Using the software

[kfir4444]

Hi there,

I am interested in using this software for predicting the geometry of a single reaction, but I am having trouble figuring out the full workflow.
I have successfully installed the package and found the preprocessing script, however, I am not sure what the expected steps are after preprocessing. Could you please provide a brief overview of the workflow of using the trained model?

Thank you for your work on this project!

[galustian]

Hi,

May I ask which type of reaction you are aiming to predict the transition state for? Depending on the reaction class, it will most likely be necessary to first train the model on a dataset of relevant reactions to achieve reliable results.

[kfir4444]

Hey,
I am a developer of the Automated Rate Calculator (ARC) and I would be interested in using goflow as a method of generating transition state guesses, so, I don't have just one reaction.
Do you not think that goflow is capable of performing as a TS guess tool out-of-the-box?

[galustian]

It definitely is. The first step is to train the model on a dataset that is sufficiently similar to the data you plan to evaluate on. Models trained this way generalize far more reliably (which is a core principle of ML-based methods)