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cs.LG2026
When Molecular Similarity Works: Property Cliffs Reveal Hidden Errors
Di Hu, Kun Li, Haojie Rao +6
Accurate prediction of molecular properties underpins drug discovery and material design, yet even state-of-the-art models remain vulnerable to localized failure modes that aggrega…
cs.LG2026
Rethinking Molecular OOD Generalization via Target-Aware Source Selection
Zhuohao Lin, Kun Li, Jiameng Chen +4
Robust prediction of molecular properties under extreme out-of-distribution (OOD) scenarios is a pivotal bottleneck in AI-driven drug discovery. Current scaffold-splitting protocol…
cs.LG2025
Multi-Omics Analysis for Cancer Subtype Inference via Unrolling Graph Smoothness Priors
Jielong Lu, Zhihao Wu, Jiajun Yu +2
Integrating multi-omics datasets through data-driven analysis offers a comprehensive understanding of the complex biological processes underlying various diseases, particularly can…