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Table 1 Property change encoding

From: Transformer-based molecular optimization beyond matched molecular pairs

Property Measured unit Threshold Threshold in \(log_{10}\) scale Designed property change tokens
LogD - - - LogD_change_(− inf, − 6.9]
     ...
     LogD_change_(− 0.3, − 0.1]
     LogD_change_(− 0.1, 0.1]
     LogD_change_(0.1, 0.3]
     ...
     LogD_change_(6.9, inf]
Solubility \(\mu\)M low: \(\le\)50 low: \(\le\)1.7 Solubility_low\(\rightarrow\)high
   high: >50 high: >1.7 Solubility_high\(\rightarrow\)low
     Solubility_no_change
Clearance \(\mu\)L/min/mg low: \(\le\)20 low: \(\le\)1.3 Clearance_low\(\rightarrow\)high
   high: >20 high: >1.3 Clearance_high\(\rightarrow\)low
     Clearance_no_change