. Author manuscript; available in PMC: 2020 May 23.

Published in final edited form as: J Chem Inf Model. 2019 Aug 19;59(9):3645–3654. doi: 10.1021/acs.jcim.9b00313

Table 1.

Accuracy of 6 Solvent Prediction Methods Across Five Reaction Data Sets (Top 1)^a

reaction	kNN with catalyst labels	kNN using catalyst fingerprints	NN with catalyst labels	NN using catalyst fingerprints	SVC with radial basis function	SVC with custom kernel
Friedel–Crafts	79.0	43.4	56.8	70.1	45.9	54.9
Aldol addition	78.0	47.4	47.8	67.0	58.8	66.9
Claisen condensation	80.1	66.0	76.1	78.2	66.2	66.2
Diels–Alder	79.9	58.7	68.5	80.5	59.9	66.8
Wittig	68.8	45.1	59.6	69.4	49.6	58.4

Values are in %.