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Neural networks, whice have had a profound effect on how researchers study complex phenomena, do so through a complex, nonlinear mathematical structure which can be difficult for human researchers to interpret. This obstacle can be especially salient when researchers want to better understand the emergence of particular model behaviors such as bias, overfitting, overparametrization, and more. In Neuroimaging, the understanding of how such phenomena emerge is fundamental to preventing and informing users of the potential risks involved in practice. In this work, we present a novel introspection framework for Deep Learning on Neuroimaging data, which exploits the natural structure of gradient computations via the singular value decomposition of gradient components during reverse-mode auto-differentiation. Unlike post-hoc introspection techniques, which require fully-trained models for evaluation, our method allows for the study of training dynamics on the fly, and even more interestingly, allow for the decomposition of gradients based on which samples belong to particular groups of interest. We demonstrate how the gradient spectra for several common deep learning models differ between schizophrenia and control participants from the COBRE study, and illustrate how these trajectories may reveal specific training dynamics helpful for further analysis.

Our understanding of learning dynamics of deep neural networks (DNNs) remains incomplete. Recent research has begun to uncover the mathematical principles underlying these networks, including the phenomenon of "Neural Collapse", where linear classifiers within DNNs converge to specific geometrical structures during late-stage training. However, the role of geometric constraints in learning extends beyond this terminal phase. For instance, gradients in fully-connected layers naturally develop a low-rank structure due to the accumulation of rank-one outer products over a training batch. Despite the attention given to methods that exploit this structure for memory saving or regularization, the emergence of low-rank learning as an inherent aspect of certain DNN architectures has been under-explored. In this paper, we conduct a comprehensive study of gradient rank in DNNs, examining how architectural choices and structure of the data effect gradient rank bounds. Our theoretical analysis provides these bounds for training fully-connected, recurrent, and convolutional neural networks. We also demonstrate, both theoretically and empirically, how design choices like activation function linearity, bottleneck layer introduction, convolutional stride, and sequence truncation influence these bounds. Our findings not only contribute to the understanding of learning dynamics in DNNs, but also provide practical guidance for deep learning engineers to make informed design decisions.

Deep learning (DL) models have been popular due to their ability to learn directly from the raw data in an end-to-end paradigm, alleviating the concern of a separate error-prone feature extraction phase. Recent DL-based neuroimaging studies have also witnessed a noticeable performance advancement over traditional machine learning algorithms. But the challenges of deep learning models still exist because of the lack of transparency in these models for their successful deployment in real-world applications. In recent years, Explainable AI (XAI) has undergone a surge of developments mainly to get intuitions of how the models reached the decisions, which is essential for safety-critical domains such as healthcare, finance, and law enforcement agencies. While the interpretability domain is advancing noticeably, researchers are still unclear about what aspect of model learning a post hoc method reveals and how to validate its reliability. This paper comprehensively reviews interpretable deep learning models in the neuroimaging domain. Firstly, we summarize the current status of interpretability resources in general, focusing on the progression of methods, associated challenges, and opinions. Secondly, we discuss how multiple recent neuroimaging studies leveraged model interpretability to capture anatomical and functional brain alterations most relevant to model predictions. Finally, we discuss the limitations of the current practices and offer some valuable insights and guidance on how we can steer our future research directions to make deep learning models substantially interpretable and thus advance scientific understanding of brain disorders., Comment: 109 pages, 21 figures

Recent neuroimaging studies that focus on predicting brain disorders via modern machine learning approaches commonly include a single modality and rely on supervised over-parameterized models.However, a single modality provides only a limited view of the highly complex brain. Critically, supervised models in clinical settings lack accurate diagnostic labels for training. Coarse labels do not capture the long-tailed spectrum of brain disorder phenotypes, which leads to a loss of generalizability of the model that makes them less useful in diagnostic settings. This work presents a novel multi-scale coordinated framework for learning multiple representations from multimodal neuroimaging data. We propose a general taxonomy of informative inductive biases to capture unique and joint information in multimodal self-supervised fusion. The taxonomy forms a family of decoder-free models with reduced computational complexity and a propensity to capture multi-scale relationships between local and global representations of the multimodal inputs. We conduct a comprehensive evaluation of the taxonomy using functional and structural magnetic resonance imaging (MRI) data across a spectrum of Alzheimer's disease phenotypes and show that self-supervised models reveal disorder-relevant brain regions and multimodal links without access to the labels during pre-training. The proposed multimodal self-supervised learning yields representations with improved classification performance for both modalities. The concomitant rich and flexible unsupervised deep learning framework captures complex multimodal relationships and provides predictive performance that meets or exceeds that of a more narrow supervised classification analysis. We present elaborate quantitative evidence of how this framework can significantly advance our search for missing links in complex brain disorders.

