Author

Shiyun Wa

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Open access Sep 2026

ActiveFusion: Fused Representations Improve Active Learning for Molecular Property Prediction

This work introduces ActiveFusion, a framework for integrating heterogeneous molecular representations within active learning workflows for molecular property prediction and offers practical guidance for designing active learning pipelines that balance prediction accuracy with chemical space exploration.

Nelson Evbarunegbe, Shiyun Wa, Luke Taylor et al. · Journal of Chemical Informat... · 0 citations

#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