NeurIPS "virtual screening" Papers

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AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation

Wenyu Zhu, Jianhui Wang, Bowen Gao et al.

NeurIPS 2025posterarXiv:2506.05768

Reinforced Active Learning for Large-Scale Virtual Screening with Learnable Policy Model

Yicong Chen, Jiahua Rao, Jiancong Xie et al.

NeurIPS 2025poster