activity
20232026
most citedACEGEN: Reinforcement learning of generative chemical agents for drug discovery

3 citations · 3 across the 4 of their papers we have counts for

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2 papers · 1 filter

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…