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Table 1 Descriptions of datasets used in the work

From: Transformer-CNN: Swiss knife for QSAR modeling and interpretation

Regression tasksClassification tasks
MPMelting point [45]19,104HIVInhibition of HIV replication [46]41,127
BPBoiling point [47]11,893AMESMutagenicity [48]6542
BCFBioconcentration factor [47]378BACEHuman β-secretase 1 (BACE-1) inhibitors [46]1513
FreeSolvFree solvation energy [46]642ClintoxClinical trial toxicity [46]1478
LogSSolubility [49]1311Tox21In-vitro toxicity [46]7831
LipoLipophilicity [50]4200BBBPBlood–brain barrier [46]2,039
BACEIC50 of human β-secretase 1 (BACE-1) inhibitors [46]1513JAK3Janus kinase 3 inhibitor [51]886
DHFRDihydrofolate reductase inhibition [52]739BioDegBiodegradability [53]1737
LELLowest effect level [54]483RP AREndocrine disruptors [55]930