arXiv:2608. 17678v1 Announce Type: new Abstract: Drug discovery and development underpins healthcare but remains costly and failure-prone.
arXiv:2605. 20468v2 Announce Type: replace Abstract: Effective medication management in Parkinson's Disease (PD) is challenging due to heterogeneous disease progression, variable patient response, and medication side effects.
arXiv:2607. 16675v1 Announce Type: cross Abstract: A point prediction that is well calibrated on average can still be systematically biased conditional on its own value, undermining its use in downstream decision-making.
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. 17601v1 Announce Type: cross Abstract: Accurate protein-ligand binding affinity prediction is central to computational drug discovery, yet modern docking engines frequently disagree without indicating which prediction to trust.
Accurate protein-ligand binding affinity prediction is central to computational drug discovery, yet modern docking engines frequently disagree without indicating which prediction to trust. Consensus scoring and ensemble methods improve mean accuracy but treat all predictions identically without interpretable confidence measures or uncertainty decomposition, ignoring the chemical context of each protein-ligand pair.
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: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.
arXiv:2608. 12100v1 Announce Type: cross Abstract: In high-stakes applications, reliable confidence estimates are as important as the predictions themselves.
arXiv:2509. 15120v2 Announce Type: replace Abstract: In high-stakes scenarios, such as medical imaging applications, it is critical to equip the predictions of a regression model with reliable confidence intervals.
arXiv:2607. 00931v1 Announce Type: new Abstract: Predicting cancer drug response from transcriptomic profiles is a cornerstone of precision oncology, yet the scientific value of machine learning models hinges not solely on predictive accuracy, but also on their capacity to generate reliable biological insights.
arXiv:2607. 16262v1 Announce Type: cross Abstract: The acceleration of automated scientific discovery has been fundamentally bottlenecked by the epistemic gap between the semantic reasoning of large language models (LLMs) and the deterministic physics of mammalian biology.
arXiv:2606. 11044v1 Announce Type: cross Abstract: Conformal predictive systems (CPS) output calibrated bands of CDFs under exchangeability.