Chemical Science · 2023 · 45 citations · 18 references
Natural SciencesChemistryComputational ChemistryMachine LearningTheoretical ChemistryChemical Space ExplorationComputational Drug DiscoveryMolecular DescriptorsMolecular ModelingMolecular Property PredictionStructure PredictionChemical PredictionComputational Molecular ModelingComputational Prediction ModelsElectronic Property PredictionInformation Loss AnalysisMachine Learning Property PredictionPredictive Model PerformancePredictive Performance
random alterations in atomic identities. We discuss the challenges and limitations inherent to the use of GPT-3 in molecular machine-learning tasks and suggest potential directions for future research and improvements to address these issues.
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Proceedings of the 24th international conference on Machine learning
2007 · 11.7K citations
arXiv (Cornell University) · 2023 · 2.4K citations · Full text
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