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In this paper, we propose to adopt the diffusion approximation tools to study the dynamics of Oja's iteration which is an online stochastic gradient method for the principal component analysis. Oja's iteration maintains a running estimate of the true principal component from streaming data and enjoys less temporal and spatial complexities. We show that the Oja's iteration for the top eigenvector generates a continuous-state discrete-time Markov chain over the unit sphere. We characterize the Oja's iteration in three phases using diffusion approximation and weak convergence tools. Our three-phase analysis further provides a finite-sample error bound for the running estimate, which matches the minimax information lower bound for PCA under bounded noise.

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From only \emph{positive}~(P) and \emph{unlabeled}~(U) data, a binary classifier can be trained with PU learning, in which the state of the art is \emph{unbiased PU learning}. However, if its model is very flexible, its empirical risk on training data will go negative and we will suffer from serious overfitting. In this paper, we propose a \emph{non-negative risk estimator} for PU learning. When being minimized, it is more robust against overfitting and thus we are able to train very flexible models given limited P data. Moreover, we analyze the \emph{bias}, \emph{consistency} and \emph{mean-squared-error reduction} of the proposed risk estimator and the \emph{estimation error} of the corresponding risk minimizer. Experiments show that the proposed risk estimator successfully fixes the overfitting problem of its unbiased counterparts.

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Bayesian optimization has shown success in global optimization of expensive-to-evaluate multimodal objective functions. However, unlike most optimization methods, Bayesian optimization typically does not use derivative information. In this paper we show how Bayesian optimization can exploit derivative information to find good solutions with fewer objective function evaluations. In particular, we develop a novel Bayesian optimization algorithm, the derivative-enabled knowledge-gradient (dKG), which is one-step Bayes-optimal, asymptotically consistent, and provides greater one-step value of information than in the derivative-free setting. dKG accommodates noisy and incomplete derivative information, comes in both sequential and batch forms, and can optionally reduce the computational cost of inference through automatically selected retention of a single directional derivative. We also compute the dKG acquisition function and its gradient using a novel fast discretization-free technique. We show dKG provides state-of-the-art performance compared to a wide range of optimization procedures with and without gradients, on benchmarks including logistic regression, deep learning, kernel learning, and k-nearest neighbors.

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Unlike perfect-information games, imperfect-information games cannot be solved by decomposing the game into subgames that are solved independently. Thus more computationally intensive equilibrium-finding techniques are used, and all decisions must consider the strategy of the game as a whole. While it is not possible to solve an imperfect-information game exactly through decomposition, it is possible to approximate solutions, or improve existing solutions, by solving disjoint subgames. This process is referred to as subgame solving. We introduce subgame solving techniques that outperform prior methods both in theory and practice. We also show how to adapt them, and past subgame-solving techniques, to respond to opponent actions that are outside the original action abstraction; this significantly outperforms the prior state-of-the-art approach, action translation. Finally, we show that subgame solving can be repeated as the game progresses down the tree, leading to significantly lower exploitability. We applied these techniques to develop the first AI to defeat top humans in heads-up no-limit Texas hold'em poker.

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In many machine learning applications, it is important to explain the predictions of a black-box classifier. For example, why does a deep neural network assign an image to a particular class? We cast interpretability of black-box classifiers as a combinatorial maximization problem and propose an efficient streaming algorithm to solve it subject to cardinality constraints. By extending ideas from Badanidiyuru et al. [2014], we provide a constant factor approximation guarantee for our algorithm in the case of random stream order and a weakly submodular objective function. This is the first such theoretical guarantee for this general class of functions, and we also show that no such algorithm exists for a worst case stream order. Our algorithm obtains similar explanations of Inception V3 predictions 10 times faster than the state-of-the-art LIME framework of Ribeiro et al. [2016].

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Understanding why a model made a certain prediction is crucial in many applications. However, with large modern datasets the best accuracy is often achieved by complex models even experts struggle to interpret, such as ensemble or deep learning models. This creates a tension between accuracy and interpretability. In response, a variety of methods have recently been proposed to help users interpret the predictions of complex models. Here, we present a unified framework for interpreting predictions, namely SHAP (SHapley Additive exPlanations), which assigns each feature an importance for a particular prediction. The key components of the SHAP framework are the identification of a class of additive feature importance measures and theoretical results that there is a unique solution in this class with a set of desired properties. This class unifies six existing methods, and several recent methods in this class do not have these desired properties. This means that our framework can inform the development of new methods for explaining prediction models. We demonstrate that several new methods we presented in this paper based on the SHAP framework show better computational performance and better consistency with human intuition than existing methods.

