Search Results for author: Austin Atsango

Found 1 papers, 0 papers with code

A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning

no code implementations3 Nov 2022 Austin Atsango, Nathaniel L. Diamant, Ziqing Lu, Tommaso Biancalani, Gabriele Scalia, Kangway V. Chuang

Molecular shape and geometry dictate key biophysical recognition processes, yet many graph neural networks disregard 3D information for molecular property prediction.

Contrastive Learning Molecular Property Prediction +3

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