DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach.
Yash KhemchandaniStephen O'HaganSoumitra SamantaNeil SwainstonTimothy J. RobertsDanushka BollegalaDouglas B. KellPublished in: J. Cheminformatics (2020)
Keyphrases
- desirable properties
- multi objective
- reinforcement learning
- multi objective optimization
- evolutionary algorithm
- optimization algorithm
- multiple objectives
- function approximation
- particle swarm optimization
- state space
- random walk
- chemical compounds
- preference relations
- objective function
- weighted graph
- prime implicates
- multi objective optimization problems
- graph mining
- directed graph
- utility function
- structured data
- np complete