pandas - 了解scikit学习ValueError : setting an array element with a sequence due to data shape

Question

在过去的两天里，我一直在努力寻找一种方法来正确地将我的数据定型并提供给sklearn.preprocessing fit_transform我的数据正在从数千个量子化学计算中进行解析。我有几个功能，最后是与原子位置有关的25x25矩阵。最终的pandas dataFrame如下所示:

Feature A (int), Feature B (float), Feature C (float), Feature D (float), [Matrix]

实际上，矩阵是用零填充并展平的，因此DataFrame具有的是 625x1 numpy数组。
问题是，当我尝试拆分并拟合数据以训练Sequential模型X_train = scaler.fit_transform(X_train)时，抛出错误:

---------------------------------------------------------------------------
TypeError                                 Traceback (most recent call last)
TypeError: only size-1 arrays can be converted to Python scalars

The above exception was the direct cause of the following exception:

ValueError                                Traceback (most recent call last)
<ipython-input-18-a0e62fa4eda4> in <module>()
----> 1 X_train = scaler.fit_transform(X_train)

4 frames
/usr/local/lib/python3.6/dist-packages/numpy/core/_asarray.py in asarray(a, dtype, order)
     83 
     84     """
---> 85     return array(a, dtype, copy=False, order=order)
     86 
     87 

ValueError: setting an array element with a sequence.

如果其中包含numpy数组(甚至是列表)作为功能之一，则似乎无法使用我的数据。在这种情况下我该怎么办？
PS:
如果有用的话，这是X_train的一行(我们可以看到我有一个子数组，这是杀死我的原因):

print(X_train[0])
array([2,
       array([1.36220678e+03, 1.05000000e+02, 1.05000000e+02, 1.12460036e+01,
       1.12460877e+01, 1.12461039e+01, 1.12460515e+01, 1.12460803e+01,
       1.12460599e+01, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 1.05000000e+02, 5.33587074e+01, 1.36111111e+01,
       6.75949416e+00, 6.75947066e+00, 6.75946638e+00, 1.70097114e+00,
       1.70097442e+00, 1.70097229e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 1.05000000e+02, 1.36111111e+01,
       5.33587074e+01, 1.70096614e+00, 1.70097517e+00, 1.70097691e+00,
       6.75949013e+00, 6.75946954e+00, 6.75947172e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 1.12460036e+01,
       6.75949416e+00, 1.70096614e+00, 5.00000000e-01, 6.05278494e-01,
       6.05278867e-01, 2.26938983e-01, 2.12534321e-01, 2.12455393e-01,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       1.12460877e+01, 6.75947066e+00, 1.70097517e+00, 6.05278494e-01,
       5.00000000e-01, 6.05280577e-01, 2.12534792e-01, 2.12456720e-01,
       2.26940528e-01, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 1.12461039e+01, 6.75946638e+00, 1.70097691e+00,
       6.05278867e-01, 6.05280577e-01, 5.00000000e-01, 2.12456349e-01,
       2.26941094e-01, 2.12535342e-01, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 1.12460515e+01, 1.70097114e+00,
       6.75949013e+00, 2.26938983e-01, 2.12534792e-01, 2.12456349e-01,
       5.00000000e-01, 6.05279075e-01, 6.05278949e-01, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 1.12460803e+01,
       1.70097442e+00, 6.75946954e+00, 2.12534321e-01, 2.12456720e-01,
       2.26941094e-01, 6.05279075e-01, 5.00000000e-01, 6.05280203e-01,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       1.12460599e+01, 1.70097229e+00, 6.75947172e+00, 2.12455393e-01,
       2.26940528e-01, 2.12535342e-01, 6.05278949e-01, 6.05280203e-01,
       5.00000000e-01, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,
       0.00000000e+00]),
       0.004850999999999999, 0.24708899999999998, 0.28475300000000003,
       0.285264, -0.00352, -0.00028, -0.00072], dtype=object)

Answer 1

首先，让我们构造一个可以重现ValueError的数据框

import pandas as pd

test_df = pd.DataFrame({'prop_float_%i' % ind: np.random.rand(100) for ind in range(3)})
test_df['prop_int'] = np.random.randint(0,100,100)

# create the matrix column 
test_df['matrix'] = np.random.rand(100).astype('object')
for ind in range(100):test_df.at[ind,'matrix'] = np.random.rand(625)

test_df的前五行看起来像

    prop_float_0  prop_float_1  prop_float_2  prop_int                                             matrix
0       0.748796      0.413757      0.750549        87  [0.0013304191112200048, 0.8335838936187671, 0....
1       0.982136      0.014367      0.072711        62  [0.13101366609934562, 0.3455947047272854, 0.67...
2       0.767685      0.289047      0.376070        67  [0.5403591994226811, 0.20985464836499557, 0.47...
3       0.894771      0.008032      0.458049        11  [0.5520592944741991, 0.1013914150023918, 0.522...
4       0.174076      0.493082      0.045521        10  [0.3383177346302546, 0.8874405729210008, 0.169...
5       0.701766      0.232873      0.905511        11  [0.42878413331053633, 0.4555373221498983, 0.19...

其中matrix列中的条目是(625,)数组。
我假设您想将features与matrix一起归一化(是原子位置!!!与基态能量之类的属性相比，原子位置具有不同的单位!)，那么您需要在应用之前扩展matrix列fit_transform

df_mat = pd.DataFrame(test_df['matrix'].values.tolist()).astype('float')
test_df = test_df.drop('matrix',axis=1)
test_df.reset_index(drop=True,inplace=True)
df_mat.reset_index(drop=True,inplace=True)

flattened_df = pd.concat([test_df,df_mat],axis=1)

如您所见，在flattened_df中，原始matrix列扩展为625列，在flattened_df上，您可以应用

from sklearn.preprocessing import MinMaxScaler

mm_scalar = MinMaxScaler()
transformed_array = mm_scalar.fit_transform(flattened_df)