The Advent of Generative Chemistry
Quentin Vanhaelen, Yen‐Chu Lin, Alex Zhavoronkov
Abstract
molecular design. Those techniques aim at a more efficient use of the data and a better exploration of the chemical space. We review recent advances for the generation of novel molecules with desired properties with a focus on the applications of GANs, RL, and related techniques. We also discuss the current limitations and challenges in the new growing field of generative chemistry.
Topics & Concepts
Generative grammarComputer scienceChemical spaceAdversarial systemBridging (networking)Artificial intelligenceReinforcement learningData scienceCognitive scienceChemistryDrug discoveryPsychologyBiochemistryComputer networkComputational Drug Discovery MethodsMachine Learning in Materials ScienceInnovative Microfluidic and Catalytic Techniques Innovation