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Author

Xuan Lin

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#machine learning Review Open access Sep 2026

A Systematic Evaluation of Molecule Generation Models for De Novo Drug Design: From Benchmarks to Practical Insights

A comprehensive evaluation of molecule generation models for de novo drug design, covering 82 methods across five deep generative frameworks, including recurrent neural network (RNN)- and transformer-based models, variational autoencoders (VAEs), generative adversarial networks (GANs), flow-based models, and diffusion...

Xin-Rui Xu, Xue-Er Wang, Dan Luo et al. · 0 citations
Preprint Aug 2026

Learning Molecular Representations from Cellular Phenotypes with Structure Preservation

PhenMol disentangles molecular and cellular representations into shared and private components, enabling phenotype-guided alignment while preserving chemical structures through a dedicated molecular branch, and improves molecular property prediction across 270 bioactivity tasks, molecule--phenotype retrieval, and clini...

Xuan Lin, Jingyu Sheng, Tengfei Ma et al. · 0 citations

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