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Predicting Activity Cliffs - Can Machine Learning Handle Special Cases?
 

Predicting Activity Cliffs - Can Machine Learning Handle Special Cases?

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  • Outliers in a cliff prediction model are not as severe since SALI changes more slowly than just activity differences
  • For SALI = 0, had to set log10(SALI) = 0Similar performance if we use SALI and not log10(SALI) at least more % variance is explained. Still fail on most significant cliffs

Predicting Activity Cliffs - Can Machine Learning Handle Special Cases? Predicting Activity Cliffs - Can Machine Learning Handle Special Cases? Presentation Transcript