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| 1 | +@Article{Chen_arXiv_2025_p2506.00880, |
| 2 | + author = {Zhuo Chen and Yizhen Zheng and Huan Yee Koh and Hongxin Xiang and |
| 3 | + Linjiang Chen and Wenjie Du and Yang Wang}, |
| 4 | + title = {{ModuLM: Enabling Modular and Multimodal Molecular Relational Learning |
| 5 | + with Large Language Models}}, |
| 6 | + journal = {arXiv}, |
| 7 | + year = 2025, |
| 8 | + pages = {2506.00880}, |
| 9 | + doi = {10.48550/arXiv.2506.00880}, |
| 10 | + abstract = {Molecular Relational Learning (MRL) aims to understand interactions |
| 11 | + between molecular pairs, playing a critical role in advancing |
| 12 | + biochemical research. With the recent development of large language |
| 13 | + models (LLMs), a growing number of studies have explored the |
| 14 | + integration of MRL with LLMs and achieved promising results. However, |
| 15 | + the increasing availability of diverse LLMs and molecular structure |
| 16 | + encoders has significantly expanded the model space, presenting major |
| 17 | + challenges for benchmarking. Currently, there is no LLM framework that |
| 18 | + supports both flexible molecular input formats and dynamic |
| 19 | + architectural switching. To address these challenges, reduce redundant |
| 20 | + coding, and ensure fair model comparison, we propose ModuLM, a |
| 21 | + framework designed to support flexible LLM-based model construction |
| 22 | + and diverse molecular representations. ModuLM provides a rich suite of |
| 23 | + modular components, including 8 types of 2D molecular graph encoders, |
| 24 | + 11 types of 3D molecular conformation encoders, 7 types of interaction |
| 25 | + layers, and 7 mainstream LLM backbones. Owing to its highly flexible |
| 26 | + model assembly mechanism, ModuLM enables the dynamic construction of |
| 27 | + over 50,000 distinct model configurations. In addition, we provide |
| 28 | + comprehensive results to demonstrate the effectiveness of ModuLM in |
| 29 | + supporting LLM-based MRL tasks.}, |
| 30 | +} |
| 31 | + |
1 | 32 | @Article{Zeng_JChemTheoryComput_2025_v21_p4375, |
2 | 33 | author = {Jinzhe Zeng and Duo Zhang and Anyang Peng and Xiangyu Zhang and Sensen |
3 | 34 | He and Yan Wang and Xinzijian Liu and Hangrui Bi and Yifan Li and Chun |
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