English

GraphBPE: Molecular Graphs Meet Byte-Pair Encoding

Machine Learning 2024-07-30 v1 Artificial Intelligence Chemical Physics Biomolecules

Abstract

With the increasing attention to molecular machine learning, various innovations have been made in designing better models or proposing more comprehensive benchmarks. However, less is studied on the data preprocessing schedule for molecular graphs, where a different view of the molecular graph could potentially boost the model's performance. Inspired by the Byte-Pair Encoding (BPE) algorithm, a subword tokenization method popularly adopted in Natural Language Processing, we propose GraphBPE, which tokenizes a molecular graph into different substructures and acts as a preprocessing schedule independent of the model architectures. Our experiments on 3 graph-level classification and 3 graph-level regression datasets show that data preprocessing could boost the performance of models for molecular graphs, and GraphBPE is effective for small classification datasets and it performs on par with other tokenization methods across different model architectures.

Keywords

Cite

@article{arxiv.2407.19039,
  title  = {GraphBPE: Molecular Graphs Meet Byte-Pair Encoding},
  author = {Yuchen Shen and Barnabás Póczos},
  journal= {arXiv preprint arXiv:2407.19039},
  year   = {2024}
}

Comments

accepted by ICML 2024 AI for Science Workshop

R2 v1 2026-06-28T17:55:08.666Z