medical-9
Property Prediction
3260 papers • 126 benchmarks • 313 datasets
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.
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3 papers 782
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Most implemented papers
Neural Message Passing for Quantum Chemistry
O. Vinyals, J. Gilmer, George E. Dahl, S. Schoenholz, Patrick F. Riley•Mon Apr 03 2017
Using MPNNs, state of the art results on an important molecular property prediction benchmark are demonstrated and it is believed future work should focus on datasets with larger molecules or more accurate ground truth labels.
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