star-history.com/svg?repos=Bin-Cao/Bgolearn&type=Date)](https://star-history.com/#Bin-Cao/Bgolearn&Date) From 567a0c70b149cae1370b041aa485805ec23d7082 Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Thu, 16 Nov 2023 11:06:51 +0800 Subject: [PATCH 11/20] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index b36703e..ef1267f 100644 --- a/README.md +++ b/README.md @@ -13,7 +13,7 @@ - https://www.wheelodex.org/projects/bgolearn/ - https://pypi.tuna.tsinghua.edu.cn/simple/bgolearn/ -- [user account](https://pypistats.org/packages/bgolearn) +- [user count](https://pypistats.org/packages/bgolearn) ## Star History [![Star History Chart](https://api.star-history.com/svg?repos=Bin-Cao/Bgolearn&type=Date)](https://star-history.com/#Bin-Cao/Bgolearn&Date) From ccb4b3b9b1080a2ec44ed07079be7d0a2f813fd5 Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Thu, 16 Nov 2023 11:14:09 +0800 Subject: [PATCH 12/20] Update README.md --- README.md | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index ef1267f..029d68c 100644 --- a/README.md +++ b/README.md @@ -14,10 +14,8 @@ - https://www.wheelodex.org/projects/bgolearn/ - https://pypi.tuna.tsinghua.edu.cn/simple/bgolearn/ - [user count](https://pypistats.org/packages/bgolearn) -## Star History - -[![Star History Chart](https://api.star-history.com/svg?repos=Bin-Cao/Bgolearn&type=Date)](https://star-history.com/#Bin-Cao/Bgolearn&Date) - +## Download History +![WechatIMG4661](https://github.com/Bin-Cao/Bgolearn/assets/86995074/591e26b4-c8c3-4a17-ae8b-b3bcf9237514) if you have any questions or need help, you are welcome to contact me From 97b736132f14f2639ab8cdbc394d874f233d8bcb Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Thu, 16 Nov 2023 11:18:15 +0800 Subject: [PATCH 13/20] Update README.md --- README.md | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 029d68c..701aaea 100644 --- a/README.md +++ b/README.md @@ -7,14 +7,15 @@ - 🤝🤝🤝 Please star ⭐️ it for promoting open source projects 🌍 ! Thanks ! ## links - https://www.wheelodex.org/projects/bgolearn/ - https://pypi.tuna.tsinghua.edu.cn/simple/bgolearn/ - [user count](https://pypistats.org/packages/bgolearn) -## Download History + + +## Download History （- Nov16，2023） ![WechatIMG4661](https://github.com/Bin-Cao/Bgolearn/assets/86995074/591e26b4-c8c3-4a17-ae8b-b3bcf9237514) From eccd42cfc65c91095e990382c7077cf4cb4778e6 Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Thu, 16 Nov 2023 11:24:01 +0800 Subject: [PATCH 14/20] Update README.md --- README.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/README.md b/README.md index 701aaea..86735a9 100644 --- a/README.md +++ b/README.md @@ -8,7 +8,9 @@ 🤝🤝🤝 Please star ⭐️ it for promoting open source projects 🌍 ! Thanks ! + ## links +![Screenshot 2023-11-16 at 11 23 35](https://github.com/Bin-Cao/Bgolearn/assets/86995074/cd0d24e4-06db-45f7-b6d6-12750fa8b819) - https://www.wheelodex.org/projects/bgolearn/ - https://pypi.tuna.tsinghua.edu.cn/simple/bgolearn/ From 70fa8958a6fe5536cd684b47ea3dfe160e7da4ce Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Wed, 29 Nov 2023 15:55:46 +0800 Subject: [PATCH 15/20] Update README.md --- README.md | 26 ++++++++++++++++++++++++++ 1 file changed, 26 insertions(+) diff --git a/README.md b/README.md index 86735a9..5a448c1 100644 --- a/README.md +++ b/README.md @@ -17,6 +17,32 @@ - [user count](https://pypistats.org/packages/bgolearn) +### for regression +- 1.Expected Improvement algorith (期望提升函数) + +- 2.Expected improvement with “plugin” (有“plugin”的期望提升函数) + +- 3.Augmented Expected