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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 91100 of 691 papers

TitleStatusHype
Directed Graph Grammars for Sequence-based LearningCode1
GPS++: Reviving the Art of Message Passing for Molecular Property PredictionCode1
An algorithmic framework for synthetic cost-aware decision making in molecular designCode1
CACTUS: Chemistry Agent Connecting Tool-Usage to ScienceCode1
E(n) Equivariant Topological Neural NetworksCode1
Can Large Language Models Empower Molecular Property Prediction?Code1
Graph Transformers for Large GraphsCode1
Self-Supervised Graph Transformer on Large-Scale Molecular DataCode1
Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human LanguageCode1
CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine LearningCode1
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