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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.
This article was published in the following journal.
Name: Journal of chemical information and modeling
Learning theorists posit two reinforcement learning systems: model-free and model-based. Model-based learning incorporates knowledge about structure and contingencies in the world to assign candidate ...
Visuospatial cognition has an inherent lateralized bias. Individual differences in the direction and magnitude of this bias are associated with asymmetrical D2/3 dopamine binding and dopamine system g...
Tibial spine fractures (TSFs) are graded according to the Meyers and McKever (MM) classification system, which is based on a qualitative evaluation of plain radiographs. However, although MRI images c...
Any mature field of research in psychology-such as short-term/working memory-is characterized by a wealth of empirical findings. It is currently unrealistic to expect a theory to explain them all; the...
We respond to the comments of Logie and Vandierendonck to our article proposing benchmark findings for evaluating theories and models of short-term and working memory. The response focuses on the two ...
Based on the theory of embodied cognition, which focuses on the influence of sensory and motor processes on cognition, we propose to study the influence of the action on memorization and i...
The purpose of this study is to determine how the dopamine and opioid system is involved in reward processing, specifically in cue-induced reward responding and reward impulsivity, using d...
This study will assess the role of dopamine responses to food reward in Bulimia Nervosa patients, by performing simultaneous Positron Emission Tomography (PET) and Magnetic Resonance (MR) ...
Resident in advanced medical training participated to high fidelity simulation education program in Lyon. Alternatively 1 or 2 resident act during a scenario while the others observe in a ...
The purpose of this study is to establish the dose-response curve for therapeutic doses of d-amphetamine on tasks of motivation and reward learning in the same participants and to use d-am...
The tendency to devalue an outcome as a function of its temporal delay or probability of achievement. It can be evaluated in a psychological paradigm that involves the choice between receiving a smaller immediate reward or a larger delayed reward, and may be used to provide a measure of impulsive behavior.
Any situation where an animal or human is trained to respond differentially to two stimuli (e.g., approach and avoidance) under reward and punishment conditions and subsequently trained under reversed reward values (i.e., the approach which was previously rewarded is punished and vice versa).
A classification of lymphocytes based on structurally or functionally different populations of cells.
A classification of B-lymphocytes based on structurally or functionally different populations of cells.
Various conditions with the symptom of HEADACHE. Headache disorders are classified into major groups, such as PRIMARY HEADACHE DISORDERS (based on characteristics of their headache symptoms) and SECONDARY HEADACHE DISORDERS (based on their etiologies). (International Classification of Headache Disorders, 2nd ed. Cephalalgia 2004: suppl 1)