pfizer-opensource/symmetry-induced-score-matching
Official implementation of the NeurIPS 25 Paper: "Diffusion Generative Modeling on Lie Group Representations"
This project offers a new way to create complex molecular structures and model how molecules interact, like in drug discovery. It takes in existing molecular data and generates new, plausible molecular conformers or predicts how ligands bind to proteins. Chemists and computational biologists who design new drugs or study molecular behavior would find this useful.
Use this if you need to generate realistic 3D molecular structures or predict precise molecular docking poses with higher accuracy and efficiency than current methods.
Not ideal if your work doesn't involve complex molecular transformations or you are working with simpler, non-geometric data.
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Dec 12, 2025
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