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Table 6 RMSE of the final consensus models developed in this and in the previous study [29]

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

Method

PATENTS set

Bergström

Bradley

OCHEM

Enamine

COMBINED

PATENTS + COMBINED

36.5 ± 0.1 (33.7)

31 ± 1 (29)

32.2 ± 0.6 (32.2)

37.9 ± 0.3 (33)

36.3 ± 0.3 (31.1)

36.8 ± 0.3 (32)

COMBINED

44.6 ± 0.1 (40.9)a

34 ± 1 (31)

32.6 ± 0.6 (33.1)

38 ± 0.3 (33.7)

36.8 ± 0.3 (31.5)

37.1 ± 0.3 (32.6)

  1. aThe results of the prediction of the PATENTS set using the model developed in our previous study [29]
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Journal of Cheminformatics

ISSN: 1758-2946

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