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Table 4 Blank-filling substitution suggestions by GMTransformer explain how its working logic

From: Probabilistic generative transformer language models for generative design of molecules

Substitution token

Probability

Action

C

0.895

0

C

0.048

1

C

0.046

2

=

0.007

3

O

0.002

3

C

0.001

3

=

0

2

O

0

1

N

0

1

(

0

3

  1. The masked template is “<mask> C n 1 n n n c 1 S C C ( = O ) N 1 C C c 2 c c c c c 2 1”