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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

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Showing 311–320 of 691 papers

TitleStatusHype
Improving Molecular Properties Prediction Through Latent Space FusionCode2
Conformal Drug Property Prediction with Density Estimation under Covariate Shift—0
Protein 3D Graph Structure Learning for Robust Structure-based Protein Property Prediction—0
In-Context Learning for Few-Shot Molecular Property Prediction—0
Splicing Up Your Predictions with RNA Contrastive LearningCode0
ADMEOOD: Out-of-Distribution Benchmark for Drug Property Prediction—0
Atom-Motif Contrastive Transformer for Molecular Property Prediction—0
Lo-Hi: Practical ML Drug Discovery BenchmarkCode1
On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions—0
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry—0
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