Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy.
Yunsie ChungFlorence H. VermeireHaoyang WuPierre J. WalkerMichael H. AbrahamWilliam H. Green Jr.Published in: J. Chem. Inf. Model. (2022)
Keyphrases
- machine learning approaches
- free energy
- machine learning methods
- machine learning algorithms
- parameter estimation
- upper bound
- machine learning
- belief propagation
- expectation maximization
- data mining methods
- competitive learning
- fixed point
- parameter settings
- mutual information
- maximum likelihood
- preprocessing
- decision trees