Improvement (增广期望提升函数) + +- 4.Expected Quantile Improvement (期望分位提升函数) + +- 5.Reinterpolation Expected Improvement (重插值期望提升函数) + +- 6.Upper confidence bound (高斯上确界函数) + +- 7.Probability of Improvement (概率提升函数) + +- 8.Predictive Entropy Search (预测熵搜索函数) + +- 9.Knowledge Gradient (知识梯度函数) + +### for classification +- 1.Least Confidence (欠信度函数) + +- 2.Margin Sampling (边界函数) + +- 3.Entropy-based approach (熵索函数) + ## Download History （- Nov16，2023） ![WechatIMG4661](https://github.com/Bin-Cao/Bgolearn/assets/86995074/591e26b4-c8c3-4a17-ae8b-b3bcf9237514) From 7a73cae9d41301500a10c6f1d2d30830d746fbf4 Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Sun, 3 Dec 2023 19:11:26 +0800 Subject: [PATCH 16/20] Update README.md --- README.md | 13 ++++++++++++- 1 file changed, 12 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 5a448c1..0d02cdf 100644 --- a/README.md +++ b/README.md @@ -121,7 +121,10 @@ Bgolearn V2.1.1 Jun 9, 2023. *para noise_std* By default, the built-in Gaussian ``` javascript Thank you for choosing Bgolearn for material design. Bgolearn is developed to facilitate the application of machine learning in research. -Bgolearn is designed for optimizing single-target material properties. +Bgolearn is designed for optimizing single-target material properties. +The BgoKit package is being developed to facilitate multi-task design. + + If you need to perform multi-target optimization, here are two important reminders: 1. Multi-tasks can be converted into a single task using domain knowledge. @@ -132,6 +135,14 @@ Bgolearn will return two arrays based on your dataset: the first array is a evaluation score for each virtual sample, while the second array is the recommended data considering only the current optimized target. +from BgoKit import ToolKit +Model = ToolKit.MultiOpt(vs,[score_1,score_2]) +Model.BiSearch() +Model.plot_distribution() +See : [Link]([https://github.com/Bin-Cao/Bgolearn/tree/main/Refs](https://github.com/Bin-Cao/Bgolearn/blob/main/Template/%E4%B8%AD%E6%96%87%E7%A4%BA%E4%BE%8B/%E5%A4%9A%E7%9B%AE%E6%A0%87%E5%AE%9E%E7%8E%B0/%E5%A4%9A%E7%9B%AE%E6%A0%87.ipynb)) + + + The first array is crucial for multi-task optimization. For instance, in a two-task optimization scenario, you can evaluate each candidate twice for the two separate targets. Then, plot the score of target 1 for each sample on the x-axis and the score of target 2 on the y-axis. From 48f1e466c2f96c12866e13d3d2b0b7d3fcfba6f2 Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Sun, 3 Dec 2023 19:13:04 +0800 Subject: [PATCH 17/20] Update README.md --- README.md | 20 ++++++++++++-------- 1 file changed, 12 insertions(+), 8 deletions(-) diff --git a/README.md b/README.md index 0d02cdf..2e6849b 100644 --- a/README.md +++ b/README.md @@ -118,6 +118,18 @@ Before version 2.0, function building Bgolearn V2.1.1 Jun 9, 2023. *para noise_std* By default, the built-in Gaussian process model estimates the noise of the input dataset by maximum likelihood, and yields in a more robust model. + +``` javascript +from BgoKit import ToolKit +# vs is the virtual samples +# score_1,score_2 are output of Bgolearn + +Model = ToolKit.MultiOpt(vs,[score_1,score_2]) +Model.BiSearch() +Model.plot_distribution() +See : [Link]([https://github.com/Bin-Cao/Bgolearn/tree/main/Refs](https://github.com/Bin-Cao/Bgolearn/blob/main/Template/%E4%B8%AD%E6%96%87%E7%A4%BA%E4%BE%8B/%E5%A4%9A%E7%9B%AE%E6%A0%87%E5%AE%9E%E7%8E%B0/%E5%A4%9A%E7%9B%AE%E6%A0%87.ipynb)) +``` + ``` javascript Thank you for choosing Bgolearn for material