First of all, thank you for the excellent work on SCAGE! It is a very impressive and useful model.
I am writing to kindly request a utility script that would allow users to easily obtain atom-level representations (e.g., embeddings or hidden states from the pre-trained model) given a molecule's SMILES string.
Such a script would greatly facilitate downstream tasks like interpretability analysis, atom-wise property prediction, or visualization, making the powerful features of SCAGE more accessible for practical research and applications.
First of all, thank you for the excellent work on SCAGE! It is a very impressive and useful model.
I am writing to kindly request a utility script that would allow users to easily obtain atom-level representations (e.g., embeddings or hidden states from the pre-trained model) given a molecule's SMILES string.
Such a script would greatly facilitate downstream tasks like interpretability analysis, atom-wise property prediction, or visualization, making the powerful features of SCAGE more accessible for practical research and applications.