OpenRaiser/Intern-Atlas huggingface dataset:
Monotonic Value Function Factorisation for Deep Multi-Agent Reinforcement Learning
Venue: Journal JMLR 2020
Year: 2020

In many real-world settings, a team of agents must coordinate its behaviour while acting in a decentralised fashion. At the same time, it is often possible to train the agents in a centralised fashion where global state information is available and communication constraints are lifted. Learning joint action-values conditioned on extra state information is an attractive way to exploit centralised learning, but the best strategy for then extracting decentralised policies is unclear. Our solution is QMIX, a novel value-based method that can train decentralised policies in a centralised end-to-end fashion. QMIX employs a mixing network that estimates joint action-values as a monotonic combination of per-agent values. We structurally enforce that the joint-action value is monotonic in the per-agent values, through the use of non-negative weights in the mixing network, which guarantees consistency between the centralised and decentralised policies. To evaluate the performance of QMIX, we propose the StarCraft Multi-Agent Challenge (SMAC) as a new benchmark for deep multi-agent reinforcement learning. We evaluate QMIX on a challenging set of SMAC scenarios and show that it significantly outperforms existing multi-agent reinforcement learning methods.
Variational Inference for Computational Imaging Inverse Problems
Venue: Journal JMLR 2020
Year: 2020

Machine learning methods for computational imaging require uncertainty estimation to be reliable in real settings. While Bayesian models offer a computationally tractable way of recovering uncertainty, they need large data volumes to be trained, which in imaging applications implicates prohibitively expensive collections with specific imaging instruments. This paper introduces a novel framework to train variational inference for inverse problems exploiting in combination few experimentally collected data, domain expertise and existing image data sets. In such a way, Bayesian machine learning models can solve imaging inverse problems with minimal data collection efforts. Extensive simulated experiments show the advantages of the proposed framework. The approach is then applied to two real experimental optics settings: holographic image reconstruction and imaging through highly scattering media. In both settings, state of the art reconstructions are achieved with little collection of training data.
Random Smoothing Might be Unable to Certify $\ell_\infty$ Robustness for High-Dimensional Images
Venue: Journal JMLR 2020
Year: 2020

We show a hardness result for random smoothing to achieve certified adversarial robustness against attacks in the $\ell_p$ ball of radius $ε$ when $p>2$. Although random smoothing has been well understood for the $\ell_2$ case using the Gaussian distribution, much remains unknown concerning the existence of a noise distribution that works for the case of $p>2$. This has been posed as an open problem by Cohen et al. (2019) and includes many significant paradigms such as the $\ell_\infty$ threat model. In this work, we show that any noise distribution $\mathcal{D}$ over $\mathbb{R}^d$ that provides $\ell_p$ robustness for all base classifiers with $p>2$ must satisfy $\mathbb{E}η_i^2=Ω(d^{1-2/p}ε^2(1-δ)/δ^2)$ for 99% of the features (pixels) of vector $η\sim\mathcal{D}$, where $ε$ is the robust radius and $δ$ is the score gap between the highest-scored class and the runner-up. Therefore, for high-dimensional images with pixel values bounded in $[0,255]$, the required noise will eventually dominate the useful information in the images, leading to trivial smoothed classifiers.
Curriculum Learning for Reinforcement Learning Domains: A Framework and Survey
Venue: Journal JMLR 2020
Year: 2020

Reinforcement learning (RL) is a popular paradigm for addressing sequential decision tasks in which the agent has only limited environmental feedback. Despite many advances over the past three decades, learning in many domains still requires a large amount of interaction with the environment, which can be prohibitively expensive in realistic scenarios. To address this problem, transfer learning has been applied to reinforcement learning such that experience gained in one task can be leveraged when starting to learn the next, harder task. More recently, several lines of research have explored how tasks, or data samples themselves, can be sequenced into a curriculum for the purpose of learning a problem that may otherwise be too difficult to learn from scratch. In this article, we present a framework for curriculum learning (CL) in reinforcement learning, and use it to survey and classify existing CL methods in terms of their assumptions, capabilities, and goals. Finally, we use our framework to find open problems and suggest directions for future RL curriculum learning research.
Topology of Deep Neural Networks
Venue: Journal JMLR 2020
Year: 2020

