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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 5160 of 691 papers

TitleStatusHype
3D-MolT5: Leveraging Discrete Structural Information for Molecule-Text ModelingCode1
Can Large Language Models Understand Molecules?Code1
Comparison of Atom Representations in Graph Neural Networks for Molecular Property PredictionCode1
Any-Property-Conditional Molecule Generation with Self-Criticism using Spanning TreesCode1
CrysMMNet: Multimodal Representation for Crystal Property PredictionCode1
Fast Quantum Property Prediction via Deeper 2D and 3D Graph NetworksCode1
A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural LanguageCode1
CACTUS: Chemistry Agent Connecting Tool-Usage to ScienceCode1
Can Large Language Models Empower Molecular Property Prediction?Code1
ChemLLM: A Chemical Large Language ModelCode1
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