# Prediction of logarithmic Henry coefficient for carbon dioxide (out-of-distribution)#

## Task description#

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 out-of-distribution data, this task uses a splitter that splits the data based on quantile bins of the density.

## Overview#

logKH_CO2_ood_plot_latest

## Leaderboard#

ID

Name

Mean Squared Error

Mean Absolute Error

R2 Score

Max Error

Top 50 In Top 50

Top 100 In Top 100

RdedeStm-20220809154539

default-xgboost-default-feat

0.95

0.75

-0.0

3.58

0

0

RduNoduaC20220809154526

dummy-median-model

1.14

0.84

-0.18

3.19

0

0

RduNoduww20220809154446

dummy-mean-model

1.14

0.84

-0.18

3.19

0

0

RduNoduzO20220809154518

dummy-mean-model

1.14

0.84

-0.18

3.19

0

0