arXiv:2607. 06605v1 Announce Type: new Abstract: Conformal prediction is being adopted in drug discovery to put an honest number on model reliability: pick an error rate alpha, and the method returns prediction sets containing the true label with probability at least 1 - alpha.
By Muhammadjon Tursunbadalov (School of Science and Technology, Champions College Prep, United States), Mustafojon Tursunbadalov (School of Science and Technology, Champions College Prep, United States)
The paper introduces a conformal prediction framework designed for molecular property prediction under label shift. By weighting conformal scores with marginal label probability ratios, it generates statistically rigorous prediction intervals without retraining, enabling robust uncertainty quantification when property distributions change. This approach provides actionable confidence measures that improve the reliability of AI-driven predictions in drug discovery.
By Hyeonsu Lee, Juyeon Kim, Erkhembayar Jadamba, Seungjin Choi, Hyunjin Shin
arXiv:2603. 10950v2 Announce Type: replace Abstract: Machine learning methods for identifying molecular structures from tandem mass spectra (MS/MS) have advanced rapidly, yet current approaches still exhibit significant error rates.
By Mira J\"urgens, Gaetan De Waele, Morteza Rakhshaninejad, Willem Waegeman
arXiv:2604. 26498v3 Announce Type: replace Abstract: The rapid growth of molecular foundation models and large language models (LLMs) has encouraged a scale centred view of AI in drug discovery, in which larger pretrained models are expected to supersede compact cheminformatics models.
By Jinjiang Guo, Sheng Ding
Antimicrobial peptides (AMPs) often act against multiple pathogen classes, making multi-label activity prediction a more realistic screening target than binary antimicrobial classification. The ESCAPE...
arXiv:2607. 17671v1 Announce Type: new Abstract: Large-scale single-cell perturbation atlases make it possible to ask an inverse question: given an observed transcriptional response, which annotated targets and compounds in a fixed library are most consistent with that response?
By Kseniia Vaniushkina, Jeongmin Lim, Jinyong Park