RIGR: Resonance Invariant Graph Representation for Molecular Property Prediction

This contains the supporting data for our work, "RIGR: Resonance Invariance Graph Representation for Molecular Property Prediction".The primary_data folder contains the primary dataset and all the data splits used in our work. The shapley_values folder contains the calculated Shapley values for all relevant models. For more information, you can refer to our preprint at https://doi.org/10.26434/chemrxiv-2025-qgfxp and visit our user information page at https://github.com/akshatzalte/chemprop/tree/rigr_home.