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Author

Lei Deng

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Review Jul 2026

Self-Supervised Learning for Molecular Property Prediction: Methods, Multimodal Insights, and Benchmark Comparisons

This review provides a systematic overview of recent advances in SSL-based molecular property prediction and analyzes how multimodal molecular representation learning by integrating sequence, graph, three-dimensional structure, and textual information can improve the quality and expressiveness of molecular representati...

Shuning Yang, Lei Deng · 0 citations
Open access Aug 2026

Structure-agnostic protein–ligand binding affinity prediction via hierarchical representation alignment

Abstract Motivation To enable real-world protein-ligand affinity prediction, not only out-of-distribution generalization but also robustness to variable structural availability and quality should be considered in model design. Results We present AlignNet, a hierarchical representation alignment framework that mitigates...

Xiaowen Hu, Hong-Yi Huang, Hao Sun et al. · 0 citations

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