Digital Discovery · 2023 · 40 citations · 22 references
Natural SciencesChemistryMaterials ScienceComputational ChemistryComputational Materials SciencePolymer ChemistryComputational ModelingGenerative ModelingMaterial ModelingMaterials InformaticsPolymer PhysicsPolymer SimulationGenerative Chemical SpaceGenerative Design SimulationGenerative Models For MaterialsMachine Learning-assisted DesignMacromolecular DesignMolecular GenerationPolymer Network SimulationPolymerization Modeling
Generative BigSMILES (G-BigSMILES) serves as a tool, providing a concise description that enables the generation of realistic ensembles of polymeric molecules, facilitating automated simulations and machine learning.
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Analyzing Learned Molecular Representations for Property Prediction
Kevin Yang, Kyle Swanson, Wengong Jin et al. · Journal of Chemical Information and Modeling · 2019 · 1.8K citations · Full text
Auto-encoder based dimensionality reduction
Yasi Wang, Hongxun Yao, Sicheng Zhao · Neurocomputing · 2015 · 978 citations
InChI, the IUPAC International Chemical Identifier
Stephen R. Heller, Alan D. Mcnaught, Stephen E. Stein et al. · Journal of Cheminformatics · 2015 · 873 citations · Full text