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One of the key challenges of visual perception is to extract abstract models of 3D objects and object categories from visual measurements, which are affected by complex nuisance factors such as viewpoint, occlusion, motion, and deformations. Starting from the recent idea of viewpoint factorization, we propose a new approach that, given a large number of images of an object and no other supervision, can extract a dense object-centric coordinate frame. This coordinate frame is invariant to deformations of the images and comes with a dense equivariant labelling neural network that can map image pixels to their corresponding object coordinates. We demonstrate the applicability of this method to simple articulated objects and deformable objects such as human faces, learning embeddings from random synthetic transformations or optical flow correspondences, all without any manual supervision.

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We propose a novel adaptive test of goodness-of-fit, with computational cost linear in the number of samples. We learn the test features that best indicate the differences between observed samples and a reference model, by minimizing the false negative rate. These features are constructed via Stein's method, meaning that it is not necessary to compute the normalising constant of the model. We analyse the asymptotic Bahadur efficiency of the new test, and prove that under a mean-shift alternative, our test always has greater relative efficiency than a previous linear-time kernel test, regardless of the choice of parameters for that test. In experiments, the performance of our method exceeds that of the earlier linear-time test, and matches or exceeds the power of a quadratic-time kernel test. In high dimensions and where model structure may be exploited, our goodness of fit test performs far better than a quadratic-time two-sample test based on the Maximum Mean Discrepancy, with samples drawn from the model.

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Textual grounding is an important but challenging task for human-computer interaction, robotics and knowledge mining. Existing algorithms generally formulate the task as selection of the solution from a set of bounding box proposals obtained from deep net based systems. In this work, we demonstrate that we can cast the problem of textual grounding into a unified framework that permits efficient search over all possible bounding boxes. Hence, we able to consider significantly more proposals and, due to the unified formulation, our approach does not rely on a successful first stage. Beyond, we demonstrate that the trained parameters of our model can be used as word-embeddings which capture spatial-image relationships and provide interpretability. Lastly, our approach outperforms the current state-of-the-art methods on the Flickr 30k Entities and the ReferItGame dataset by 3.08 and 7.77 respectively.

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We develop a method for comparing hierarchical image representations in terms of their ability to explain perceptual sensitivity in humans. Specifically, we utilize Fisher information to establish a model-derived prediction of local sensitivity to perturbations around a given natural image. For a given image, we compute the eigenvectors of the Fisher information matrix with largest and smallest eigenvalues, corresponding to the model-predicted most- and least-noticeable image distortions, respectively. For human subjects, we then measure the amount of each distortion that can be reliably detected when added to the image, and compare these thresholds to the predictions of the corresponding model. We use this method to test the ability of a variety of representations to mimic human perceptual sensitivity. We find that the early layers of VGG16, a deep neural network optimized for object recognition, provide a better match to human perception than later layers, and a better match than a 4-stage convolutional neural network (CNN) trained on a database of human ratings of distorted image quality. On the other hand, we find that simple models of early visual processing, incorporating one or more stages of local gain control, trained on the same database of distortion ratings, predict human sensitivity significantly …

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We provide novel theoretical insights on structured prediction in the context of efficient convex surrogate loss minimization with consistency guarantees. For any task loss, we construct a convex surrogate that can be optimized via stochastic gradient descent and we prove tight bounds on the so-called "calibration function" relating the excess surrogate risk to the actual risk. In contrast to prior related work, we carefully monitor the effect of the exponential number of classes in the learning guarantees as well as on the optimization complexity. As an interesting consequence, we formalize the intuition that some task losses make learning harder than others, and that the classical 0-1 loss is ill-suited for structured prediction.