Supervised machine learning explainability has developed rapidly in recent years. However, clustering explainability has lagged behind. Here, we demonstrate the first adaptation of model-agnostic explainability methods to explain unsupervised clustering. We present two novel "algorithm-agnostic" explainability methods - global permutation percent change (G2PC) and local perturbation percent change (L2PC) - that identify feature importance globally to a clustering algorithm and locally to the clustering of individual samples. The methods are (1) easy to implement and (2) broadly applicable across clustering algorithms, which could make them highly impactful. We demonstrate the utility of the methods for explaining five popular clustering methods on low-dimensional synthetic datasets and on high-dimensional functional network connectivity data extracted from a resting-state functional magnetic resonance imaging dataset of 151 individuals with schizophrenia and 160 controls. Our results are consistent with existing literature while also shedding new light on how changes in brain connectivity may lead to schizophrenia symptoms. We further compare the explanations from our methods to an interpretable classifier and find them to be highly similar. Our proposed methods robustly explain multiple clustering algorithms and could facilitate new insights into many applications. We hope this study will greatly accelerate the development of the field of clustering explainability., Comment: 22 pages, 6 figures

Self-supervised learning has enabled significant improvements on natural image benchmarks. However, there is less work in the medical imaging domain in this area. The optimal models have not yet been determined among the various options. Moreover, little work has evaluated the current applicability limits of novel self-supervised methods. In this paper, we evaluate a range of current contrastive self-supervised methods on out-of-distribution generalization in order to evaluate their applicability to medical imaging. We show that self-supervised models are not as robust as expected based on their results in natural imaging benchmarks and can be outperformed by supervised learning with dropout. We also show that this behavior can be countered with extensive augmentation. Our results highlight the need for out-of-distribution generalization standards and benchmarks to adopt the self-supervised methods in the medical imaging community., Comment: Presented as a RobustML workshop paper at ICLR 2021

Although distributed machine learning has opened up many new and exciting research frontiers, fragmentation of models and data across different machines, nodes, and sites still results in considerable communication overhead, impeding reliable training in real-world contexts. The focus on gradients as the primary shared statistic during training has spawned a number of intuitive algorithms for distributed deep learning; however, gradient-centric training of large deep neural networks (DNNs) tends to be communication-heavy, often requiring additional adaptations such as sparsity constraints, compression, quantization, and more, to curtail bandwidth. We introduce an innovative, communication-friendly approach for training distributed DNNs, which capitalizes on the outer-product structure of the gradient as revealed by the mechanics of auto-differentiation. The exposed structure of the gradient evokes a new class of distributed learning algorithm, which is naturally more communication-efficient than full gradient sharing. Our approach, called distributed auto-differentiation (dAD), builds off a marriage of rank-based compression and the innate structure of the gradient as an outer-product. We demonstrate that dAD trains more efficiently than other state of the art distributed methods on modern architectures, such as transformers, when applied to large-scale text and imaging datasets. The future of distributed learning, we determine, need not be dominated by gradient-centric algorithms., Comment: 8 pages, 6 figures

Sensory input from multiple sources is crucial for robust and coherent human perception. Different sources contribute complementary explanatory factors. Similarly, research studies often collect multimodal imaging data, each of which can provide shared and unique information. This observation motivated the design of powerful multimodal self-supervised representation-learning algorithms. In this paper, we unify recent work on multimodal self-supervised learning under a single framework. Observing that most self-supervised methods optimize similarity metrics between a set of model components, we propose a taxonomy of all reasonable ways to organize this process. We first evaluate models on toy multimodal MNIST datasets and then apply them to a multimodal neuroimaging dataset with Alzheimer's disease patients. We find that (1) multimodal contrastive learning has significant benefits over its unimodal counterpart, (2) the specific composition of multiple contrastive objectives is critical to performance on a downstream task, (3) maximization of the similarity between representations has a regularizing effect on a neural network, which can sometimes lead to reduced downstream performance but still reveal multimodal relations. Results show that the proposed approach outperforms previous self-supervised encoder-decoder methods based on canonical correlation analysis (CCA) or the mixture-of-experts multimodal variational autoEncoder (MMVAE) on various datasets with a linear evaluation protocol. Importantly, we find a promising solution to uncover connections between modalities through a jointly shared subspace that can help advance work in our search for neuroimaging biomarkers.

