Using different methods for laying out a graph can lead to very different visual appearances, with which the viewer perceives different information. Selecting a "good" layout method is thus important for visualizing a graph. The selection can be highly subjective and dependent on the given task. A common approach to selecting a good layout is to use aesthetic criteria and visual inspection. However, fully calculating various layouts and their associated aesthetic metrics is computationally expensive. In this paper, we present a machine learning approach to large graph visualization based on computing the topological similarity of graphs using graph kernels. For a given graph, our approach can show what the graph would look like in different layouts and estimate their corresponding aesthetic metrics. An important contribution of our work is the development of a new framework to design graph kernels. Our experimental study shows that our estimation calculation is considerably faster than computing the actual layouts and their aesthetic metrics. Also, our graph kernels outperform the state-of-the-art ones in both time and accuracy. In addition, we conducted a user study to demonstrate that the topological similarity computed with our graph kernel matches perceptual similarity assessed by human users.

We prove near-tight concentration of measure for polynomial functions of the Ising model under high temperature. For any degree $d$, we show that a degree-$d$ polynomial of a $n$-spin Ising model exhibits exponential tails that scale as $\exp(-r^{2/d})$ at radius $r=\tilde{\Omega}_d(n^{d/2})$. Our concentration radius is optimal up to logarithmic factors for constant $d$, improving known results by polynomial factors in the number of spins. We demonstrate the efficacy of polynomial functions as statistics for testing the strength of interactions in social networks in both synthetic and real world data.

Graph theory provides a language for studying the structure of relations, and it is often used to study interactions over time too. However, it poorly captures the both temporal and structural nature of interactions, that calls for a dedicated formalism. In this paper, we generalize graph concepts in order to cope with both aspects in a consistent way. We start with elementary concepts like density, clusters, or paths, and derive from them more advanced concepts like cliques, degrees, clustering coefficients, or connected components. We obtain a language to directly deal with interactions over time, similar to the language provided by graphs to deal with relations. This formalism is self-consistent: usual relations between different concepts are preserved. It is also consistent with graph theory: graph concepts are special cases of the ones we introduce. This makes it easy to generalize higher-level objects such as quotient graphs, line graphs, k-cores, and centralities. This paper also considers discrete versus continuous time assumptions, instantaneous links, and extensions to more complex cases.

We consider multi-agent stochastic optimization problems over reproducing kernel Hilbert spaces (RKHS). In this setting, a network of interconnected agents aims to learn decision functions, i.e., nonlinear statistical models, that are optimal in terms of a global convex functional that aggregates data across the network, with only access to locally and sequentially observed samples. We propose solving this problem by allowing each agent to learn a local regression function while enforcing consensus constraints. We use a penalized variant of functional stochastic gradient descent operating simultaneously with low-dimensional subspace projections. These subspaces are constructed greedily by applying orthogonal matching pursuit to the sequence of kernel dictionaries and weights. By tuning the projection-induced bias, we propose an algorithm that allows for each individual agent to learn, based upon its locally observed data stream and message passing with its neighbors only, a regression function that is close to the globally optimal regression function. That is, we establish that with constant step-size selections agents' functions converge to a neighborhood of the globally optimal one while satisfying the consensus constraints as the penalty parameter is increased. Moreover, the complexity of the learned regression functions is guaranteed to remain finite. On both multi-class kernel logistic regression and multi-class kernel support vector classification with data generated from class-dependent Gaussian mixture models, we observe stable function estimation and state of the art performance for distributed online multi-class classification. Experiments on the Brodatz textures further substantiate the empirical validity of this approach.

Topological Data Analysis (tda) is a recent and fast growing eld providing a set of new topological and geometric tools to infer relevant features for possibly complex data. This paper is a brief introduction, through a few selected topics, to basic fundamental and practical aspects of tda for non experts. 1 Introduction and motivation Topological Data Analysis (tda) is a recent eld that emerged from various works in applied (algebraic) topology and computational geometry during the rst decade of the century. Although one can trace back geometric approaches for data analysis quite far in the past, tda really started as a eld with the pioneering works of Edelsbrunner et al. (2002) and Zomorodian and Carlsson (2005) in persistent homology and was popularized in a landmark paper in 2009 Carlsson (2009). tda is mainly motivated by the idea that topology and geometry provide a powerful approach to infer robust qualitative, and sometimes quantitative, information about the structure of data-see, e.g. Chazal (2017). tda aims at providing well-founded mathematical, statistical and algorithmic methods to infer, analyze and exploit the complex topological and geometric structures underlying data that are often represented as point clouds in Euclidean or more general metric spaces. During the last few years, a considerable eort has been made to provide robust and ecient data structures and algorithms for tda that are now implemented and available and easy to use through standard libraries such as the Gudhi library (C++ and Python) Maria et al. (2014) and its R software interface Fasy et al. (2014a). Although it is still rapidly evolving, tda now provides a set of mature and ecient tools that can be used in combination or complementary to other data sciences tools. The tdapipeline. tda has recently known developments in various directions and application elds. There now exist a large variety of methods inspired by topological and geometric approaches. Providing a complete overview of all these existing approaches is beyond the scope of this introductory survey. However, most of them rely on the following basic and standard pipeline that will serve as the backbone of this paper: 1. The input is assumed to be a nite set of points coming with a notion of distance-or similarity between them. This distance can be induced by the metric in the ambient space (e.g. the Euclidean metric when the data are embedded in R d) or come as an intrinsic metric dened by a pairwise distance matrix. The denition of the metric on the data is usually given as an input or guided by the application. It is however important to notice that the choice of the metric may be critical to reveal interesting topological and geometric features of the data.

