most citedUncertainty-Aware Multi-Objective Reinforcement Learning-Guided Diffusion Models for 3D De Novo Molecular Design

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Uncertainty-Aware Multi-Objective Reinforcement Learning-Guided Diffusion Models for 3D De Novo Molecular Design

Lianghong Chen, Dongkyu Eugene Kim, Mike Domaratzki +1

Designing de novo 3D molecules with desirable properties remains a fundamental challenge in drug discovery and molecular engineering. While diffusion models have demonstrated remar…