Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications.
Sara TortorellaEmanuele CarosatiGiulia SorbiGiovanni BocciSimon CrossGabriele CrucianiLoriano StorchiPublished in: J. Comput. Chem. (2021)
Keyphrases
- quantum mechanics
- machine learning
- data mining
- chemical reactions
- human decision making
- particle swarm optimisation
- quantum probability
- decision theory
- global optimization
- drug discovery
- theoretical framework
- simulated annealing
- drug design
- support vector machine
- quantum computing
- chemical reaction
- cooperative
- artificial intelligence