We propose a dynamic edge exchangeable network model that can capture sparse connections observed in real temporal networks, in contrast to existing models which are dense. The model achieved superior link prediction accuracy on multiple data sets when compared to a dynamic variant of the blockmodel, and is able to extract interpretable time-varying community structures from the data. In addition to sparsity, the model accounts for the effect of social influence on vertices' future behaviours. Compared to the dynamic blockmodels, our model has a smaller latent space. The compact latent space requires a smaller number of parameters to be estimated in variational inference and results in a computationally friendly inference algorithm.

For many algorithms, parameter tuning remains a challenging and critical task, which becomes tedious and infeasible in a multi-parameter setting. Multi-penalty regularization, successfully used for solving undetermined sparse regression of problems of unmixing type where signal and noise are additively mixed, is one of such examples. In this paper, we propose a novel algorithmic framework for an adaptive parameter choice in multi-penalty regularization with a focus on the correct support recovery. Building upon the theory of regularization paths and algorithms for single-penalty functionals, we extend these ideas to a multi-penalty framework by providing an efficient procedure for the construction of regions containing structurally similar solutions, i.e., solutions with the same sparsity and sign pattern, over the whole range of parameters. Combining this with a model selection criterion, we can choose regularization parameters in a data-adaptive manner. Another advantage of our algorithm is that it provides an overview on the solution stability over the whole range of parameters. This can be further exploited to obtain additional insights into the problem of interest. We provide a numerical analysis of our method and compare it to the state-of-the-art single-penalty algorithms for compressed sensing problems in order to demonstrate the robustness and power of the proposed algorithm.

This paper proposes Deep Hyperalignment (DHA) as a regularized, deep extension, scalable Hyperalignment (HA) method, which is well-suited for applying functional alignment to fMRI datasets with nonlinearity, high-dimensionality (broad ROI), and a large number of subjects. Unlink previous methods, DHA is not limited by a restricted fixed kernel function. Further, it uses a parametric approach, rank-$m$ Singular Value Decomposition (SVD), and stochastic gradient descent for optimization. Therefore, DHA has a suitable time complexity for large datasets, and DHA does not require the training data when it computes the functional alignment for a new subject. Experimental studies on multi-subject fMRI analysis confirm that the DHA method achieves superior performance to other state-of-the-art HA algorithms.

Molecular machine learning has been maturing rapidly over the last few years. Improved methods and the presence of larger datasets have enabled machine learning algorithms to make increasingly accurate predictions about molecular properties. However, algorithmic progress has been limited due to the lack of a standard benchmark to compare the efficacy of proposed methods; most new algorithms are benchmarked on different datasets making it challenging to gauge the quality of proposed methods. This work introduces MoleculeNet, a large scale benchmark for molecular machine learning. MoleculeNet curates multiple public datasets, establishes metrics for evaluation, and offers high quality open-source implementations of multiple previously proposed molecular featurization and learning algorithms (released as part of the DeepChem open source library). MoleculeNet benchmarks demonstrate that learnable representations are powerful tools for molecular machine learning and broadly offer the best performance. However, this result comes with caveats. Learnable representations still struggle to deal with complex tasks under data scarcity and highly imbalanced classification. For quantum mechanical and biophysical datasets, the use of physics-aware featurizations can be more important than choice of particular learning algorithm.

If you are out to describe the truth, leave elegance to the tailor. Machine learning is everywhere now, from self-driving cars to Siri and Google Translate, to news recommendation systems and, of course, trading. In the investing world, machine learning is at an inflection point. What was bleeding edge is rapidly going mainstream. It's being incorporated into mainstream tools, news recommendation engines, sentiment analysis, stock screeners. And the software frameworks are increasingly commoditized, so you don't need to be a machine learning specialist to make your own models and predictions. If you're an old-school quant investor, you may have been trained in traditional statistics paradigms and want to see if machine learning can improve your models and predictions. If so, then this primer is for you! Even if you're not planning to build your own models, AI tools are proliferating, and investors who use them will want to know the concepts behind them. And machine learning is transforming society with huge investing implications, so investors should know basically how it works. In school, when we studied modeling and forecasting, we were probably studying statistical methods. Those methods were created by geniuses like Pascal, Gauss, and Bernoulli.