Interpretable attention-based multi-encoder transformer based QSPR model for assessing toxicity and environmental impact of chemicals
SangYoun Kim, Shahzeb Tariq, SungKu Heo, ChangKyoo Yoo
Topics & Concepts
Quantitative structure–activity relationshipPartition coefficientApplicability domainMolecular descriptorBiochemical engineeringTransformerLogarithmBioconcentrationChemistryComputer scienceMachine learningBiological systemEnvironmental chemistryBioaccumulationEngineeringMathematicsOrganic chemistryBiologyVoltageMathematical analysisElectrical engineeringComputational Drug Discovery MethodsCholinesterase and Neurodegenerative DiseasesMachine Learning in Materials Science