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GeoGraph: Geometric and Graph-based Ensemble Descriptors for Intrinsically Disordered Proteins
Eoin Quinn, Marco Carobene, Jean Quentin, Sebastien Boyer, Miguel Arbes\'u, Oliver Bent
https://arxiv.org/abs/2510.00774

GeoGraph: Geometric and Graph-based Ensemble Descriptors for Intrinsically Disordered Proteins
While deep learning has revolutionized the prediction of rigid protein structures, modelling the conformational ensembles of Intrinsically Disordered Proteins (IDPs) remains a key frontier. Current AI paradigms present a trade-off: Protein Language Models (PLMs) capture evolutionary statistics but lack explicit physical grounding, while generative models trained to model full ensembles are computationally expensive. In this work we critically assess these limits and propose a path forward. We i…