We study how the topology of a data set $M = M_a \cup M_b \subseteq \mathbb{R}^d$, representing two classes $a$ and $b$ in a binary classification problem, changes as it passes through the layers of a well-trained neural network, i.e., with perfect accuracy on training set and near-zero generalization error ($\approx 0.01\%$). The goal is to shed light on two mysteries in deep neural networks: (i) a nonsmooth activation function like ReLU outperforms a smooth one like hyperbolic tangent; (ii) successful neural network architectures rely on having many layers, even though a shallow network can approximate any function arbitrary well. We performed extensive experiments on the persistent homology of a wide range of point cloud data sets, both real and simulated. The results consistently demonstrate the following: (1) Neural networks operate by changing topology, transforming a topologically complicated data set into a topologically simple one as it passes through the layers. No matter how complicated the topology of $M$ we begin with, when passed through a well-trained neural network $f : \mathbb{R}^d \to \mathbb{R}^p$, there is a vast reduction in the Betti numbers of both components $M_a$ and $M_b$; in fact they nearly always reduce to their lowest possible values: $β_k\bigl(f(M_i)\bigr) = 0$ for $k \ge 1$ and $β_0\bigl(f(M_i)\bigr) = 1$, $i =a, b$. Furthermore, (2) the reduction in Betti numbers is significantly faster for ReLU activation than hyperbolic tangent activation as the former defines nonhomeomorphic maps that change topology, whereas the latter defines homeomorphic maps that preserve topology. Lastly, (3) shallow and deep networks transform data sets differently -- a shallow network operates mainly through changing geometry and changes topology only in its final layers, a deep one spreads topological changes more evenly across all layers.
Scikit-network: Graph Analysis in Python
Venue: Journal JMLR 2020
Year: 2020

Scikit-network is a Python package inspired by scikit-learn for the analysis of large graphs. Graphs are represented by their adjacency matrix in the sparse CSR format of SciPy. The package provides state-of-the-art algorithms for ranking, clustering, classifying, embedding and visualizing the nodes of a graph. High performance is achieved through a mix of fast matrix-vector products (using SciPy), compiled code (using Cython) and parallel processing. The package is distributed under the BSD license, with dependencies limited to NumPy and SciPy. It is compatible with Python 3.6 and newer. Source code, documentation and installation instructions are available online.
Online matrix factorization for Markovian data and applications to Network Dictionary Learning
Venue: Journal JMLR 2020
Year: 2020

Online Matrix Factorization (OMF) is a fundamental tool for dictionary learning problems, giving an approximate representation of complex data sets in terms of a reduced number of extracted features. Convergence guarantees for most of the OMF algorithms in the literature assume independence between data matrices, and the case of dependent data streams remains largely unexplored. In this paper, we show that a non-convex generalization of the well-known OMF algorithm for i.i.d. stream of data in \citep{mairal2010online} converges almost surely to the set of critical points of the expected loss function, even when the data matrices are functions of some underlying Markov chain satisfying a mild mixing condition. This allows one to extract features more efficiently from dependent data streams, as there is no need to subsample the data sequence to approximately satisfy the independence assumption. As the main application, by combining online non-negative matrix factorization and a recent MCMC algorithm for sampling motifs from networks, we propose a novel framework of Network Dictionary Learning, which extracts ``network dictionary patches' from a given network in an online manner that encodes main features of the network. We demonstrate this technique and its application to network denoising problems on real-world network data.
Traces of Class/Cross-Class Structure Pervade Deep Learning Spectra
Venue: Journal JMLR 2020
Year: 2020