design. Bgolearn is developed to facilitate the application of machine learning in research. @@ -135,14 +147,6 @@ Bgolearn will return two arrays based on your dataset: the first array is a evaluation score for each virtual sample, while the second array is the recommended data considering only the current optimized target. -from BgoKit import ToolKit -Model = ToolKit.MultiOpt(vs,[score_1,score_2]) -Model.BiSearch() -Model.plot_distribution() -See : [Link]([https://github.com/Bin-Cao/Bgolearn/tree/main/Refs](https://github.com/Bin-Cao/Bgolearn/blob/main/Template/%E4%B8%AD%E6%96%87%E7%A4%BA%E4%BE%8B/%E5%A4%9A%E7%9B%AE%E6%A0%87%E5%AE%9E%E7%8E%B0/%E5%A4%9A%E7%9B%AE%E6%A0%87.ipynb)) - - - The first array is crucial for multi-task optimization. For instance, in a two-task optimization scenario, you can evaluate each candidate twice for the two separate targets. Then, plot the score of target 1 for each sample on the x-axis and the score of target 2 on the y-axis. From 428a3866625a4c379afc992c164853f6552524f4 Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Sun, 3 Dec 2023 19:14:06 +0800 Subject: [PATCH 18/20] Update README.md --- README.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 2e6849b..966f020 100644 --- a/README.md +++ b/README.md @@ -127,8 +127,9 @@ from BgoKit import ToolKit Model = ToolKit.MultiOpt(vs,[score_1,score_2]) Model.BiSearch() Model.plot_distribution() -See : [Link]([https://github.com/Bin-Cao/Bgolearn/tree/main/Refs](https://github.com/Bin-Cao/Bgolearn/blob/main/Template/%E4%B8%AD%E6%96%87%E7%A4%BA%E4%BE%8B/%E5%A4%9A%E7%9B%AE%E6%A0%87%E5%AE%9E%E7%8E%B0/%E5%A4%9A%E7%9B%AE%E6%A0%87.ipynb)) ``` +See : [Link]([https://github.com/Bin-Cao/Bgolearn/tree/main/Refs](https://github.com/Bin-Cao/Bgolearn/blob/main/Template/%E4%B8%AD%E6%96%87%E7%A4%BA%E4%BE%8B/%E5%A4%9A%E7%9B%AE%E6%A0%87%E5%AE%9E%E7%8E%B0/%E5%A4%9A%E7%9B%AE%E6%A0%87.ipynb)) + ``` javascript Thank you for choosing Bgolearn for material design. From 39d949e3c20a548639af6c9aec364ffb3b2cc0d1 Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Sun, 3 Dec 2023 19:26:04 +0800 Subject: [PATCH 19/20] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 966f020..a454b13 100644 --- a/README.md +++ b/README.md @@ -128,7 +128,7 @@ Model = ToolKit.MultiOpt(vs,[score_1,score_2]) Model.BiSearch() Model.plot_distribution() ``` -See : [Link]([https://github.com/Bin-Cao/Bgolearn/tree/main/Refs](https://github.com/Bin-Cao/Bgolearn/blob/main/Template/%E4%B8%AD%E6%96%87%E7%A4%BA%E4%BE%8B/%E5%A4%9A%E7%9B%AE%E6%A0%87%E5%AE%9E%E7%8E%B0/%E5%A4%9A%E7%9B%AE%E6%A0%87.ipynb)) +See : [Link]([https://github.com/Bin-Cao/Bgolearn/blob/main/Template/%E4%B8%AD%E6%96%87%E7%A4%BA%E4%BE%8B/%E5%A4%9A%E7%9B%AE%E6%A0%87%E5%AE%9E%E7%8E%B0/%E5%A4%9A%E7%9B%AE%E6%A0%87.ipynb]) ``` javascript From 5bcd157d8a9501304f60b37b4d7adfde6db9eaa6 Mon Sep 17 00:00:00 2001 From: Bin CAO Date: Sun, 3 Dec 2023 19:26:35 +0800 Subject: [PATCH 20/20] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index a454b13..3309c20 100644 --- a/README.md +++ b/README.md @@ -128,7 +128,7 @@ Model = ToolKit.MultiOpt(vs,[score_1,score_2]) Model.BiSearch() Model.plot_distribution() ``` -See : [Link]([https://github.com/Bin-Cao/Bgolearn/blob/main/Template/%E4%B8%AD%E6%96%87%E7%A4%BA%E4%BE%8B/%E5%A4%9A%E7%9B%AE%E6%A0%87%E5%AE%9E%E7%8E%B0/%E5%A4%9A%E7%9B%AE%E6%A0%87.ipynb]) +See : [Link](https://github.com/Bin-Cao/Bgolearn/blob/main/Template/%E4%B8%AD%E6%96%87%E7%A4%BA%E4%BE%8B/%E5%A4%9A%E7%9B%AE%E6%A0%87%E5%AE%9E%E7%8E%B0/%E5%A4%9A%E7%9B%AE%E6%A0%87.ipynb) ``` javascript