/tools/ChemGAN-challenge

ChemGAN-challenge

benstaf/ChemGAN-challenge

115 stars55 forksPythonWebsiteAdded February 4, 2026
summary

ChemGAN challenge provides code for a study on using AI to reproduce natural chemical diversity for drug discovery. It employs generative models to design and generate molecules, making it a valuable resource in the field of computational chemistry.

description

Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.

topics

artificial-intelligencegenerative-adversarial-networkreinforcement-learningdrug-discoveryrecurrent-neural-networksdeep-learningmachine-learningchemistry

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