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The uniform sampling of simple graphs matching a prescribed degree sequence is an important tool in network science, e.g., to construct graph generators or null-models. Here, the Edge Switching Markov Chain (ES-MC) is a common choice. Given an arbitrary simple graph with the required degree sequence, ES-MC carries out a large number of small changes involving at most four edges to eventually obtain a uniform sample. In practice, reasonably short runs efficiently yield approximate uniform samples. We first engineer a simple sequential ES-MC implementation representing the graph in a hash-set. Despite its simplicity and to the best of our knowledge, our implementation significantly outperforms all openly available solutions. Secondly, we propose the Global Edge Switching Markov Chain (G-ES-MC) and show that it, too, converges to a uniform distribution. We provide empirical evidence that G-ES-MC requires not more switches than ES-MC (and often fewer). Thirdly, we engineer shared-memory parallel algorithms for ES-MC and G-ES-MC; we find that they benefit from the easier dependency structure of the G-ES-MC. In an empirical evaluation, we demonstrate the scalability of our implementations.

We propose a novel method for sampling and optimization tasks based on a stochastic interacting particle system. We explain how this method can be used for the following two goals: (i) generating approximate samples from a given target distribution; (ii) optimizing a given objective function. The approach is derivative-free and affine invariant, and is therefore well-suited for solving inverse problems defined by complex forward models: (i) allows generation of samples from the Bayesian posterior and (ii) allows determination of the maximum a posteriori estimator. We investigate the properties of the proposed family of methods in terms of various parameter choices, both analytically and by means of numerical simulations. The analysis and numerical simulation establish that the method has potential for general purpose optimization tasks over Euclidean space; contraction properties of the algorithm are established under suitable conditions, and computational experiments demonstrate wide basins of attraction for various specific problems. The analysis and experiments also demonstrate the potential for the sampling methodology in regimes in which the target distribution is unimodal and close to Gaussian; indeed we prove that the method recovers a Laplace approximation to the measure in certain parametric regimes and provide numerical evidence that this Laplace approximation attracts a large set of initial conditions in a number of examples.

In settings ranging from weather forecasts to political prognostications to financial projections, probability estimates of future binary outcomes often evolve over time. For example, the estimated likelihood of rain on a specific day changes by the hour as new information becomes available. Given a collection of such probability paths, we introduce a Bayesian framework -- which we call the Gaussian latent information martingale, or GLIM -- for modeling the structure of dynamic predictions over time. Suppose, for example, that the likelihood of rain in a week is 50 %, and consider two hypothetical scenarios. In the first, one expects the forecast to be equally likely to become either 25 % or 75 % tomorrow; in the second, one expects the forecast to stay constant for the next several days. A time-sensitive decision-maker might select a course of action immediately in the latter scenario, but may postpone their decision in the former, knowing that new information is imminent. We model these trajectories by assuming predictions update according to a latent process of information flow, which is inferred from historical data. In contrast to general methods for time series analysis, this approach preserves important properties of probability paths such as the martingale structure and appropriate amount of volatility and better quantifies future uncertainties around probability paths. We show that GLIM outperforms three popular baseline methods, producing better estimated posterior probability path distributions measured by three different metrics. By elucidating the dynamic structure of predictions over time, we hope to help individuals make more informed choices.

This paper proposes a computational approach to form-find pin-jointed, bar structures subjected to combinations of tension and compression forces. The generated equilibrium states can meet force and geometric constraints via gradient-based optimization. We achieve this by extending the Combinatorial Equilibrium Modeling (CEM) framework in three important ways. Firstly, we introduce a new topological object, the auxiliary trail, to expand the range of structures that can be form-found with the framework. Secondly, we leverage automatic differentiation (AD) to obtain an exact value of the gradient of the sequential and iterative calculations of the CEM form-finding algorithm, instead of a numerical approximation. We finally encapsulate our research developments into an open-source design tool written in Python that is usable across different CAD platforms and operating systems. After studying four different structures -- a self-stressed planar tensegrity, a tree canopy, a curved suspension bridge, and a spiral staircase -- we show that our approach allows solving constrained form-finding problems on a diverse range of structures more efficiently than in previous work.

