Automates data-driven machine learning for materials science via NJmatML (材料数据可视化、机器学习建模与预测)
Project description
User Mannual(说明书参见): https://nbviewer.org/github/Zhang-NJ-Lab/NJmatML/blob/main/2022-11-21/NJmatML-2022-11-21.ipynb
csv模板请参见:https://github.com/Zhang-NJ-Lab/NJmatML/tree/main/2022-11-17
起始训练测试数据集csv(最右一列需要为输出数据,每列需要有列名):https://github.com/Zhang-NJ-Lab/NJmatML/blob/main/2022-11-17/2DEformationCleaned.csv
待预测csv:https://github.com/Zhang-NJ-Lab/NJmatML/blob/main/2022-11-17/x_New.csv
特征生成中的无机材料化学式csv:https://github.com/Zhang-NJ-Lab/NJmatML/blob/main/2022-11-17/Inorganic_formula.csv
特征生成中的有机材料化学式csv:Featurize_formula_exps.csv
模块:数据读取,可视化,热图,特征选择,特征生成,重要性排名,机器学习建模,准确率计算,交叉验证,符号回归等等。封装了简便函数用于机器学习建模。
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