Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization.
Phani GhanakotaPieter H. BosKyle D. KonzeJoshua StakerGabriel MarquesKyle MarshallKarl LeswingRobert AbelSathesh BhatPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- goal directed
- free energy
- machine learning
- deterministic annealing
- autonomous robots
- fixed point
- belief propagation
- upper bound
- generative model
- computer vision
- feature selection
- unsupervised learning
- competitive learning
- markov random field
- posterior distribution
- text classification
- distributed systems
- supervised learning
- probabilistic model
- objective function
- clustering algorithm
- learning algorithm