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Dynamic prediction with time-dependent marker in survival analysis using supervised functional principal component analysis.

ABSTRACT: Time-varying biomarkers reflect important information on disease progression over time. Dynamic prediction for event occurrence on a real-time basis, utilizing time-varying information, is crucial in making accurate clinical decisions. Functional principal component analysis (FPCA) has been widely adopted in the literature for extracting features from time-varying biomarker trajectories. However, feature extraction via FPCA is conducted independent of the time-to-event response, which may not produce optimal results when the goal lies in prediction. With this consideration, we propose a novel supervised FPCA, where the functional principal components are determined to optimize the association between the time-varying biomarker and time-to-event outcome. The proposed framework also accommodates irregularly spaced and sparse longitudinal data. Our method is empirically shown to retain better discrimination and calibration performance than the unsupervised FPCA method in simulation studies. Application of the proposed method is also illustrated in the Alzheimer's Disease Neuroimaging Initiative database.

SUBMITTER: Shi H

PROVIDER: S-EPMC10025984 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature

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Dynamic prediction with time-dependent marker in survival analysis using supervised functional principal component analysis.

Shi Haolun H Jiang Shu S Cao Jiguo J

Statistics in medicine 20220516 18

Time-varying biomarkers reflect important information on disease progression over time. Dynamic prediction for event occurrence on a real-time basis, utilizing time-varying information, is crucial in making accurate clinical decisions. Functional principal component analysis (FPCA) has been widely adopted in the literature for extracting features from time-varying biomarker trajectories. However, feature extraction via FPCA is conducted independent of the time-to-event response, which may not pr ...[more]

PMID: 35574725

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Project description:The rational design of catalysts remains a challenging endeavor within the broader chemical community owing to the myriad variables that can affect key bond-forming events. Designing selective catalysts for any reaction requires an efficient strategy for discovering predictive structure-activity relationships. Herein, we describe the use of iterative supervised principal component analysis (ISPCA) in de novo catalyst design. The regioselective synthesis of 2,5-dimethyl-1,3,4-triphenyl-1H-pyrrole (C) via a Ti-catalyzed formal [2 + 2 +1] cycloaddition of phenylpropyne and azobenzene was targeted as a proof of principle. The initial reaction conditions led to an unselective mixture of all possible pyrrole regioisomers. ISPCA was conducted on a training set of catalysts, and their performance was regressed against the scores from the top three principal components. Component loadings from this PCA space and k-means clustering were used to inform the design of new test catalysts. The selectivity of a prospective test set was predicted in silico using the ISPCA model, and optimal candidates were synthesized and tested experimentally. This data-driven predictive-modeling workflow was iterated, and after only three generations the catalytic selectivity was improved from 0.5 (statistical mixture of products) to over 11 (>90% C) by incorporating 2,6-dimethyl-4-(pyrrolidin-1-yl)pyridine as a ligand. The origin of catalyst selectivity was probed by examining ISPCA variable loadings in combination with DFT modeling, revealing that ligand lability plays an important role in selectivity. A parallel catalyst search using multivariate linear regression (MLR), a popular approach in catalysis informatics, was also conducted in order to compare these strategies in a hypothetical catalyst scouting campaign. ISPCA appears to be more robust and predictive than MLR when sparse training sets are used that are representative of the data available during the early search for an optimal catalyst. The successful development of a highly selective catalyst without resorting to long, stochastic screening processes demonstrates the inherent power of ISPCA in de novo catalyst design and should motivate the general use of ISPCA in reaction development.

Dataset Information

Dynamic prediction with time-dependent marker in survival analysis using supervised functional principal component analysis.

Publications

Dynamic prediction with time-dependent marker in survival analysis using supervised functional principal component analysis.

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