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October 20, 2025Open Access

DEMO:Diffusion-based Evolutionary Optimization for 3D Multi-Objective Molecular Generation

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This method combines evolutionary algorithms with diffusion models for effective multi-objective optimization, addressing chemical validity issues.

Experimental results show strong performance in optimizing multi-objective properties while ensuring structural validity.
The novel method integrates a pretrained diffusion model into the evolutionary algorithm, avoiding retraining processes.
Crossover operations are conducted in the noise space of the diffusion model to maintain molecule integrity.
This approach preserves chemical validity and aids in discovering high-performing 3D molecules.

Sun et al. (2025) studied this question.

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This method combines evolutionary algorithms with diffusion models for effective multi-objective optimization, addressing chemical validity issues.