Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization

Undetected overfitting can occur when there are significant redundancies between training and validation data. We describe AVE, a new measure of training-validation redundancy for ligand-based classification problems that accounts for the similarity amongst inactive molecules as well as active. We investigated seven widely-used benchmarks for virtual screening and classification, and show that the amount of AVE bias strongly correlates with the performance of ligand-based predictive methods irrespective of the predicted property, chemical fingerprint, similarity measure, or previously-applied unbiasing techniques. Therefore, it may be that the previously-reported performance of most ligand-based methods can be explained by overfitting to benchmarks rather than good prospective accuracy

Modeling Financial Time Series with Artificial Neural Networks

Financial time series convey the decisions and actions of a population of human actors over time. Econometric and regressive models have been developed in the past decades for analyzing these time series. More recently, biologically inspired artificial neural network models have been shown to overcome some of the main challenges of traditional techniques by better exploiting the non-linear, non-stationary, and oscillatory nature of noisy, chaotic human interactions. This review paper explores the options, benefits, and weaknesses of the various forms of artificial neural networks as compared with regression techniques in the field of financial time series analysis.CELEST, a National Science Foundation Science of Learning Center (SBE-0354378); SyNAPSE program of the Defense Advanced Research Project Agency (HR001109-03-0001

CleanML: A Study for Evaluating the Impact of Data Cleaning on ML Classification Tasks

Data quality affects machine learning (ML) model performances, and data scientists spend considerable amount of time on data cleaning before model training. However, to date, there does not exist a rigorous study on how exactly cleaning affects ML -- ML community usually focuses on developing ML algorithms that are robust to some particular noise types of certain distributions, while database (DB) community has been mostly studying the problem of data cleaning alone without considering how data is consumed by downstream ML analytics. We propose a CleanML study that systematically investigates the impact of data cleaning on ML classification tasks. The open-source and extensible CleanML study currently includes 14 real-world datasets with real errors, five common error types, seven different ML models, and multiple cleaning algorithms for each error type (including both commonly used algorithms in practice as well as state-of-the-art solutions in academic literature). We control the randomness in ML experiments using statistical hypothesis testing, and we also control false discovery rate in our experiments using the Benjamini-Yekutieli (BY) procedure. We analyze the results in a systematic way to derive many interesting and nontrivial observations. We also put forward multiple research directions for researchers.Comment: published in ICDE 202