"de novo molecular design" Papers

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MoleBridge: Synthetic Space Projecting with Discrete Markov Bridges

Rongchao Zhang, Yu Huang, Yongzhi Cao et al.

NEURIPS 2025poster

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

Lianghong Chen, Dongkyu Kim, Mike Domaratzki et al.

NEURIPS 2025posterarXiv:2510.21153
1
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