Numerous researchers recently applied empirical spectral analysis to the study of modern deep learning classifiers. We identify and discuss an important formal class/cross-class structure and show how it lies at the origin of the many visually striking features observed in deepnet spectra, some of which were reported in recent articles, others are unveiled here for the first time. These include spectral outliers, "spikes", and small but distinct continuous distributions, "bumps", often seen beyond the edge of a "main bulk". The significance of the cross-class structure is illustrated in three ways: (i) we prove the ratio of outliers to bulk in the spectrum of the Fisher information matrix is predictive of misclassification, in the context of multinomial logistic regression; (ii) we demonstrate how, gradually with depth, a network is able to separate class-distinctive information from class variability, all while orthogonalizing the class-distinctive information; and (iii) we propose a correction to KFAC, a well-known second-order optimization algorithm for training deepnets.
Preference-based Online Learning with Dueling Bandits: A Survey
Venue: Journal JMLR 2021
Year: 2021

In machine learning, the notion of multi-armed bandits refers to a class of online learning problems, in which an agent is supposed to simultaneously explore and exploit a given set of choice alternatives in the course of a sequential decision process. In the standard setting, the agent learns from stochastic feedback in the form of real-valued rewards. In many applications, however, numerical reward signals are not readily available -- instead, only weaker information is provided, in particular relative preferences in the form of qualitative comparisons between pairs of alternatives. This observation has motivated the study of variants of the multi-armed bandit problem, in which more general representations are used both for the type of feedback to learn from and the target of prediction. The aim of this paper is to provide a survey of the state of the art in this field, referred to as preference-based multi-armed bandits or dueling bandits. To this end, we provide an overview of problems that have been considered in the literature as well as methods for tackling them. Our taxonomy is mainly based on the assumptions made by these methods about the data-generating process and, related to this, the properties of the preference-based feedback.
An Inertial Newton Algorithm for Deep Learning
Venue: Journal JMLR 2021
Year: 2021

We introduce a new second-order inertial optimization method for machine learning called INNA. It exploits the geometry of the loss function while only requiring stochastic approximations of the function values and the generalized gradients. This makes INNA fully implementable and adapted to large-scale optimization problems such as the training of deep neural networks. The algorithm combines both gradient-descent and Newton-like behaviors as well as inertia. We prove the convergence of INNA for most deep learning problems. To do so, we provide a well-suited framework to analyze deep learning loss functions involving tame optimization in which we study a continuous dynamical system together with its discrete stochastic approximations. We prove sublinear convergence for the continuous-time differential inclusion which underlies our algorithm. Additionally, we also show how standard optimization mini-batch methods applied to non-smooth non-convex problems can yield a certain type of spurious stationary points never discussed before. We address this issue by providing a theoretical framework around the new idea of $D$-criticality; we then give a simple asymptotic analysis of INNA. Our algorithm allows for using an aggressive learning rate of $o(1/\log k)$. From an empirical viewpoint, we show that INNA returns competitive results with respect to state of the art (stochastic gradient descent, ADAGRAD, ADAM) on popular deep learning benchmark problems.
Continuous Time Analysis of Momentum Methods
Venue: Journal JMLR 2021
Year: 2021

