3 papers
cs.LG2026
Elite-Weighted Supervised Fine-tuning for Goal-Directed Molecular Optimization
Shiyun Wa, Yifei Wang, Anna G. Green +2
Goal-directed optimization is essential for steering molecular generators to propose candidates with desired properties. However, it is often implemented with policy-gradient reinf…
cs.LG2026
Advancing Ligand-based Virtual Screening and Molecular Generation with Pretrained Molecular Embedding Distance
Shiyun Wa, Yifei Wang, Simone Sciabola +1
Molecular similarity plays a central role in ligand-based drug discovery, such as virtual screening, analog searching, and goal-directed molecular generation. However, traditional…
cs.LG2023
Stable and Interpretable Deep Learning for Tabular Data: Introducing InterpreTabNet with the Novel InterpreStability Metric
Shiyun Wa, Xinai Lu, Minjuan Wang
As Artificial Intelligence (AI) integrates deeper into diverse sectors, the quest for powerful models has intensified. While significant strides have been made in boosting model ca…