miscellaneous-11
mixture property prediction
3260 papers • 126 benchmarks • 313 datasets
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Most implemented papers
MolSets: Molecular Graph Deep Sets Learning for Mixture Property Modeling
Hengrui Zhang, Jie Chen, J. Rondinelli, Wei Chen•Tue Dec 26 2023
MolSets is presented, a specialized ML model for molecular mixtures that leverages a graph neural network and the deep sets architecture to extract information at the molecular level and aggregate it at the mixture level, thus addressing local complexity while retaining global flexibility.
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