Molecular Graph Transformer (MGT)

This repository hosts the pre-trained version of the MGT for each task in the MatBench dataset and for the QMOF database. The code for the MGT and the two datasets with pre-compiled graphs are also provided here.

Please visit https://github.com/MolecularGraphTransformer/MGT, which is the GitHub page for the model and contains more information on its usage.

If you wish to use the MGT, please visit the following publication:

• Anselmi, M., Slabaugh, G., Crespo-Otero, R., & Di Tommaso, D. (2024). Molecular Graph Transformer: Stepping Beyond ALIGNN Into Long-Range Interactions. DOI: 10.26434/chemrxiv-2024-rxwbc