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High network communication cost for synchronizing gradients and parameters is the well-known bottleneck of distributed training. In this work, we propose TernGrad that uses ternary gradients to accelerate distributed deep learning in data parallelism. Our approach requires only three numerical levels {-1,0,1} which can aggressively reduce the communication time. We mathematically prove the convergence of TernGrad under the assumption of a bound on gradients. Guided by the bound, we propose layer-wise ternarizing and gradient clipping to improve its convergence. Our experiments show that applying TernGrad on AlexNet doesn’t incur any accuracy loss and can even improve accuracy. The accuracy loss of GoogLeNet induced by TernGrad is less than 2% on average. Finally, a performance model is proposed to study the scalability of TernGrad. Experiments show significant speed gains for various deep neural networks.

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Learning in models with discrete latent variables is challenging due to high variance gradient estimators. Generally, approaches have relied on control variates to reduce the variance of the REINFORCE estimator. Recent work \citep{jang2016categorical, maddison2016concrete} has taken a different approach, introducing a continuous relaxation of discrete variables to produce low-variance, but biased, gradient estimates. In this work, we combine the two approaches through a novel control variate that produces low-variance, \emph{unbiased} gradient estimates. Then, we introduce a novel continuous relaxation and show that the tightness of the relaxation can be adapted online, removing it as a hyperparameter. We show state-of-the-art variance reduction on several benchmark generative modeling tasks, generally leading to faster convergence to a better final log likelihood.

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Background: Deep learning models are typically trained using stochastic gradient descent or one of its variants. These methods update the weights using their gradient, estimated from a small fraction of the training data. It has been observed that when using large batch sizes there is a persistent degradation in generalization performance - known as the "generalization gap" phenomena. Identifying the origin of this gap and closing it had remained an open problem. Contributions: We examine the initial high learning rate training phase. We find that the weight distance from its initialization grows logarithmicaly with the number of weight updates. We therefore propose a "random walk on random landscape" statistical model which is known to exhibit similar "ultra-slow" diffusion behavior. Following this hypothesis we conducted experiments to show empirically that the "generalization gap" stems from the relatively small number of updates rather than the batch size, and can be completely eliminated by adapting the training regime used. We further investigate different techniques to train models in the large-batch regime and present a novel algorithm named "Ghost Batch Normalization" which enables significant decrease in the generalization gap without increasing the number of updates. To validate our findings we conduct several additional experiments …

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We introduce deep neural networks for end-to-end differentiable theorem proving that operate on dense vector representations of symbols. These neural networks are recursively constructed by following the backward chaining algorithm as used in Prolog. Specifically, we replace symbolic unification with a differentiable computation on vector representations of symbols using a radial basis function kernel, thereby combining symbolic reasoning with learning subsymbolic vector representations. The resulting neural network can be trained to infer facts from a given incomplete knowledge base using gradient descent. By doing so, it learns to (i) place representations of similar symbols in close proximity in a vector space, (ii) make use of such similarities to prove facts, (iii) induce logical rules, and (iv) it can use provided and induced logical rules for complex multi-hop reasoning. On four benchmark knowledge bases we demonstrate that this architecture outperforms ComplEx, a state-of-the-art neural link prediction model, while at the same time inducing interpretable function-free first-order logic rules.

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We develop an approach to risk minimization and stochastic optimization that provides a convex surrogate for variance, allowing near-optimal and computationally efficient trading between approximation and estimation error. Our approach builds off of techniques for distributionally robust optimization and Owen's empirical likelihood, and we provide a number of finite-sample and asymptotic results characterizing the theoretical performance of the estimator. In particular, we show that our procedure comes with certificates of optimality, achieving (in some scenarios) faster rates of convergence than empirical risk minimization by virtue of automatically balancing bias and variance. We give corroborating empirical evidence showing that in practice, the estimator indeed trades between variance and absolute performance on a training sample, improving out-of-sample (test) performance over standard empirical risk minimization for a number of classification problems.

