In this repo, you will find all of the files related to the work found at: {insert DOI}, for the ANI/MM model

In the model directory, you will find the python files used for training the ANI/MM models, and also the two fully trained parameter .pt files for the models tested in the ANI/MM paper

In the data directory you will find the datasets used to train the models

Disclamer: everything in this work was done with the TorchANI 1.0 package, since then they have updated to 2.0, so if you are going to go through the code found here, install the older version of torchani