Molecular De Novo Design through Transformer-based Reinforcement Learning.

Tao Feng Pengcheng Xu Tianfan Fu Siddhartha Laghuvarapu Jimeng Sun

Published in: CoRR (2023)

Keyphrases

reinforcement learning
machine learning
information systems
fuzzy logic
design process
engineering design
optimal control
evolutionary algorithm
dynamic programming
optimal policy
computer aided
function approximation
design decisions
design methodology