Chemical representation learning for toxicity prediction
Born J, Markert G, Janakarajan N, Kimber T, Volkamer A, Martínez M, Manica M. Chemical representation learning for toxicity prediction. Digital Discovery 2023, 2: 674-691. DOI: 10.1039/d2dd00099g.Peer-Reviewed Original ResearchChemical language modelsLanguage modelMolecular property prediction tasksMolecular property prediction modelProperty prediction tasksMolecular property predictionExplicit supervisionAttention weightsMultiscale convolutionData augmentationPrediction taskToxicity datasetMolecular representationsProperty prediction modelsImproved accuracyModel reliabilityDatasetProperty predictionChemical representationsToxicity predictionPrediction uncertaintyUncertainty estimationDrug discoveryRepresentationPrediction modelFLAN: feature-wise latent additive neural models for biological applications
Nguyen A, Vasilaki S, Martínez M. FLAN: feature-wise latent additive neural models for biological applications. Briefings In Bioinformatics 2023, 24: bbad056. PMID: 37031956, PMCID: PMC10199769, DOI: 10.1093/bib/bbad056.Peer-Reviewed Original ResearchConceptsLearning modelsDeep neural networksDeep learning modelsMachine learning modelsBenchmark datasetsLatent spaceNeural modelNeural networkAlgorithmic decisionsEnd-usersBlack-boxComplex datasetsAggregated representationDecision processCritical scenariosImpressive resultsDatasetIndividual featuresRepresentationBiological domainData availabilityCodeUsersDecisionPerformance