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

arXiv — cs.LG•Monday, October 27, 2025 at 4:00:00 AM
PositiveArtificial Intelligence
A new study introduces an innovative approach to designing 3D molecules using uncertainty-aware multi-objective reinforcement learning. This method addresses the challenges faced in drug discovery by improving the control over complex constraints in molecular design. The advancements in diffusion models showcased in this research could significantly enhance the efficiency and effectiveness of creating new drugs, making it a noteworthy development in the field.
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