Introspection of deep supervised predictive models trained on functional and structural brain imaging may uncover novel markers of Alzheimer's disease (AD). However, supervised training is prone to learning from spurious features (shortcut learning) impairing its value in the discovery process. Deep unsupervised and, recently, contrastive self-supervised approaches, not biased to classification, are better candidates for the task. Their multimodal options specifically offer additional regularization via modality interactions. In this paper, we introduce a way to exhaustively consider multimodal architectures for contrastive self-supervised fusion of fMRI and MRI of AD patients and controls. We show that this multimodal fusion results in representations that improve the results of the downstream classification for both modalities. We investigate the fused self-supervised features projected into the brain space and introduce a numerically stable way to do so.

Behavioral changes are the earliest signs of a mental disorder, but arguably, the dynamics of brain function gets affected even earlier. Subsequently, spatio-temporal structure of disorder-specific dynamics is crucial for early diagnosis and understanding the disorder mechanism. A common way of learning discriminatory features relies on training a classifier and evaluating feature importance. Classical classifiers, based on handcrafted features are quite powerful, but suffer the curse of dimensionality when applied to large input dimensions of spatio-temporal data. Deep learning algorithms could handle the problem and a model introspection could highlight discriminatory spatio-temporal regions but need way more samples to train. In this paper we present a novel self supervised training schema which reinforces whole sequence mutual information local to context (whole MILC). We pre-train the whole MILC model on unlabeled and unrelated healthy control data. We test our model on three different disorders (i) Schizophrenia (ii) Autism and (iii) Alzheimers and four different studies. Our algorithm outperforms existing self-supervised pre-training methods and provides competitive classification results to classical machine learning algorithms. Importantly, whole MILC enables attribution of subject diagnosis to specific spatio-temporal regions in the fMRI signal., Comment: Accepted at MICCAI 2020. arXiv admin note: substantial text overlap with arXiv:1912.03130

In the last two decades, unsupervised latent variable models---blind source separation (BSS) especially---have enjoyed a strong reputation for the interpretable features they produce. Seldom do these models combine the rich diversity of information available in multiple datasets. Multidatasets, on the other hand, yield joint solutions otherwise unavailable in isolation, with a potential for pivotal insights into complex systems. To take advantage of the complex multidimensional subspace structures that capture underlying modes of shared and unique variability across and within datasets, we present a direct, principled approach to multidataset combination. We design a new method called multidataset independent subspace analysis (MISA) that leverages joint information from multiple heterogeneous datasets in a flexible and synergistic fashion. Methodological innovations exploiting the Kotz distribution for subspace modeling in conjunction with a novel combinatorial optimization for evasion of local minima enable MISA to produce a robust generalization of independent component analysis (ICA), independent vector analysis (IVA), and independent subspace analysis (ISA) in a single unified model. We highlight the utility of MISA for multimodal information fusion, including sample-poor regimes and low signal-to-noise ratio scenarios, promoting novel applications in both unimodal and multimodal brain imaging data., Comment: For associated code, see https://github.com/rsilva8/MISA For associated data, see https://github.com/rsilva8/MISA-data Submitted to IEEE Transactions on Image Processing on Nov/7/2019: 13 pages, 8 figures Supplement: 16 pages, 5 figures

Blind source separation algorithms such as independent component analysis (ICA) are widely used in the analysis of neuroimaging data. In order to leverage larger sample sizes, different data holders/sites may wish to collaboratively learn feature representations. However, such datasets are often privacy-sensitive, precluding centralized analyses that pool the data at a single site. In this work, we propose a differentially private algorithm for performing ICA in a decentralized data setting. Conventional approaches to decentralized differentially private algorithms may introduce too much noise due to the typically small sample sizes at each site. We propose a novel protocol that uses correlated noise to remedy this problem. We show that our algorithm outperforms existing approaches on synthetic and real neuroimaging datasets and demonstrate that it can sometimes reach the same level of utility as the corresponding non-private algorithm. This indicates that it is possible to have meaningful utility while preserving privacy., Comment: \c{opyright} 2020 IEEE. Personal use of this material is permitted. Permission from IEEE must be obtained for all other uses, in any current or future media, including reprinting/republishing this material for advertising or promotional purposes, creating new collective works, for resale or redistribution to servers or lists, or reuse of any copyrighted component of this work in other works. arXiv admin note: text overlap with arXiv:1904.10059

In this paper, we present our approach to solve a physics-based reinforcement learning challenge "Learning to Run" with objective to train physiologically-based human model to navigate a complex obstacle course as quickly as possible. The environment is computationally expensive, has a high-dimensional continuous action space and is stochastic. We benchmark state of the art policy-gradient methods and test several improvements, such as layer normalization, parameter noise, action and state reflecting, to stabilize training and improve its sample-efficiency. We found that the Deep Deterministic Policy Gradient method is the most efficient method for this environment and the improvements we have introduced help to stabilize training. Learned models are able to generalize to new physical scenarios, e.g. different obstacle courses., Comment: Corrected typos and spelling

