16 citations · 39 across the 17 of their papers we have counts for
4 papers · 1 filter
MolWorld: Molecule World Models for Actionable Molecular Optimization
Yang Qiao, Bo Pan, Hao-Wei Pang +3
Molecular optimization in drug discovery aims to discover molecules with improved target properties, but practical lead optimization often requires more than high predicted scores.…
Retrieval-Augmented Foundation Models for Matched Molecular Pair Transformations to Recapitulate Medicinal Chemistry Intuition
Bo Pan, Peter Zhiping Zhang, Hao-Wei Pang +4
Matched molecular pairs (MMPs) capture the local chemical edits that medicinal chemists routinely use to design analogs, but existing ML approaches either operate at the whole-mole…
Bi-Level Prompt Optimization for Multimodal LLM-as-a-Judge
Bo Pan, Xuan Kan, Kaitai Zhang +6
Large language models (LLMs) have become widely adopted as automated judges for evaluating AI-generated content. Despite their success, aligning LLM-based evaluations with human ju…
Transformer-Based Approach for Automated Functional Group Replacement in Chemical Compounds
Bo Pan, Zhiping Zhang, Kevin Spiekermann +4
Functional group replacement is a pivotal approach in cheminformatics to enable the design of novel chemical compounds with tailored properties. Traditional methods for functional…