Robust Method for Property Prediction via Artificial Neural Networks: Incorporating Key Structural Features for Carbon Dioxide – Ionic Liquid Mixtures

This Dataset comprises two sub-sets of information:

Database and Results of the work present in the paper "Robust Method for Property Prediction via Artificial Neural Networks: Incorporating Key Structural Features for Carbon Dioxide – Ionic Liquid Mixtures" published in The Journal of Physical Chemistry B (https://doi.org/10.1021/acs.jpcb.4c04432).

Sample of the code used, in order to reproduce any of the results presented above. This can be found in the previous version of this Dataset (v1.0 https://zenodo.org/records/11216901)

Regarding the sample code, an example for all ANN Models used in this work is provided. This includes the three models used:

One based only on Critical Properties of Ionic Liquids (CRT Model)

One based only on Structural Properties of Ionic Liquids (STR Model)

One combination of the previous models, taking into account both Critical and Structural Properties (COMB Model)

In this manner, it is possible to observe the differences between the performance of the different models, either through statiscal analysis or using graphical representation. This allows for the benchmarking to be done in a more concise way.