The study evaluates whether a portfolio of compact, semantically named descriptor blocks can match the performance of a 2048‑dimensional CheMeleon embedding in low‑data molecular assays. Using a fixed 11‑dimensional physicochemical base and greedily adding provenance‑screened blocks, the portfolio achieves a mean test AUC of 0.762 across nine ADME/Tox assays, comparable to CheMeleon’s 0.764 and better than Mordred’s 0.756. The results meet a predeclared pooled parity threshold but not all per‑assay thresholds, and further analysis confirms the competitiveness of the auditable representation while highlighting unresolved assay‑level differences.
By Yiqi Yao, Miquel Duran-Frigola
arXiv:2607. 17345v1 Announce Type: new Abstract: Background: Untargeted LC-MS metabolomics requires a long chain of preprocessing decisions, each with several equally defensible options.
By Mohammed Saeed Al-Huraibi, Ihsan Yozgat, Ahmet Kaplan
arXiv:2503. 02781v3 Announce Type: replace-cross Abstract: Predicting clinical outcomes from preclinical data is essential for selecting safe and effective drug combinations and for reducing late-stage failures.
By Yepeng Huang, Xiaorui Su, Varun Ullanat, Intae Moon, Ivy Liang, Lindsay Clegg, Damilola Olabode, Ruthie Johnson, Nicholas Ho, Megan Gibbs, Alexander Gusev, Bino John, Marinka Zitnik
The paper introduces MSAlign, a lightweight model that aligns frozen foundation models for mass spectra (DreaMS) and molecules (MolDeBERTa) to improve metabolite identification from MS/MS spectra. It presents a unified framework for representation alignment and contrastive learning, demonstrates that a score fusion strategy further boosts performance at minimal cost, and addresses evaluation challenges by quantifying distribution shift in data splitting strategies. All resources, including datasets, splits, and code, are publicly released to promote reproducible research.
By Paul Krzakala, Gabriel Melo, Camille Lan\c{c}on, Charlotte Laclau, R\'emi Flamary, Etienne Th\'evenot, Florence d'Alch\'e-Buc
arXiv:2607. 23607v1 Announce Type: new Abstract: Molecular structure elucidation from tandem mass spectra (MS/MS) is a central inverse problem in analytical chemistry.
By Xin Zhao, Yumin Liu, Zhuo Li, Weichu Zheng, Feng Zhu, Xiaokang Yang, Yaohui Jin, Yanyan Xu
arXiv:2607. 04774v1 Announce Type: new Abstract: Untargeted tandem mass spectrometry (MS/MS) detects thousands of small molecules per biological sample, yet most go unidentified because they are absent from spectral libraries.
By Xujun Che, Xiuxia Du, Depeng Xu