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cs.LG2025
MolMark: Safeguarding Molecular Structures through Learnable Atom-Level Watermarking
Runwen Hu, Peilin Chen, Keyan Ding +1
AI-driven molecular generation is reshaping drug discovery and materials design, yet the lack of protection mechanisms leaves AI-generated molecules vulnerable to unauthorized reus…
cs.LG2025
KEPLA: A Knowledge-Enhanced Deep Learning Framework for Accurate Protein-Ligand Binding Affinity Prediction
Han Liu, Keyan Ding, Peilin Chen +4
Accurate prediction of protein-ligand binding affinity is critical for drug discovery. While recent deep learning approaches have demonstrated promising results, they often rely so…
cs.LG2023★ 1 cited
Graph Sampling-based Meta-Learning for Molecular Property Prediction
Xiang Zhuang, Qiang Zhang, Bin Wu +3
Molecular property is usually observed with a limited number of samples, and researchers have considered property prediction as a few-shot problem. One important fact that has been…