"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 2025arXiv:2506.05768

Drug-TTA: Test-Time Adaptation for Drug Virtual Screening via Multi-task Meta-Auxiliary Learning

Ao Shen, Ming'zhi Yuan, Yingfan MA et al.

ICML 2025

Fast Uncovering of Protein Sequence Diversity from Structure

Luca Alessandro Silva, Barthelemy Meynard-Piganeau, Carlo Lucibello et al.

ICLR 2025arXiv:2406.11975
3
citations

PharmacoMatch: Efficient 3D Pharmacophore Screening via Neural Subgraph Matching

Daniel Rose, Oliver Wieder, Thomas Seidel et al.

ICLR 2025arXiv:2409.06316
2
citations

Reframing Structure-Based Drug Design Model Evaluation via Metrics Correlated to Practical Needs

Bowen Gao, Haichuan Tan, Yanwen Huang et al.

ICLR 2025

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

Yicong Chen, Jiahua Rao, Jiancong Xie et al.

NEURIPS 2025