相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。In Need of Bias Control: Evaluating Chemical Data for Machine Learning in Structure-Based Virtual Screening
Jochen Sieg et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
No Support for Historical Candidate Gene or Candidate Gene-by-Interaction Hypotheses for Major Depression Across Multiple Large Samples
Richard Border et al.
AMERICAN JOURNAL OF PSYCHIATRY (2019)
Cross-validation failure: Small sample sizes lead to large error bars
Gael Varoquaux
NEUROIMAGE (2018)
Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization
Izhar Wallach et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
Andreas Mayr et al.
CHEMICAL SCIENCE (2018)
MoleculeNet: a benchmark for molecular machine learning
Zhenqin Wu et al.
CHEMICAL SCIENCE (2018)
Deep learning for computational chemistry
Garrett B. Goh et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Confidence limits, error bars and method comparison in molecular modeling. Part 2: comparing methods
A. Nicholls
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2016)
Dealing with the evaluation of supervised classification algorithms
Guzman Santafe et al.
ARTIFICIAL INTELLIGENCE REVIEW (2015)
The Precision-Recall Plot Is More Informative than the ROC Plot When Evaluating Binary Classifiers on Imbalanced Datasets
Takaya Saito et al.
PLOS ONE (2015)
Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals
A. Nicholls
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)
The ChEMBL bioactivity database: an update
A. Patricia Bento et al.
NUCLEIC ACIDS RESEARCH (2014)
Modeling, Informatics, and the Quest for Reproducibility
W. Patrick Walters
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Is that a scientific publication or an advertisement? Reproducibility, source code and data in the computational chemistry literature
Gregory A. Landrum et al.
FUTURE MEDICINAL CHEMISTRY (2012)
A practical tutorial on the use of nonparametric statistical tests as a methodology for comparing evolutionary and swarm intelligence algorithms
Joaquin Derrac et al.
SWARM AND EVOLUTIONARY COMPUTATION (2011)
Extended-Connectivity Fingerprints
David Rogers et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Measuring classifier performance: a coherent alternative to the area under the ROC curve
David J. Hand
MACHINE LEARNING (2009)
What do we know and when do we know it?
Anthony Nicholls
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2008)
A probability-based measure of effect size: Robustness to base rates and other factors
John Ruscio
PSYCHOLOGICAL METHODS (2008)
Bias in error estimation when using cross-validation for model selection
S Varma et al.
BMC BIOINFORMATICS (2006)
分享论文
