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Property Prediction

Property prediction involves forecasting or estimating a molecule's inherent physical and chemical properties based on information derived from its structural characteristics. It facilitates high-throughput evaluation of an extensive array of molecular properties, enabling the virtual screening of compounds. Additionally, it provides the means to predict the unknown attributes of new molecules, thereby bolstering research efficiency and reducing development times.

Papers

Showing 6170 of 691 papers

TitleStatusHype
Artificial Intelligence in Drug Discovery: Applications and TechniquesCode1
ADMET property prediction through combinations of molecular fingerprintsCode1
3D Infomax improves GNNs for Molecular Property PredictionCode1
CrysGNN : Distilling pre-trained knowledge to enhance property prediction for crystalline materialsCode1
Data-Centric Learning from Unlabeled Graphs with Diffusion ModelCode1
Directed Graph Grammars for Sequence-based LearningCode1
CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine LearningCode1
A community-powered search of machine learning strategy space to find NMR property prediction modelsCode1
Can Large Language Models Understand Molecules?Code1
A graph representation of molecular ensembles for polymer property predictionCode1
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