VQ-Atom: Semantic Discretization of Local Atomic Environments for Molecular Representation Learning
Large language models succeed by combining large-scale pretraining with meaningful discrete tokens. In molecular machine learning, SMILES is widely used as a token representation, but it is primarily a linearization format for molecular graphs rather than a semantic decomposition of chemistry. We propose VQ-Atom, a semantic tokenization framework that assigns discrete atom-level tokens based on local chemical environments via vector quantization. Unlike SMILES tokens, VQ-Atom tokens encode graph-local chemical context and are aligned with molecular structure. On protein-cold drug--target interaction prediction using the KIBA dataset, VQ-Atom substantially improves global ranking performan...
| Authors | Takayuki Kimura |
|---|---|
| Primary category | cs.LG |
| Published | 16 May 2026 |
| Last updated at source | 8 June 2026 |
Silytics shows public metadata from arXiv and links to the original. Information may be incomplete or out of date. Last refreshed 17 October 2026. Licenses and terms of the original apply to the work itself. Not financial, legal or professional advice.