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molecular representation

Papers

Showing 110 of 168 papers

TitleStatusHype
Molecular Machine Learning Using Euler Characteristic TransformsCode0
TRIDENT: Tri-Modal Molecular Representation Learning with Taxonomic Annotations and Local Correspondence0
GeoRecon: Graph-Level Representation Learning for 3D Molecules via Reconstruction-Based Pretraining0
AdaptMol: Adaptive Fusion from Sequence String to Topological Structure for Few-shot Drug Discovery0
2DNMRGym: An Annotated Experimental Dataset for Atom-Level Molecular Representation Learning in 2D NMR via Surrogate SupervisionCode0
Pure Component Property Estimation Framework Using Explainable Machine Learning Methods0
Multi-Modal Molecular Representation Learning via Structure Awareness0
BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models0
Synergistic Benefits of Joint Molecule Generation and Property Prediction0
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy SpectraCode1
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