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Table 4 RMSE of the consensus models developed with different subsets of the PATENTS set

From: The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS

PATENTS subset used to train model

PATENTS subsets

COMBINED

Decomposing

Non-decomposing

Non-decomposing + decomposing

47.7 (40.5)a

36.5 (33.4)

46.9 (33.6)

Decomposing

42.3 (38.9)

64.3 (62.9)

94.9 (70.4)

Non-decomposing

51 (43.1)

36.3 (33.3)

46.5 (33.3)

  1. aValues in parentheses are calculated for compounds with experimental MP values in the [50; 250] °C “drug like” interval