De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network.
Motomichi TashiroYutaka ImamuraMichio KatoudaPublished in: J. Comput. Chem. (2021)
Keyphrases
- recurrent neural networks
- monte carlo tree search
- complex valued
- monte carlo
- feed forward
- tree search algorithm
- reservoir computing
- neural network
- recurrent networks
- echo state networks
- evaluation function
- hidden layer
- real valued
- artificial neural networks
- bayesian reinforcement learning
- search algorithm
- reinforcement learning
- training data
- decision making
- monte carlo search
- learning algorithm