Pursuing a Prospective Perspective

被引：15

作者：

Kearnes, Steven ^{[1
]}

机构：

[1] Google Res, Appl Sci Team, Mountain View, CA 94043 USA

来源：

TRENDS IN CHEMISTRY | 2021年 / 3卷 / 02期

关键词：

D O I：

10.1016/j.trechm.2020.10.012

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Retrospective testing of predictive models does not consider the real-world context in which models are deployed. Prospective validation, however, enables meaningful comparisons between data generation processes by incorporating trained models and considering the subjective decisions that affect reproducibility. Prospective experiments are essential for consistent progress in modeling.

引用

页码：77 / 79

页数：3

共 9 条

[1] Artificial Intelligence in Drug Discovery: Into the Great Wide Open
Bajorath, Jurgen
Kearnes, Steven
Walters, W. Patrick
Meanwell, Nicholas A.
Georg, Gunda I.
Wang, Shaomeng
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 2020, 63 (16) : 8651 - 8652
[2] 50 Years of Data Science
Donoho, David
[J]. JOURNAL OF COMPUTATIONAL AND GRAPHICAL STATISTICS, 2017, 26 (04) : 745 - 766
[3] Chemists: AI Is Here; Unite To Get the Benefits
Griffen, Edward J.
Dossetter, Alexander G.
Leach, Andrew G.
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 2020, 63 (16) : 8695 - 8704
[4] Assessment of the consistency of medicinal chemists in reviewing sets of compounds
Lajiness, MS
Maggiora, GM
Shanmugasundaram, V
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 2004, 47 (20) : 4891 - 4896
[5] Machine Learning on DNA-Encoded Libraries: A New Paradigm for Hit Finding
McCloskey, Kevin
Sigel, Eric A.
Kearnes, Steven
Xue, Ling
Tian, Xia
Moccia, Dennis
Gikunju, Diana
Bazzaz, Sana
Chan, Betty
Clark, Matthew A.
Cuozzo, John W.
Guie, Marie-Aude
Guilinger, John P.
Huguet, Christelle
Hupp, Christopher D.
Keefe, Anthony D.
Mulhern, Christopher J.
Zhang, Ying
Riley, Patrick
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 2020, 63 (16) : 8857 - 8866
[6] McGaughey G., 2016, F1000Research, V5, P597
[7] Closing the Loop: Developing an Integrated Design, Make, and Test Platform for Discovery
Parry, David M.
[J]. ACS MEDICINAL CHEMISTRY LETTERS, 2019, 10 (06): : 848 - 856
[8] Time-Split Cross-Validation as a Method for Estimating the Goodness of Prospective Prediction
Sheridan, Robert P.
[J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2013, 53 (04) : 783 - 790
[9] MoleculeNet: a benchmark for molecular machine learning
Wu, Zhenqin
Ramsundar, Bharath
Feinberg, Evan N.
Gomes, Joseph
Geniesse, Caleb
Pappu, Aneesh S.
Leswing, Karl
Pande, Vijay
[J]. CHEMICAL SCIENCE, 2018, 9 (02) : 513 - 530

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