1 citations · 1 across the 9 of their papers we have counts for
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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…
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…
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…
GraphNarrator: Generating Textual Explanations for Graph Neural Networks
Bo Pan, Zhen Xiong, Guanchen Wu +3
Graph representation learning has garnered significant attention due to its broad applications in various domains, such as recommendation systems and social network analysis. Despi…
TAGA: Text-Attributed Graph Self-Supervised Learning by Synergizing Graph and Text Mutual Transformations
Zheng Zhang, Yuntong Hu, Bo Pan +2
Text-Attributed Graphs (TAGs) enhance graph structures with natural language descriptions, enabling detailed representation of data and their relationships across a broad spectrum…