Diterpene structure elucidation

(continued)

1503 examples (diterpene molecules)
23 target relations (labdan(Molecule), clerodan(Molecule), ...)

Background relations

• red(Molecule,AtomMultiplicity,AtomFrequency) only
• prop(Singulets,Dublets,Triplets,Quartets) only
• red() + prop()

Accuracy on unseen cases (10-fold CV)

Using a first-order representation yields much
better results as compared to a propositional representation
 

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