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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
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property PredictionCode1
3D Infomax improves GNNs for Molecular Property PredictionCode1
Chemical-Reaction-Aware Molecule Representation LearningCode1
3DReact: Geometric deep learning for chemical reactionsCode1
Fast Quantum Property Prediction via Deeper 2D and 3D Graph NetworksCode1
Bayesian Graph Neural Networks for Molecular Property PredictionCode1
A community-powered search of machine learning strategy space to find NMR property prediction modelsCode1
Dynamic In-context Learning with Conversational Models for Data Extraction and Materials Property PredictionCode1
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