Gradient descent-based optimization methods underpin the parameter training of neural networks, and hence comprise a significant component in the impressive test results found in a number of applications. Introducing stochasticity is key to their success in practical problems, and there is some understanding of the role of stochastic gradient descent in this context. Momentum modifications of gradient descent such as Polyak's Heavy Ball method (HB) and Nesterov's method of accelerated gradients (NAG), are also widely adopted. In this work our focus is on understanding the role of momentum in the training of neural networks, concentrating on the common situation in which the momentum contribution is fixed at each step of the algorithm. To expose the ideas simply we work in the deterministic setting. Our approach is to derive continuous time approximations of the discrete algorithms; these continuous time approximations provide insights into the mechanisms at play within the discrete algorithms. We prove three such approximations. Firstly we show that standard implementations of fixed momentum methods approximate a time-rescaled gradient descent flow, asymptotically as the learning rate shrinks to zero; this result does not distinguish momentum methods from pure gradient descent, in the limit of vanishing learning rate. We then proceed to prove two results aimed at understanding the observed practical advantages of fixed momentum methods over gradient descent. We achieve this by proving approximations to continuous time limits in which the small but fixed learning rate appears as a parameter. Furthermore in a third result we show that the momentum methods admit an exponentially attractive invariant manifold on which the dynamics reduces, approximately, to a gradient flow with respect to a modified loss function.
Entangled Kernels - Beyond Separability
Venue: Journal JMLR 2021
Year: 2021

We consider the problem of operator-valued kernel learning and investigate the possibility of going beyond the well-known separable kernels. Borrowing tools and concepts from the field of quantum computing, such as partial trace and entanglement, we propose a new view on operator-valued kernels and define a general family of kernels that encompasses previously known operator-valued kernels, including separable and transformable kernels. Within this framework, we introduce another novel class of operator-valued kernels called entangled kernels that are not separable. We propose an efficient two-step algorithm for this framework, where the entangled kernel is learned based on a novel extension of kernel alignment to operator-valued kernels. We illustrate our algorithm with an application to supervised dimensionality reduction, and demonstrate its effectiveness with both artificial and real data for multi-output regression.
OpenML-Python: an extensible Python API for OpenML
Venue: Journal JMLR 2021
Year: 2021

OpenML is an online platform for open science collaboration in machine learning, used to share datasets and results of machine learning experiments. In this paper we introduce OpenML-Python, a client API for Python, opening up the OpenML platform for a wide range of Python-based tools. It provides easy access to all datasets, tasks and experiments on OpenML from within Python. It also provides functionality to conduct machine learning experiments, upload the results to OpenML, and reproduce results which are stored on OpenML. Furthermore, it comes with a scikit-learn plugin and a plugin mechanism to easily integrate other machine learning libraries written in Python into the OpenML ecosystem. Source code and documentation is available at https://github.com/openml/openml-python/.
Neighborhood Structure Assisted Non-negative Matrix Factorization and Its Application in Unsupervised Point-wise Anomaly Detection
Venue: Journal JMLR 2021
Year: 2021

Dimensionality reduction is considered as an important step for ensuring competitive performance in unsupervised learning such as anomaly detection. Non-negative matrix factorization (NMF) is a popular and widely used method to accomplish this goal. But NMF do not have the provision to include the neighborhood structure information and, as a result, may fail to provide satisfactory performance in presence of nonlinear manifold structure. To address that shortcoming, we propose to consider and incorporate the neighborhood structural similarity information within the NMF framework by modeling the data through a minimum spanning tree. We label the resulting method as the neighborhood structure assisted NMF. We further devise both offline and online algorithmic versions of the proposed method. Empirical comparisons using twenty benchmark datasets as well as an industrial dataset extracted from a hydropower plant demonstrate the superiority of the neighborhood structure assisted NMF and support our claim of merit. Looking closer into the formulation and properties of the neighborhood structure assisted NMF with other recent, enhanced versions of NMF reveals that inclusion of the neighborhood structure information using MST plays a key role in attaining the enhanced performance in anomaly detection.
Path Length Bounds for Gradient Descent and Flow
Venue: Journal JMLR 2021
Year: 2021

