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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 181190 of 691 papers

TitleStatusHype
MolecularGPT: Open Large Language Model (LLM) for Few-Shot Molecular Property PredictionCode1
Molecular Hypergraph Neural NetworksCode1
Molecule Attention TransformerCode1
Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug DiscoveryCode1
ASGN: An Active Semi-supervised Graph Neural Network for Molecular Property PredictionCode1
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic InsightsCode1
An algorithmic framework for synthetic cost-aware decision making in molecular designCode1
Explaining Deep Graph Networks with Molecular CounterfactualsCode1
E(n) Equivariant Topological Neural NetworksCode1
Multi-channel learning for integrating structural hierarchies into context-dependent molecular representationCode1
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