Author

Ye Wang

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#generative ai Review Sep 2026

Machine Learning‐Aided Small‐Molecule Virtual Screening: Recent Advances and Future Perspectives

A comprehensive review of how Artificial Intelligence and Machine Learning are redefining this landscape across three critical dimensions outlines the transition toward end‐to‐end, adaptive discovery systems that ensure computational hits are biologically potent, structurally optimized, and synthetically accessible.

Yi-Fei Wang, Nupur Bansal, Shiyun Wa et al. · WIREs Computational Molecula... · 0 citations

#machine learning Preprint Aug 2026

Elite-Weighted Supervised Fine-tuning for Goal-Directed Molecular Optimization

This work introduces Elite-Weighted Supervised Fine-tuning (EW-SFT), which uses reward to guide elite selection of high-scoring molecules, and updates the model by its own pretraining loss on that set, and consistently outperforms the corresponding native optimizers.

Shiyun Wa, Yifei Wang, A. G. Green et al. · 0 citations