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Despite their growing prominence, optimization in generative adversarial networks (GANs) is still a poorly-understood topic. In this paper, we analyze the "gradient descent'' form of GAN optimization (i.e., the natural setting where we simultaneously take small gradient steps in both generator and discriminator parameters). We show that even though GAN optimization does \emph{not} correspond to a convex-concave game even for simple parameterizations, under proper conditions, equilibrium points of this optimization procedure are still \emph{locally asymptotically stable} for the traditional GAN formulation. On the other hand, we show that the recently-proposed Wasserstein GAN can have non-convergent limit cycles near equilibrium. Motivated by this stability analysis, we propose an additional regularization term for gradient descent GAN updates, which \emph{is} able to guarantee local stability for both the WGAN and for the traditional GAN, and which also shows practical promise in speeding up convergence and addressing mode collapse.

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In this paper, we propose ELF, an Extensive, Lightweight and Flexible platform for fundamental reinforcement learning research. Using ELF, we implement a highly customizable real-time strategy (RTS) engine with three game environments (Mini-RTS, Capture the Flag and Tower Defense). Mini-RTS, as a miniature version of StarCraft, captures key game dynamics and runs at 165K frame- per-second (FPS) on a Macbook Pro notebook. When coupled with modern reinforcement learning methods, the system can train a full-game bot against built-in AIs end-to-end in one day with 6 CPUs and 1 GPU. In addition, our platform is flexible in terms of environment-agent communication topologies, choices of RL methods, changes in game parameters, and can host existing C/C++-based game environments like ALE. Using ELF, we thoroughly explore training parameters and show that a network with Leaky ReLU and Batch Normalization coupled with long-horizon training and progressive curriculum beats the rule-based built-in AI more than 70% of the time in the full game of Mini-RTS. Strong performance is also achieved on the other two games. In game replays, we show our agents learn interesting strategies. ELF, along with its RL platform, will be open-sourced.

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Adaptive optimization methods, which perform local optimization with a metric constructed from the history of iterates, are becoming increasingly popular for training deep neural networks. Examples include AdaGrad, RMSProp, and Adam. We show that for simple over-parameterized problems, adaptive methods often find drastically different solutions than vanilla stochastic gradient descent (SGD). We construct an illustrative binary classification problem where the data is linearly separable, SGD achieves zero test error, and AdaGrad and Adam attain test errors arbitrarily close to 1/2. We additionally study the empirical generalization capability of adaptive methods on several state-of-the-art deep learning models. We observe that the solutions found by adaptive methods generalize worse (often significantly worse) than SGD, even when these solutions have better training performance. These results suggest that practitioners should reconsider the use of adaptive methods to train neural networks.

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We introduce Imagination-Augmented Agents (I2As), a novel architecture for deep reinforcement learning combining model-free and model-based aspects. In contrast to most existing model-based reinforcement learning and planning methods, which prescribe how a model should be used to arrive at a policy, I2As learn to interpret predictions from a trained environment model to construct implicit plans in arbitrary ways, by using the predictions as additional context in deep policy networks. I2As show improved data efficiency, performance, and robustness to model misspecification compared to several strong baselines.

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Most distributed machine learning systems nowadays, including TensorFlow and CNTK, are built in a centralized fashion. One bottleneck of centralized algorithms lies on high communication cost on the central node. Motivated by this, we ask, can decentralized algorithms be faster than its centralized counterpart? Although decentralized PSGD (D-PSGD) algorithms have been studied by the control community, existing analysis and theory do not show any advantage over centralized PSGD (C-PSGD) algorithms, simply assuming the application scenario where only the decentralized network is available. In this paper, we study a D-PSGD algorithm and provide the first theoretical analysis that indicates a regime in which decentralized algorithms might outperform centralized algorithms for distributed stochastic gradient descent. This is because D-PSGD has comparable total computational complexities to C-PSGD but requires much less communication cost on the busiest node. We further conduct an empirical study to validate our theoretical analysis across multiple frameworks (CNTK and Torch), different network configurations, and computation platforms up to 112 GPUs. On network configurations with low bandwidth or high latency, D-PSGD can be up to one order of magnitude faster than its well-optimized centralized counterparts.

