python - Fastest way to calculate difference in all columns

Question

I have a dataframe of all float columns. For example:

import numpy as np
import pandas as pd

df = pd.DataFrame(np.arange(12.0).reshape(3,4), columns=list('ABCD'))
#    A    B     C     D
# 0  0.0  1.0   2.0   3.0
# 1  4.0  5.0   6.0   7.0
# 2  8.0  9.0  10.0  11.0

I would like to calculate column-wise differences for all combinations of columns (e.g., A-B, A-C, B-C, etc.).

E.g., the desired output would be something like:

 A_B   A_C   A_D   B_C   B_D   C_D
-1.0  -2.0  -3.0  -1.0  -2.0  -1.0
-1.0  -2.0  -3.0  -1.0  -2.0  -1.0
-1.0  -2.0  -3.0  -1.0  -2.0  -1.0

Since the number of columns may be large, I'd like to do the calculations as efficiently/quickly as possible. I assume I'll get a big speed bump by converting the dataframe to a numpy array first so I'll do that, but I'm wondering if there are any other strategies that might result in large performance gains. Maybe some matrix algebra or multidimensional data format trick that results in not having to loop through all unique combinations. Any suggestions are welcome. This project is in Python 3.

Answer 1

Listed in this post are two NumPy approaches for performance - One would be fully vectorized approach and another with one loop.

Approach #1

def numpy_triu1(df):          
    a = df.values
    r,c = np.triu_indices(a.shape[1],1)
    cols = df.columns
    nm = [cols[i]+"_"+cols[j] for i,j in zip(r,c)]
    return pd.DataFrame(a[:,r] - a[:,c], columns=nm)

Sample run -

In [72]: df
Out[72]: 
     A    B     C     D
0  0.0  1.0   2.0   3.0
1  4.0  5.0   6.0   7.0
2  8.0  9.0  10.0  11.0

In [78]: numpy_triu(df)
Out[78]: 
   A_B  A_C  A_D  B_C  B_D  C_D
0 -1.0 -2.0 -3.0 -1.0 -2.0 -1.0
1 -1.0 -2.0 -3.0 -1.0 -2.0 -1.0
2 -1.0 -2.0 -3.0 -1.0 -2.0 -1.0

Approach #2

If we are okay with array as output or dataframe without specialized column names, here's another -

def pairwise_col_diffs(a): # a would df.values
    n = a.shape[1]
    N = n*(n-1)//2
    idx = np.concatenate(( [0], np.arange(n-1,0,-1).cumsum() ))
    start, stop = idx[:-1], idx[1:]
    out = np.empty((a.shape[0],N),dtype=a.dtype)
    for j,i in enumerate(range(n-1)):
        out[:, start[j]:stop[j]] = a[:,i,None] - a[:,i+1:]
    return out

---

Runtime test

Since OP has mentioned that multi-dim array output would work for them as well, here are the array based approaches from other author(s) -

# @Allen's soln
def Allen(arr):
    n = arr.shape[1]
    idx = np.asarray(list(itertools.combinations(range(n),2))).T
    return arr[:,idx[0]]-arr[:,idx[1]]

# @DYZ's soln
def DYZ(arr):
    result = np.concatenate([(arr.T - arr.T[x])[x+1:] 
            for x in range(arr.shape[1])]).T
    return result

pandas based solution from @Gerges Dib's post wasn't included as it came out very slow as compared to others.

Timings -

We will use three dataset sizes - 100, 500 and 1000 :

In [118]: df = pd.DataFrame(np.random.randint(0,9,(3,100)))
     ...: a = df.values
     ...: 

In [119]: %timeit DYZ(a)
     ...: %timeit Allen(a)
     ...: %timeit pairwise_col_diffs(a)
     ...: 
1000 loops, best of 3: 258 μs per loop
1000 loops, best of 3: 1.48 ms per loop
1000 loops, best of 3: 284 μs per loop

In [121]: df = pd.DataFrame(np.random.randint(0,9,(3,500)))
     ...: a = df.values
     ...: 

In [122]: %timeit DYZ(a)
     ...: %timeit Allen(a)
     ...: %timeit pairwise_col_diffs(a)
     ...: 
100 loops, best of 3: 2.56 ms per loop
10 loops, best of 3: 39.9 ms per loop
1000 loops, best of 3: 1.82 ms per loop

In [123]: df = pd.DataFrame(np.random.randint(0,9,(3,1000)))
     ...: a = df.values
     ...: 

In [124]: %timeit DYZ(a)
     ...: %timeit Allen(a)
     ...: %timeit pairwise_col_diffs(a)
     ...: 
100 loops, best of 3: 8.61 ms per loop
10 loops, best of 3: 167 ms per loop
100 loops, best of 3: 5.09 ms per loop