Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation.

Soojung Yang Doyeong Hwang Seul Lee Seongok Ryu Sung Ju Hwang

Published in: NeurIPS (2021)

Keyphrases

reinforcement learning
neural network
pattern discovery
learning algorithm
case study
learning process
state space
markov decision processes
action selection
real time
data mining
machine learning
information retrieval
knowledge discovery
generation process