I am trying to create a set of ML models that will serve as a replacement for a complex deterministic simulation. The simulation requires 4 inputs (x1, x2, x3 and x4) to determine 4 different outputs (y1, y2, y3 and y4). x1, x2, x3, x4, y1, y2 and y4 are all floats, while y3 is an int. My constraints are (.5 <= x1 <= 10.), (313.3 <= x2 <= 317.5), (9.6 <= x3 <= 14.4), (1.01 <= x4 <= 27.6). As for interpretability, y1 is the output of a cost function, while the other outputs are a description of a system that yields y1. If you wanted to predict the cost of a car to use in a roadtrip based on the travelling distance, fuel, time spent on the road, etc as inputs, y1 would be the cost and y2, y3 and y4 could stand for the brand, horsepower and engine type for example.

I have decided to build 4 ML models for each of the simulation outputs. Since the simulation is deterministic there shouldn't be any random errors when evaluating an input set: the input [x1, x2, x3, x4] will always yield the same value y1, y2, and so on. I have compared and selected a few promising regression models using sklearn, but I am still unsure how to properly handle the preprocessing step of my pipeline.

I tested some of the available preprocessing steps (QuantileTransformer, PolynomialFeatures, ...) which seemed to increase the final score (r²) of the pipelines, but would they be adequate for a deterministic data set in particular? Wouldn't I be removing/altering important information from the data set/simulation process?

And besides, how would I know which preprocessing step is compatible with my data without having to test one by one?

         x1       x2          x3            x4
0     8.06675  316.4437     13.6680      19.200474
1     4.93175  315.9649     11.6328      23.000562
2     8.45625  313.4827     12.7032      24.640326
3     2.32875  315.2509     10.2216      26.540370
4     2.88925  315.8053     10.3944       4.728906


       y1      y2     y3     y4
0     1.101  320.353  2.0  228.620
1     1.119  327.815  2.0  170.150
2     1.091  327.280  2.0  304.725
3     1.142  331.856  2.0   94.460
4     1.316  318.390  1.0   24.080

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