arXiv:2606. 03057v1 Announce Type: cross Abstract: Large language models (LLMs) are increasingly used for molecular tasks, but it remains unclear which molecular representation to use.
By Arun Raja, Garrett M. Morris, Kian Ming A. Chai
The paper audits 22 frontier language models on 12 molecular property regression benchmarks to assess verbatim retrieval of published values. It finds widespread but benchmark‑specific retrieval, with over 50% of models retrieving exact values on five datasets and isolated occurrences on others. Experiments at different reasoning levels show that higher reasoning increases retrieval flags, and attempts to interrupt retrieval reveal that top models can still recognize transformed SMILES and original labels. Suppressing retrieval reduces prediction error variance, indicating that predictive performance is not solely due to memorized values.
By Matthias Busch, Marius Tacke, Sviatlana V. Lamaka, Mikhail L. Zheludkevich, Christian J. Cyron, Roland C. Aydin, Christian Feiler
arXiv:2608. 03855v1 Announce Type: new Abstract: Transformer models have revolutionized natural language processing (NLP), and text-based molecular representations like SMILES have successfully extended these architectures to chemistry.
By David Ming Segura, Jeremy Goumaz, Joshua W. Sin, Bojana Rankovi\'c, Philippe Schwaller
arXiv:2606. 12113v1 Announce Type: cross Abstract: Transformer-based language models for SMILES strings suffer from a locality gap: standard character-level tokenization fragments chemically meaningful motifs, forcing models to repeatedly learn local syntax at the expense of long-range dependencies.
By Xinni Zhang, Zijing Liu, He Cao, Yu Li, Irwin King
The study investigates how document segmentation and chunk representation affect retrieval-augmented generation (RAG) for chemistry texts. Using the ChemQuests corpus, the authors benchmark 41 embedding models and evaluate them across five chunking strategies, seven chunk sizes, and various overlap settings. They find that embedding choice has the largest impact, with models like E5, BGE, and Nomic performing best, and recommend medium-to-large chunks with fixed-token, recursive-token, or hierarchical-section chunking and low overlap for effective chemistry-aware RAG.
By Mahmoud Amiri, Thomas Bocklitz
Large language models (LLMs) are widely applied across chemical tasks, such as molecular property prediction, which underpins drug discovery. Molecular LLMs represent a molecule through several modalities, notably a 1D SMILES sequence or a 2D molecular graph.