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.
By Ricardo Diaz-Rincon, Muxuan Liang, Adolfo Ramirez-Zamora, Benjamin Shickel
The paper introduces the Label-Shift-Adjusted Bayesian Score (LSA score), a nonconformity measure for conformal prediction that corrects Bayesian scores under label shift by applying an importance-weighted transformation of the source predictive distribution. Unlike residual-based scores that produce uniform-width intervals, the LSA score yields shorter, adaptive intervals while maintaining comparable coverage in the target domain. Experiments on molecular property prediction demonstrate that the LSA score outperforms both residual-based and source-based Bayesian scores, though all methods experience some coverage loss under stronger shifts due to density-ratio estimation challenges.
By Hyeonsu Lee, Juyeon Kim, Erkhembayar Jadamba, Seungjin Choi, Hyunjin Shin
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.
By Daniel Bensimon, Sean Xiang Yu, Eric D. Kolaczyk, Archer Y. Yang
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.
By Chengyao Yu, Hongxin Wei, Bingyi Jing
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.
By Yongchan Hong, Defu Cao, Wenjin Liu, Thomas Ku, Jordy Homing Lam, Emily Nguyen, Willie Neiswanger, Vsevolod Katritch, Yan Liu
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.