We introduce a novel recurrent neural network (RNN) approach to account for temporal dynamics and dependencies in brain networks observed via functional magnetic resonance imaging (fMRI). Our approach directly parameterizes temporal dynamics through recurrent connections, which can be used to formulate blind source separation with a conditional (rather than marginal) independence assumption, which we call RNN-ICA. This formulation enables us to visualize the temporal dynamics of both first order (activity) and second order (directed connectivity) information in brain networks that are widely studied in a static sense, but not well-characterized dynamically. RNN-ICA predicts dynamics directly from the recurrent states of the RNN in both task and resting state fMRI. Our results show both task-related and group-differentiating directed connectivity., Comment: Accepted to Frontiers of Neuroscience

Independent component analysis (ICA), as an approach to the blind source-separation (BSS) problem, has become the de-facto standard in many medical imaging settings. Despite successes and a large ongoing research effort, the limitation of ICA to square linear transformations have not been overcome, so that general INFOMAX is still far from being realized. As an alternative, we present feature analysis in medical imaging as a problem solved by Helmholtz machines, which include dimensionality reduction and reconstruction of the raw data under the same objective, and which recently have overcome major difficulties in inference and learning with deep and nonlinear configurations. We demonstrate one approach to training Helmholtz machines, variational auto-encoders (VAE), as a viable approach toward feature extraction with magnetic resonance imaging (MRI) data.

Deep learning methods have recently made notable advances in the tasks of classification and representation learning. These tasks are important for brain imaging and neuroscience discovery, making the methods attractive for porting to a neuroimager's toolbox. Success of these methods is, in part, explained by the flexibility of deep learning models. However, this flexibility makes the process of porting to new areas a difficult parameter optimization problem. In this work we demonstrate our results (and feasible parameter ranges) in application of deep learning methods to structural and functional brain imaging data. We also describe a novel constraint-based approach to visualizing high dimensional data. We use it to analyze the effect of parameter choices on data transformations. Our results show that deep learning methods are able to learn physiologically important representations and detect latent relations in neuroimaging data., Comment: ICLR 2014 revisions

Nonnegative matrix factorization (NMF) has become a ubiquitous tool for data analysis. An important variant is the sparse NMF problem which arises when we explicitly require the learnt features to be sparse. A natural measure of sparsity is the L$_0$ norm, however its optimization is NP-hard. Mixed norms, such as L$_1$/L$_2$ measure, have been shown to model sparsity robustly, based on intuitive attributes that such measures need to satisfy. This is in contrast to computationally cheaper alternatives such as the plain L$_1$ norm. However, present algorithms designed for optimizing the mixed norm L$_1$/L$_2$ are slow and other formulations for sparse NMF have been proposed such as those based on L$_1$ and L$_0$ norms. Our proposed algorithm allows us to solve the mixed norm sparsity constraints while not sacrificing computation time. We present experimental evidence on real-world datasets that shows our new algorithm performs an order of magnitude faster compared to the current state-of-the-art solvers optimizing the mixed norm and is suitable for large-scale datasets.

Distributions over permutations arise in applications ranging from multi-object tracking to ranking of instances. The difficulty of dealing with these distributions is caused by the size of their domain, which is factorial in the number of considered entities ($n!$). It makes the direct definition of a multinomial distribution over permutation space impractical for all but a very small $n$. In this work we propose an embedding of all $n!$ permutations for a given $n$ in a surface of a hypersphere defined in $\mathbbm{R}^{(n-1)^2}$. As a result of the embedding, we acquire ability to define continuous distributions over a hypersphere with all the benefits of directional statistics. We provide polynomial time projections between the continuous hypersphere representation and the $n!$-element permutation space. The framework provides a way to use continuous directional probability densities and the methods developed thereof for establishing densities over permutations. As a demonstration of the benefits of the framework we derive an inference procedure for a state-space model over permutations. We demonstrate the approach with applications.

We present multiplicative updates for solving hard and soft margin support vector machines (SVM) with non-negative kernels. They follow as a natural extension of the updates for non-negative matrix factorization. No additional param- eter setting, such as choosing learning, rate is required. Ex- periments demonstrate rapid convergence to good classifiers. We analyze the rates of asymptotic convergence of the up- dates and establish tight bounds. We test the performance on several datasets using various non-negative kernels and report equivalent generalization errors to that of a standard SVM., Comment: 4 pages, 1 figure, 1 table