Reinforcement learning-inspired molecular generation with latent space diffusion and genetic algorithm optimization under affinity and similarity constraints

•A novel RL-inspired framework combines VAE and latent-space diffusion for molecule generation.•Affinity and similarity constraints guide generation toward biologically active candidates.•A genetic algorithm with active learning enables iterative, reward-driven optimization. In deep learning-driven...

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Bibliographic Details

Published in:	Chemical engineering science Vol. 320; p. 122575
Main Authors:	Bai, Can, Wu, Zijian, Han, Xianjun, Huang, Renbao
Format:	Journal Article
Language:	English
Published:	Elsevier Ltd 15.01.2026
Subjects:	Affinity constraints Genetic algorithm optimization Latent space generation Molecular generation Genetic algorithm optimization Affinity constraints Molecular generation Latent space generation
ISSN:	0009-2509
Online Access:	Get full text
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