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Answering "What if?" questions is important in many domains. For example, would a patient's disease progression slow down if I were to give them a dose of drug A? Ideally, we answer our question using an experiment, but this is not always possible (e.g., it may be unethical). As an alternative, we can use non-experimental data to learn models that make counterfactual predictions of what we would observe had we run an experiment. In this paper, we propose the counterfactual GP, a counterfactual model of continuous-time trajectories (time series) under sequences of actions taken in continuous-time. We develop our model within the potential outcomes framework of Neyman and Rubin. The counterfactual GP is trained using a joint maximum likelihood objective that adjusts for dependencies between observed actions and outcomes in the training data. We report two sets of experimental results using the counterfactual GP. The first shows that it can be used to learn the natural progression (i.e. untreated progression) of biomarker trajectories from observational data. In the second, we show how the CGP can be used for medical decision support by learning counterfactual models of renal health under different types of dialysis.

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This paper studies the evaluation of policies that recommend an ordered set of items (e.g., a ranking) based on some context---a common scenario in web search, ads, and recommendation. We build on techniques from combinatorial bandits to introduce a new practical estimator. A thorough empirical evaluation on real-world data reveals that our estimator is accurate in a variety of settings, including as a subroutine in a learning-to-rank task, where it achieves competitive performance. We derive conditions under which our estimator is unbiased---these conditions are weaker than prior heuristics for slate evaluation---and experimentally demonstrate a smaller bias than parametric approaches, even when these conditions are violated. Finally, our theory and experiments also show exponential savings in the amount of required data compared with general unbiased estimators.

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We introduce a practical way of introducing convolutional structure into Gaussian processes, which makes them better suited to high-dimensional inputs like images than existing kernels. The main contribution of our work is the construction of an inter-domain inducing point approximation that is well-tailored to the convolutional kernel. This allows us to gain the generalisation benefit of a convolutional kernel, together with fast but accurate posterior inference. We investigate several variations of the convolutional kernel, and apply it to MNIST and CIFAR-10 that have been known to be challenging for Gaussian processes. We also show how the marginal likelihood can be used to find an optimal weighting between convolutional and RBF kernels to further improve performance. We hope this illustration of the usefulness of a marginal likelihood will help to automate discovering architectures in larger models.

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We introduce a new formulation of the Hidden Parameter Markov Decision Process (HiP-MDP), a framework for modeling families of related tasks using low-dimensional latent embeddings. We replace the original Gaussian Process-based model with a Bayesian Neural Network. Our new framework correctly models the joint uncertainty in the latent weights and the state space and has more scalable inference, thus expanding the scope the HiP-MDP to applications with higher dimensions and more complex dynamics.

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Autonomous agents optimize the reward function we give them. What they don't know is how hard it is for us to design a reward function that actually captures what we want. When designing the reward, we might think of some specific scenarios (driving on clean roads), and make sure that the reward will lead to the right behavior in \emph{those} scenarios. Inevitably, agents encounter \emph{new} scenarios (snowy roads), and optimizing the reward can lead to undesired behavior (driving too fast). Our insight in this work is that reward functions are merely \emph{observations} about what the designer \emph{actually} wants, and that they should be interpreted in the context in which they were designed. We introduce \emph{Inverse Reward Design} (IRD) as the problem of inferring the true reward based on the designed reward and the training MDP. We introduce approximate methods for solving IRD problems, and use their solution to plan risk-averse behavior in test MDPs. Empirical results suggest that this approach takes a step towards alleviating negative side effects and preventing reward hacking.

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Machine learning can impact people with legal or ethical consequences when it is used to automate decisions in areas such as insurance, lending, hiring, and predictive policing. In many of these scenarios, previous decisions have been made that are unfairly biased against certain subpopulations, for example those of a particular race, gender, or sexual orientation. Since this past data may be biased, machine learning predictors must account for this to avoid perpetuating or creating discriminatory practices. In this paper, we develop a framework for modeling fairness using tools from causal inference. Our definition of counterfactual fairness captures the intuition that a decision is fair towards an individual if it the same in (a) the actual world and (b) a counterfactual world where the individual belonged to a different demographic group. We demonstrate our framework on a real-world problem of fair prediction of success in law school.

