3 papers
cs.LG2026
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…
cs.LG2026
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…
cs.LG2025
Can Past Experience Accelerate LLM Reasoning?
Bo Pan, Liang Zhao
Allocating more compute to large language models (LLMs) reasoning has generally been demonstrated to improve their effectiveness, but also results in increased inference time. In c…