Pairwise Difference Regression: A Machine Learning Meta-algorithm for Improved Prediction and Uncertainty Quantification in Chemical Search.
Michael TynesWenhao GaoDaniel J. BurrillEnrique R. BatistaDanny PerezPing YangNicholas LubbersPublished in: J. Chem. Inf. Model. (2021)
Keyphrases
- improved algorithm
- pairwise
- learning algorithm
- search space
- search strategy
- machine learning
- prediction algorithm
- detection algorithm
- worst case
- exhaustive search
- prediction error
- optimization algorithm
- dynamic programming
- similarity measure
- np hard
- search procedure
- optimal solution
- solution space
- cost function
- regression algorithm
- data mining
- simulated annealing
- segmentation algorithm
- preprocessing
- similarity function
- search results clustering
- search engine
- objective function
- computational complexity
- spectral clustering
- matching algorithm
- regression model
- k means
- expectation maximization
- multi class
- probabilistic model
- active learning