We give an $n^{2+o(1)}$-time algorithm for finding $s$-$t$ min-cuts for all pairs of vertices $s$ and $t$ in a simple, undirected graph on $n$ vertices. We do so by constructing a Gomory-Hu tree (or cut equivalent tree) in the same running time, thereby improving on the recent bound of $\tilde{O}(n^{2.5})$ by Abboud et al. (STOC 2021). Our running time is nearly optimal as a function of $n$.

The attention module, which is a crucial component in Transformer, cannot scale efficiently to long sequences due to its quadratic complexity. Many works focus on approximating the dot-then-exponentiate softmax function in the original attention, leading to sub-quadratic or even linear-complexity Transformer architectures. However, we show that these methods cannot be applied to more powerful attention modules that go beyond the dot-then-exponentiate style, e.g., Transformers with relative positional encoding (RPE). Since in many state-of-the-art models, relative positional encoding is used as default, designing efficient Transformers that can incorporate RPE is appealing. In this paper, we propose a novel way to accelerate attention calculation for Transformers with RPE on top of the kernelized attention. Based upon the observation that relative positional encoding forms a Toeplitz matrix, we mathematically show that kernelized attention with RPE can be calculated efficiently using Fast Fourier Transform (FFT). With FFT, our method achieves $\mathcal{O}(n\log n)$ time complexity. Interestingly, we further demonstrate that properly using relative positional encoding can mitigate the training instability problem of vanilla kernelized attention. On a wide range of tasks, we empirically show that our models can be trained from scratch without any optimization issues. The learned model performs better than many efficient Transformer variants and is faster than standard Transformer in the long-sequence regime.

Learning low-dimensional representations for entities and relations in knowledge graphs using contrastive estimation represents a scalable and effective method for inferring connectivity patterns. A crucial aspect of contrastive learning approaches is the choice of corruption distribution that generates hard negative samples, which force the embedding model to learn discriminative representations and find critical characteristics of observed data. While earlier methods either employ too simple corruption distributions, i.e. uniform, yielding easy uninformative negatives or sophisticated adversarial distributions with challenging optimization schemes, they do not explicitly incorporate known graph structure resulting in suboptimal negatives. In this paper, we propose Structure Aware Negative Sampling (SANS), an inexpensive negative sampling strategy that utilizes the rich graph structure by selecting negative samples from a node's k-hop neighborhood. Empirically, we demonstrate that SANS finds high-quality negatives that are highly competitive with SOTA methods, and requires no additional parameters nor difficult adversarial optimization.

Sampling methods (e.g., node-wise, layer-wise, or subgraph) has become an indispensable strategy to speed up training large-scale Graph Neural Networks (GNNs). However, existing sampling methods are mostly based on the graph structural information and ignore the dynamicity of optimization, which leads to high variance in estimating the stochastic gradients. The high variance issue can be very pronounced in extremely large graphs, where it results in slow convergence and poor generalization. In this paper, we theoretically analyze the variance of sampling methods and show that, due to the composite structure of empirical risk, the variance of any sampling method can be decomposed into \textit{embedding approximation variance} in the forward stage and \textit{stochastic gradient variance} in the backward stage that necessities mitigating both types of variance to obtain faster convergence rate. We propose a decoupled variance reduction strategy that employs (approximate) gradient information to adaptively sample nodes with minimal variance, and explicitly reduces the variance introduced by embedding approximation. We show theoretically and empirically that the proposed method, even with smaller mini-batch sizes, enjoys a faster convergence rate and entails a better generalization compared to the existing methods.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.

The ability to generate natural language sequences from source code snippets has a variety of applications such as code summarization, documentation, and retrieval. Sequence-to-sequence (seq2seq) models, adopted from neural machine translation (NMT), have achieved state-of-the-art performance on these tasks by treating source code as a sequence of tokens. We present ${\rm {\scriptsize CODE2SEQ}}$: an alternative approach that leverages the syntactic structure of programming languages to better encode source code. Our model represents a code snippet as the set of compositional paths in its abstract syntax tree (AST) and uses attention to select the relevant paths while decoding. We demonstrate the effectiveness of our approach for two tasks, two programming languages, and four datasets of up to $16$M examples. Our model significantly outperforms previous models that were specifically designed for programming languages, as well as state-of-the-art NMT models. An interactive online demo of our model is available at //code2seq.org. Our code, data and trained models are available at //github.com/tech-srl/code2seq.