We derive bounds on the path length $ζ$ of gradient descent (GD) and gradient flow (GF) curves for various classes of smooth convex and nonconvex functions. Among other results, we prove that: (a) if the iterates are linearly convergent with factor $(1-c)$, then $ζ$ is at most $\mathcal{O}(1/c)$; (b) under the Polyak-Kurdyka-Lojasiewicz (PKL) condition, $ζ$ is at most $\mathcal{O}(\sqrtκ)$, where $κ$ is the condition number, and at least $\widetildeΩ(\sqrt{d} \wedge κ^{1/4})$; (c) for quadratics, $ζ$ is $Θ(\min\{\sqrt{d},\sqrt{\log κ}\})$ and in some cases can be independent of $κ$; (d) assuming just convexity, $ζ$ can be at most $2^{4d\log d}$; (e) for separable quasiconvex functions, $ζ$ is $Θ(\sqrt{d})$. Thus, we advance current understanding of the properties of GD and GF curves beyond rates of convergence. We expect our techniques to facilitate future studies for other algorithms.
Learning and Planning for Time-Varying MDPs Using Maximum Likelihood Estimation
Venue: Journal JMLR 2021
Year: 2021

This paper proposes a formal approach to online learning and planning for agents operating in a priori unknown, time-varying environments. The proposed method computes the maximally likely model of the environment, given the observations about the environment made by an agent earlier in the system run and assuming knowledge of a bound on the maximal rate of change of system dynamics. Such an approach generalizes the estimation method commonly used in learning algorithms for unknown Markov decision processes with time-invariant transition probabilities, but is also able to quickly and correctly identify the system dynamics following a change. Based on the proposed method, we generalize the exploration bonuses used in learning for time-invariant Markov decision processes by introducing a notion of uncertainty in a learned time-varying model, and develop a control policy for time-varying Markov decision processes based on the exploitation and exploration trade-off. We demonstrate the proposed methods on four numerical examples: a patrolling task with a change in system dynamics, a two-state MDP with periodically changing outcomes of actions, a wind flow estimation task, and a multi-armed bandit problem with periodically changing probabilities of different rewards.
Hyperparameter Optimization via Sequential Uniform Designs
Venue: Journal JMLR 2021
Year: 2021

Hyperparameter optimization (HPO) plays a central role in the automated machine learning (AutoML). It is a challenging task as the response surfaces of hyperparameters are generally unknown, hence essentially a global optimization problem. This paper reformulates HPO as a computer experiment and proposes a novel sequential uniform design (SeqUD) strategy with three-fold advantages: a) the hyperparameter space is adaptively explored with evenly spread design points, without the need of expensive meta-modeling and acquisition optimization; b) the batch-by-batch design points are sequentially generated with parallel processing support; c) a new augmented uniform design algorithm is developed for the efficient real-time generation of follow-up design points. Extensive experiments are conducted on both global optimization tasks and HPO applications. The numerical results show that the proposed SeqUD strategy outperforms benchmark HPO methods, and it can be therefore a promising and competitive alternative to existing AutoML tools.
COKE: Communication-Censored Decentralized Kernel Learning
Venue: Journal JMLR 2021
Year: 2021

This paper studies the decentralized optimization and learning problem where multiple interconnected agents aim to learn an optimal decision function defined over a reproducing kernel Hilbert space by jointly minimizing a global objective function, with access to their own locally observed dataset. As a non-parametric approach, kernel learning faces a major challenge in distributed implementation: the decision variables of local objective functions are data-dependent and thus cannot be optimized under the decentralized consensus framework without any raw data exchange among agents. To circumvent this major challenge, we leverage the random feature (RF) approximation approach to enable consensus on the function modeled in the RF space by data-independent parameters across different agents. We then design an iterative algorithm, termed DKLA, for fast-convergent implementation via ADMM. Based on DKLA, we further develop a communication-censored kernel learning (COKE) algorithm that reduces the communication load of DKLA by preventing an agent from transmitting at every iteration unless its local updates are deemed informative. Theoretical results in terms of linear convergence guarantee and generalization performance analysis of DKLA and COKE are provided. Comprehensive tests on both synthetic and real datasets are conducted to verify the communication efficiency and learning effectiveness of COKE.