Gael Varoquaux

Russell A. Poldrack, Krzysztof J. Gorgolewski, Gael Varoquaux

The reproducibility of scientific research has become a point of critical concern. We argue that openness and transparency are critical for reproducibility, and we outline an ecosystem for open and transparent science that has emerged within the human neuroimaging community. We discuss the range of open data sharing resources that have been developed for neuroimaging data, and the role of data standards (particularly the Brain Imaging Data Structure) in enabling the automated sharing, processing, and reuse of large neuroimaging datasets. We outline how the open-source Python language has provided the basis for a data science platform that enables reproducible data analysis and visualization. We also discuss how new advances in software engineering, such as containerization, provide the basis for greater reproducibility in data analysis. The emergence of this new ecosystem provides an example for many areas of science that are currently struggling with reproducibility.

Ben Van Calster, Gary S. Collins, Andrew J. Vickers et al.

A myriad of measures to illustrate performance of predictive artificial intelligence (AI) models have been proposed in the literature. Selecting appropriate performance measures is essential for predictive AI models that are developed to be used in medical practice, because poorly performing models may harm patients and lead to increased costs. We aim to assess the merits of classic and contemporary performance measures when validating predictive AI models for use in medical practice. We focus on models with a binary outcome. We discuss 32 performance measures covering five performance domains (discrimination, calibration, overall, classification, and clinical utility) along with accompanying graphical assessments. The first four domains cover statistical performance, the fifth domain covers decision-analytic performance. We explain why two key characteristics are important when selecting which performance measures to assess: (1) whether the measure's expected value is optimized when it is calculated using the correct probabilities (i.e., a "proper" measure), and (2) whether they reflect either purely statistical performance or decision-analytic performance by properly considering misclassification costs. Seventeen measures exhibit both characteristics, fourteen measures exhibited one characteristic, and one measure possessed neither characteristic (the F1 measure). All classification measures (such as classification accuracy and F1) are improper for clinically relevant decision thresholds other than 0.5 or the prevalence. We recommend the following measures and plots as essential to report: AUROC, calibration plot, a clinical utility measure such as net benefit with decision curve analysis, and a plot with probability distributions per outcome category.

Riccardo Cappuzzo, Aimee Coelho, Felix Lefebvre et al.

Machine-learning from a disparate set of tables, a data lake, requires assembling features by merging and aggregating tables. Data discovery can extend autoML to data tables by automating these steps. We present an in-depth analysis of such automated table augmentation for machine learning tasks, analyzing different methods for the three main steps: retrieving joinable tables, merging information, and predicting with the resultant table. We use two data lakes: Open Data US, a well-referenced real data lake, and a novel semi-synthetic dataset, YADL (Yet Another Data Lake), which we developed as a tool for benchmarking this data discovery task. Systematic exploration on both lakes outlines 1) the importance of accurately retrieving candidate tables to join, 2) the efficiency of simple merging methods, and 3) the resilience of tree-based learners to noisy conditions. Our experimental environment is easily reproducible and based on open data, to foster more research on feature engineering, autoML, and learning in data lakes.

Alexandre Perez-Lebel, Gael Varoquaux, Sanmi Koyejo et al.

Probabilistic classifiers are central for making informed decisions under uncertainty. Based on the maximum expected utility principle, optimal decision rules can be derived using the posterior class probabilities and misclassification costs. Yet, in practice only learned approximations of the oracle posterior probabilities are available. In this work, we quantify the excess risk (a.k.a. regret) incurred using approximate posterior probabilities in batch binary decision-making. We provide analytical expressions for miscalibration-induced regret ($R^{\mathrm{CL}}$), as well as tight and informative upper and lower bounds on the regret of calibrated classifiers ($R^{\mathrm{GL}}$). These expressions allow us to identify regimes where recalibration alone addresses most of the regret, and regimes where the regret is dominated by the grouping loss, which calls for post-training beyond recalibration. Crucially, both $R^{\mathrm{CL}}$ and $R^{\mathrm{GL}}$ can be estimated in practice using a calibration curve and a recent grouping loss estimator. On NLP experiments, we show that these quantities identify when the expected gain of more advanced post-training is worth the operational cost. Finally, we highlight the potential of multicalibration approaches as efficient alternatives to costlier fine-tuning approaches.

David Sabbagh, Pierre Ablin, Gael Varoquaux et al.

Magnetoencephalography and electroencephalography (M/EEG) can reveal neuronal dynamics non-invasively in real-time and are therefore appreciated methods in medicine and neuroscience. Recent advances in modeling brain-behavior relationships have highlighted the effectiveness of Riemannian geometry for summarizing the spatially correlated time-series from M/EEG in terms of their covariance. However, after artefact-suppression, M/EEG data is often rank deficient which limits the application of Riemannian concepts. In this article, we focus on the task of regression with rank-reduced covariance matrices. We study two Riemannian approaches that vectorize the M/EEG covariance between-sensors through projection into a tangent space. The Wasserstein distance readily applies to rank-reduced data but lacks affine-invariance. This can be overcome by finding a common subspace in which the covariance matrices are full rank, enabling the affine-invariant geometric distance. We investigated the implications of these two approaches in synthetic generative models, which allowed us to control estimation bias of a linear model for prediction. We show that Wasserstein and geometric distances allow perfect out-of-sample prediction on the generative models. We then evaluated the methods on real data with regard to their effectiveness in predicting age from M/EEG covariance matrices. The findings suggest that the data-driven Riemannian methods outperform different sensor-space estimators and that they get close to the performance of biophysics-driven source-localization model that requires MRI acquisitions and tedious data processing. Our study suggests that the proposed Riemannian methods can serve as fundamental building-blocks for automated large-scale analysis of M/EEG.

