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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 2130 of 691 papers

TitleStatusHype
M^3-20M: A Large-Scale Multi-Modal Molecule Dataset for AI-driven Drug Design and DiscoveryCode2
Generalizable, Fast, and Accurate DeepQSPR with fastpropCode2
Descriptor-based Foundation Models for Molecular Property PredictionCode2
Generative Artificial Intelligence for Navigating Synthesizable Chemical SpaceCode2
CrystalFormer-RL: Reinforcement Fine-Tuning for Materials DesignCode2
A Text-guided Protein Design FrameworkCode2
ProtT3: Protein-to-Text Generation for Text-based Protein UnderstandingCode2
Deconstructing equivariant representations in molecular systemsCode2
MHG-GNN: Combination of Molecular Hypergraph Grammar with Graph Neural NetworkCode2
Can Large Language Models Empower Molecular Property Prediction?Code1
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