Molecular Transformer for Chemical Reaction Prediction and Uncertainty Estimation.
Philippe SchwallerTeodoro LainoThéophile GaudinPeter BolgarCostas BekasAlpha A. LeePublished in: CoRR (2018)
Keyphrases
- chemical reaction
- chemical reactions
- prediction accuracy
- prediction intervals
- regression model
- parameter estimation
- prediction model
- fuzzy logic
- molecular level
- uncertain data
- prediction error
- estimation algorithm
- accurate estimation
- belief functions
- estimation accuracy
- drug design
- microarray
- fault diagnosis
- power system
- least squares