Transformer-based molecular optimization beyond matched molecular pairs

Table 1 Property change encoding

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

ISSN: 1758-2946