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In large part, rodents “see” the world through their whiskers, a powerful tactile sense enabled by a series of brain areas that form the whisker-trigeminal system. Raw sensory data arrives in the form of mechanical input to the exquisitely sensitive, actively-controllable whisker array, and is processed through a sequence of neural circuits, eventually arriving in cortical regions that communicate with decision making and memory areas. Although a long history of experimental studies has characterized many aspects of these processing stages, the computational operations of the whisker-trigeminal system remain largely unknown. In the present work, we take a goal-driven deep neural network (DNN) approach to modeling these computations. First, we construct a biophysically-realistic model of the rat whisker array. We then generate a large dataset of whisker sweeps across a wide variety of 3D objects in highly-varying poses, angles, and speeds. Next, we train DNNs from several distinct architectural families to solve a shape recognition task in this dataset. Each architectural family represents a structurally-distinct hypothesis for processing in the whisker-trigeminal system, corresponding to different ways in which spatial and temporal information can be integrated. We find that most networks perform poorly on the challenging shape recognition task, but that specific …

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Autoregressive models are among the best performing neural density estimators. We describe an approach for increasing the flexibility of an autoregressive model, based on modelling the random numbers that the model uses internally when generating data. By constructing a stack of autoregressive models, each modelling the random numbers of the next model in the stack, we obtain a type of normalizing flow suitable for density estimation, which we call Masked Autoregressive Flow. This type of flow is closely related to Inverse Autoregressive Flow and is a generalization of Real NVP. Masked Autoregressive Flow achieves state-of-the-art performance in a range of general-purpose density estimation tasks.

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Population activity measurement by calcium imaging can be combined with cellular resolution optogenetic activity perturbations to enable the mapping of neural connectivity in vivo. This requires accurate inference of perturbed and unperturbed neural activity from calcium imaging measurements, which are noisy and indirect, and can also be contaminated by photostimulation artifacts. We have developed a new fully Bayesian approach to jointly inferring spiking activity and neural connectivity from in vivo all-optical perturbation experiments. In contrast to standard approaches that perform spike inference and analysis in two separate maximum-likelihood phases, our joint model is able to propagate uncertainty in spike inference to the inference of connectivity and vice versa. We use the framework of variational autoencoders to model spiking activity using discrete latent variables, low-dimensional latent common input, and sparse spike-and-slab generalized linear coupling between neurons. Additionally, we model two properties of the optogenetic perturbation: off-target photostimulation and photostimulation transients. Our joint model includes at least two sets of discrete random variables; to avoid the dramatic slowdown typically caused by being unable to differentiate such variables, we introduce two strategies that have not, to our knowledge, been used with variational autoencoders. Using this model, we were able to fit models on …

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We study the problem of designing objective models for machine learning tasks defined on finite \emph{sets}. In contrast to the traditional approach of operating on fixed dimensional vectors, we consider objective functions defined on sets and are invariant to permutations. Such problems are widespread, ranging from the estimation of population statistics, to anomaly detection in piezometer data of embankment dams, to cosmology. Our main theorem characterizes the permutation invariant objective functions and provides a family of functions to which any permutation invariant objective function must belong. This family of functions has a special structure which enables us to design a deep network architecture that can operate on sets and which can be deployed on a variety of scenarios including both unsupervised and supervised learning tasks. We demonstrate the applicability of our method on population statistic estimation, point cloud classification, set expansion, and outlier detection.

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The iterations of many first-order algorithms, when applied to minimizing common regularized regression functions, often resemble neural network layers with pre-specified weights. This observation has prompted the development of learning-based approaches that purport to replace these iterations with enhanced surrogates forged as DNN models from available training data. For example, important NP-hard sparse estimation problems have recently benefitted from this genre of upgrade, with simple feedforward or recurrent networks ousting proximal gradient-based iterations. Analogously, this paper demonstrates that more powerful Bayesian algorithms for promoting sparsity, which rely on complex multi-loop majorization-minimization techniques, mirror the structure of more sophisticated long short-term memory (LSTM) networks, or alternative gated feedback networks previously designed for sequence prediction. As part of this development, we examine the parallels between latent variable trajectories operating across multiple time-scales during optimization, and the activations within deep network structures designed to adaptively model such characteristic sequences. The resulting insights lead to a novel sparse estimation system that, when granted training data, can estimate optimal solutions efficiently in regimes where other algorithms fail, including practical direction-of-arrival (DOA) and 3D geometry recovery problems. The underlying principles we expose are also suggestive of a learning process for a richer class of multi-loop algorithms …