Dataset · Hugging Face

arifmohamedkhan/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

Name: 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
Creator: arifmohamedkhan
License: mit
Keywords: task_categories:tabular-regression, language:en, license:mit, size_categories:100K<n<1M, region:us, molecular-property-prediction, uncertainty-quantification, conformal-prediction, quantum-chemistry, QM9, representation-selection, information-decomposition

You Need Geometry to Know Where Geometry Helps Complete experimental results + code for the paper: "Uncertainty Source Quality Determines Representation Selection for Molecular Property Prediction" Key Finding Topology-only (SMILES) uncertainty is universally blind to which molecules need 3D geometry. Geometry-aware (Coulomb) uncertainty can identify enrichment targets — but only for multi-body quantum properties. You need geometry to know where geometry helps.… See the full description on the dataset page: https://huggingface.co/datasets/arifmohamedkhan/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.

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Author / organization	arifmohamedkhan
License (as declared)	mit
Downloads	139 (as reported by Hugging Face)
Likes	0
Created	6 July 2026
Last updated at source	6 July 2026

molecular-property-predictionuncertainty-quantificationconformal-predictionquantum-chemistryQM9representation-selectioninformation-decomposition

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