15 citations · 15 across the 3 of their papers we have counts for
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.LG2023
Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening
Zhonglin Cao, Simone Sciabola, Ye Wang
Virtual screening of large compound libraries to identify potential hit candidates is one of the earliest steps in drug discovery. As the size of commercially available compound co…
cs.LG2022★ 15 cited
A Transformer-based Generative Model for De Novo Molecular Design
Wenlu Wang, Ye Wang, Honggang Zhao +1
In the scope of drug discovery, the molecular design aims to identify novel compounds from the chemical space where the potential drug-like molecules are estimated to be in the ord…