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.
arXiv:2607. 22985v1 Announce Type: cross Abstract: Conformalized selection has been widely applied to select high-quality candidates from large datasets with rigorous uncertainty quantification, such as reliable labeling, drug discovery, and the alignment of large language models.
arXiv:2607. 27143v1 Announce Type: new Abstract: High-stakes decision systems in credit scoring, fraud detection, healthcare, and industrial safety require reliable uncertainty quantification under severe class imbalance and asymmetric error costs.
arXiv:2608. 17678v1 Announce Type: new Abstract: Drug discovery and development underpins healthcare but remains costly and failure-prone.
arXiv:2506. 01486v2 Announce Type: replace Abstract: Data imbalance persists as a pervasive challenge in regression tasks, introducing bias in model performance and undermining predictive reliability.
arXiv:2607. 28696v1 Announce Type: new Abstract: Medical vision-language models (VLMs) can retain high observed marginal coverage after clinical shift while substantially under-covering an individual disease class.
arXiv:2607. 18088v1 Announce Type: new Abstract: Standard evaluation of many recognition systems contains distribution shift by construction, since benchmarks place disjoint conditions in the training and test splits.
arXiv:2607. 10729v1 Announce Type: new Abstract: Molecular property models are commonly evaluated by holding out Bemis--Murcko scaffolds, yet a scaffold identifier is only one notion of chemical unfamiliarity.
arXiv:2607. 10729v2 Announce Type: replace Abstract: Molecular property models are commonly evaluated by holding out Bemis-Murcko scaffolds, yet a scaffold identifier is only one notion of chemical unfamiliarity.
arXiv:2604. 11305v3 Announce Type: replace Abstract: Conformal selection (CS) uses calibration data to identify test inputs whose unobserved outcomes are likely to satisfy a pre-specified minimal quality requirement, while controlling the false discovery rate (FDR).
arXiv:2606. 04020v1 Announce Type: cross Abstract: Splice-mediated drug resistance occurs in up to 40% of patients on targeted kinase inhibitors, yet state-of-the-art druggability tools operate on single structures and cannot compare across isoforms.
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?
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.