The paper evaluates 22 state‑of‑the‑art large language models on 12 molecular regression datasets in a zero‑shot setting, comparing their predictions to a molecule‑blind reference derived from the datasets’ labels. It finds that many models retrieve published values rather than truly predicting properties, with significant retrieval concentrated on five datasets and additional flagged instances elsewhere. Increasing the reasoning setting doubles the number of flagged model–dataset pairs, and an in‑context blinding experiment reduces but does not eliminate retrieval, also altering model rankings and increasing errors.
By Matthias Busch, Marius Tacke, Sviatlana V. Lamaka, Mikhail L. Zheludkevich, Christian J. Cyron, Roland C. Aydin, Christian Feiler
arXiv:2603. 25857v3 Announce Type: replace Abstract: The capabilities of large language models (LLMs) have expanded beyond natural language processing to scientific prediction tasks, including molecular property prediction.
By Matthias Busch, Marius Tacke, Sviatlana V. Lamaka, Mikhail L. Zheludkevich, Christian J. Cyron, Christian Feiler, Roland C. Aydin
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
arXiv:2606. 05693v1 Announce Type: new Abstract: Large language models (LLMs) have shown promise for molecular property prediction, but their ability to reason over chemical structures remains limited, as molecular representations such as SMILES differ substantially from the natural language on which LLMs are primarily trained.
By Joey Chan, Wonbin Kweon, Ashley Shin, Niharika Bhattacharjee, Pengcheng Jiang, Yue Guo, Jiawei Han
The paper introduces the problem of cross‑lingual loopholes in large language model (LLM) unlearning, where forgetting a fact in one language can leave it accessible in others. It presents a new 174‑language benchmark, the Cross‑Lingual Unlearning Tensor, and proposes COVER, a method that selects a subset of source languages to maximize unlearning coverage under a language budget. Experiments show COVER reduces residual knowledge by 7.8–27.3% compared to uniform selection and works on both synthetic and real low‑resource news data.
By Tyler Skow, Shravan Chaudhari, Rama Chellappa, Abhay Yadav
arXiv:2607. 28684v1 Announce Type: new Abstract: Existing benchmarks for scientific equation discovery are largely composed of well-known equations available in the public domain, making it difficult to determine whether a model is discovering laws from data or merely recalling answers from its training corpus.
By Zhan'ao Yao, Liang Yin, Zhihao Gao, Boxuan Zhang, Xiaoyu Wu, Linjing Li, Rongyan Wang, Tingwei Chen, Youwei Wang, Xiaolin Zhao, Jiahui Shi, Jianjun Liu
arXiv:2606. 12451v1 Announce Type: new Abstract: Large language models deployed as agents over large tool catalogs face a critical tool-retrieval bottleneck.
By Ashutosh Hathidara, Sai Shruthi Sistla, Sebastian Schreiber, Sahil Bansal
arXiv:2607. 25600v1 Announce Type: cross Abstract: Retrieval-augmented generation improves knowledge-intensive question answering, but indiscriminate retrieval can introduce irrelevant evidence and unnecessary computation.
By Chandan Kumar Sah, Xiaoli Lian, Li Zhang
arXiv:2603. 25062v2 Announce Type: replace Abstract: Autoregressive molecular models assign probability to molecular serializations even though chemical identity is invariant to serialization.
By Xinyu Wang, Fei Dou, Jinbo Bi, Minghu Song
The paper evaluates how modern large language models use internal web search to answer factual questions. Using 783 static queries and 288 dynamic queries, the authors find that enabling retrieval improves accuracy on static questions but hurts confidence calibration. On dynamic queries, models often retrieve but still achieve less than 70% accuracy, mainly due to poor query formulation and source selection, indicating that internal web search works better as a quick verification tool than a full information‑retrieval system.
By Sahil Kale
arXiv:2603. 18482v2 Announce Type: replace-cross Abstract: Standard decoding strategies for text generation, including top-$k$, nucleus sampling, and contrastive search, select tokens based on likelihood, restricting outputs to high-probability regions.
By Esteban Garces Arias, Nurzhan Sapargali, Christian Heumann, Matthias A{\ss}enmacher
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.