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. The baselines folder consists of all required files related to our extensive benchmarking study. 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.