Design of new chemical solvents for CO₂ absorption using a combination of molecular simulations and machine learning

Datasets, models and scripts related to the publication on the design of new amines for the effective CO₂ absoprtion.

./src directiory:

Jupyter notebooks used for model building, evaluation and virtual screening.

./data directiory:

Learning set (descriptors, SMILES of compounds, property values).

./results directiory:

Models and predicted values.

./screening directiory:

Dataset (descriptors, SMILES of compounds) used for screening.