4 papers
MolMem: Memory-Augmented Agentic Reinforcement Learning for Sample-Efficient Molecular Optimization
Ziqing Wang, Yibo Wen, Abhishek Pandy +2
In drug discovery, molecular optimization aims to iteratively refine a lead compound to improve molecular properties while preserving structural similarity to the original molecule…
POLO: Preference-Guided Multi-Turn Reinforcement Learning for Lead Optimization
Ziqing Wang, Yibo Wen, William Pattie +6
Lead optimization in drug discovery requires efficiently navigating vast chemical space through iterative cycles to enhance molecular properties while preserving structural similar…
Cross-Domain Conditional Diffusion Models for Time Series Imputation
Kexin Zhang, Baoyu Jing, K. Selçuk Candan +4
Cross-domain time series imputation is an underexplored data-centric research task that presents significant challenges, particularly when the target domain suffers from high missi…
A Survey of Large Language Models for Text-Guided Molecular Discovery: from Molecule Generation to Optimization
Ziqing Wang, Kexin Zhang, Zihan Zhao +4
Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language, symbolic not…