Sergul Aydore, Bertrand Thirion, Gael Varoquaux

In many applications where collecting data is expensive, for example neuroscience or medical imaging, the sample size is typically small compared to the feature dimension. It is challenging in this setting to train expressive, non-linear models without overfitting. These datasets call for intelligent regularization that exploits known structure, such as correlations between the features arising from the measurement device. However, existing structured regularizers need specially crafted solvers, which are difficult to apply to complex models. We propose a new regularizer specifically designed to leverage structure in the data in a way that can be applied efficiently to complex models. Our approach relies on feature grouping, using a fast clustering algorithm inside a stochastic gradient descent loop: given a family of feature groupings that capture feature covariations, we randomly select these groups at each iteration. We show that this approach amounts to enforcing a denoising regularizer on the solution. The method is easy to implement in many model architectures, such as fully connected neural networks, and has a linear computational cost. We apply this regularizer to a real-world fMRI dataset and the Olivetti Faces datasets. Experiments on both datasets demonstrate that the proposed approach produces models that generalize better than those trained with conventional regularizers, and also improves convergence speed.

Arthur Mensch, Julien Mairal, Bertrand Thirion et al.

We present a matrix-factorization algorithm that scales to input matrices with both huge number of rows and columns. Learned factors may be sparse or dense and/or non-negative, which makes our algorithm suitable for dictionary learning, sparse component analysis, and non-negative matrix factorization. Our algorithm streams matrix columns while subsampling them to iteratively learn the matrix factors. At each iteration, the row dimension of a new sample is reduced by subsampling, resulting in lower time complexity compared to a simple streaming algorithm. Our method comes with convergence guarantees to reach a stationary point of the matrix-factorization problem. We demonstrate its efficiency on massive functional Magnetic Resonance Imaging data (2 TB), and on patches extracted from hyperspectral images (103 GB). For both problems, which involve different penalties on rows and columns, we obtain significant speed-ups compared to state-of-the-art algorithms.

Bertrand Thirion, Andrés Hoyos-Idrobo, Jonas Kahn et al.

The use of brain images as markers for diseases or behavioral differences is challenged by the small effects size and the ensuing lack of power, an issue that has incited researchers to rely more systematically on large cohorts. Coupled with resolution increases, this leads to very large datasets. A striking example in the case of brain imaging is that of the Human Connectome Project: 20 Terabytes of data and growing. The resulting data deluge poses severe challenges regarding the tractability of some processing steps (discriminant analysis, multivariate models) due to the memory demands posed by these data. In this work, we revisit dimension reduction approaches, such as random projections, with the aim of replacing costly function evaluations by cheaper ones while decreasing the memory requirements. Specifically, we investigate the use of alternate schemes, based on fast clustering, that are well suited for signals exhibiting a strong spatial structure, such as anatomical and functional brain images. Our contribution is twofold: i) we propose a linear-time clustering scheme that bypasses the percolation issues inherent in these algorithms and thus provides compressions nearly as good as traditional quadratic-complexity variance-minimizing clustering schemes, ii) we show that cluster-based compression can have the virtuous effect of removing high-frequency noise, actually improving subsequent estimations steps. As a consequence, the proposed approach yields very accurate models on several large-scale problems yet with impressive gains in computational efficiency, making it possible to analyze large datasets.

Alexandre Abraham, Elvis Dohmatob, Bertrand Thirion et al.

Functional Magnetic Resonance Images acquired during resting-state provide information about the functional organization of the brain through measuring correlations between brain areas. Independent components analysis is the reference approach to estimate spatial components from weakly structured data such as brain signal time courses; each of these components may be referred to as a brain network and the whole set of components can be conceptualized as a brain functional atlas. Recently, new methods using a sparsity prior have emerged to deal with low signal-to-noise ratio data. However, even when using sophisticated priors, the results may not be very sparse and most often do not separate the spatial components into brain regions. This work presents post-processing techniques that automatically sparsify brain maps and separate regions properly using geometric operations, and compares these techniques according to faithfulness to data and stability metrics. In particular, among threshold-based approaches, hysteresis thresholding and random walker segmentation, the latter improves significantly the stability of both dense and sparse models.

Gael Varoquaux, Alexandre Gramfort, Bertrand Thirion

Functional neuroimaging can measure the brain?s response to an external stimulus. It is used to perform brain mapping: identifying from these observations the brain regions involved. This problem can be cast into a linear supervised learning task where the neuroimaging data are used as predictors for the stimulus. Brain mapping is then seen as a support recovery problem. On functional MRI (fMRI) data, this problem is particularly challenging as i) the number of samples is small due to limited acquisition time and ii) the variables are strongly correlated. We propose to overcome these difficulties using sparse regression models over new variables obtained by clustering of the original variables. The use of randomization techniques, e.g. bootstrap samples, and clustering of the variables improves the recovery properties of sparse methods. We demonstrate the benefit of our approach on an extensive simulation study as well as two fMRI datasets.