Prediction of logarithmic Henry coefficient for carbon dioxide (in-dataset)#

The Henry coefficient is the slope of the gas adsorption isotherm for $$p\to0$$. It can be computed using grand canonical Monte Carlo. For this task, we use the data computed in [Moosavi2021] where the framework is modeled using the UFF force field [UFF] and the carbon dioxide using the TraPPE [Trappe] force field.

To estimate the predictive performance of models on in-distribution data, this task uses a splitter that stratifies on k-means clusters in the dataset and therefore ensures that the test data is similar to the training data.

Overview#

logKH_CO2_id_plot_latest

ID

Name

Mean Squared Error

Mean Absolute Error

R2 Score

Max Error

Top 50 In Top 50

Top 100 In Top 100

RdedemHZA20220809154048

default-xgboost-default-feat

0.85

0.7

0.22

3.46

0

0

RduNoduhB20220809154026

dummy-median-model

1.1

0.82

-0.0

3.34

0

0

RduNoduVk20220809154016

dummy-mean-model

1.1

0.82

-0.0

3.32

0

0