In computer science, there exist a large number of optimization problems defined on graphs, that is to find a best node state configuration or a network structure such that the designed objective function is optimized under some constraints. However, these problems are notorious for their hardness to solve because most of them are NP-hard or NP-complete. Although traditional general methods such as simulated annealing (SA), genetic algorithms (GA) and so forth have been devised to these hard problems, their accuracy and time consumption are not satisfying in practice. In this work, we proposed a simple, fast, and general algorithm framework based on advanced automatic differentiation technique empowered by deep learning frameworks. By introducing Gumbel-softmax technique, we can optimize the objective function directly by gradient descent algorithm regardless of the discrete nature of variables. We also introduce evolution strategy to parallel version of our algorithm. We test our algorithm on three representative optimization problems on graph including modularity optimization from network science, Sherrington-Kirkpatrick (SK) model from statistical physics, maximum independent set (MIS) and minimum vertex cover (MVC) problem from combinatorial optimization on graph. High-quality solutions can be obtained with much less time consuming compared to traditional approaches.
EWHA Womans University（梨花女子大学）；Korea Advanced Institute of Science and Technology（韩国科学技术院）
Estimating the gradients of stochastic nodes in stochastic computational graphs is one of the crucial research questions in the deep generative modeling community, which enables the gradient descent optimization on neural network parameters. Stochastic gradient estimators of discrete random variables are widely explored, for example, Gumbel-Softmax reparameterization trick for Bernoulli and categorical distributions. Meanwhile, other discrete distribution cases such as the Poisson, geometric, binomial, multinomial, negative binomial, etc. have not been explored. This paper proposes a generaliz…
Many problems in real life can be converted to combinatorial optimization problems (COPs) on graphs, that is to find a best node state configuration or a network structure such that the designed objective function is optimized under some constraints. However, these problems are notorious for their hardness to solve because most of them are NP-hard or NP-complete. Although traditional general methods such as simulated annealing (SA), genetic algorithms (GA) and so forth have been devised to these hard problems, their accuracy and time consumption are not satisfying in practice. In this work, we…
Alan Turing Institute（艾伦·图灵研究所）；University of Warwick（华威大学）；University of Cambridge（剑桥大学）
Generative Adversarial Networks (GAN) have limitations when the goal is to generate sequences of discrete elements. The reason for this is that samples from a distribution on discrete objects such as the multinomial are not differentiable with respect to the distribution parameters. This problem can be avoided by using the Gumbel-softmax distribution, which is a continuous approximation to a multinomial distribution parameterized in terms of the softmax function. In this work, we evaluate the performance of GANs based on recurrent neural networks with Gumbel-softmax output distributions in the…
Google Brain（谷歌大脑）；University of Cambridge（剑桥大学）；MPI Tübingen（马克斯·普朗克智能系统研究所（蒂宾根））；Stanford University（斯坦福大学）
Categorical variables are a natural choice for representing discrete structure in the world. However, stochastic neural networks rarely use categorical latent variables due to the inability to backpropagate through samples. In this work, we present an efficient gradient estimator that replaces the non-differentiable sample from a categorical distribution with a differentiable sample from a novel Gumbel-Softmax distribution. This distribution has the essential property that it can be smoothly annealed into a categorical distribution. We show that our Gumbel-Softmax estimator outperforms state-o…
The Gumbel-Softmax is a continuous distribution over the simplex that is often used as a relaxation of discrete distributions. Because it can be readily interpreted and easily reparameterized, it enjoys widespread use. We propose a modular and more flexible family of reparameterizable distributions where Gaussian noise is transformed into a one-hot approximation through an invertible function. This invertible function is composed of a modified softmax and can incorporate diverse transformations that serve different specific purposes. For example, the stick-breaking procedure allows us to exten…
Many machine learning tasks require sampling a subset of items from a collection based on a parameterized distribution. The Gumbel-softmax trick can be used to sample a single item, and allows for low-variance reparameterized gradients with respect to the parameters of the underlying distribution. However, stochastic optimization involving subset sampling is typically not reparameterizable. To overcome this limitation, we define a continuous relaxation of subset sampling that provides reparameterization gradients by generalizing the Gumbel-max trick. We use this approach to sample subsets of f…
ETH Zürich（苏黎世联邦理工学院）；University of Toronto（多伦多大学）；Vector Institute（向量研究所）；Institute for Advanced Study（高等研究院）
Gradient estimation in models with discrete latent variables is a challenging problem, because the simplest unbiased estimators tend to have high variance. To counteract this, modern estimators either introduce bias, rely on multiple function evaluations, or use learned, input-dependent baselines. Thus, there is a need for estimators that require minimal tuning, are computationally cheap, and have low mean squared error. In this paper, we show that the variance of the straight-through variant of the popular Gumbel-Softmax estimator can be reduced through Rao-Blackwellization without increasing…
National Laboratory of Pattern Recognition, Institute of Automation, Chinese Academy of Sciences（中国科学院自动化研究所模式识别国家重点实验室）；School of Artificial Intelligence, University of Chinese Academy of Sciences（中国科学院大学人工智能学院）；Intel Labs China（英特尔中国研究院）
For network architecture search (NAS), it is crucial but challenging to simultaneously guarantee both effectiveness and efficiency. Towards achieving this goal, we develop a differentiable NAS solution, where the search space includes arbitrary feed-forward network consisting of the predefined number of connections. Benefiting from a proposed ensemble Gumbel-Softmax estimator, our method optimizes both the architecture of a deep network and its parameters in the same round of backward propagation, yielding an end-to-end mechanism of searching network architectures. Extensive experiments on a v…
ETH Zürich（苏黎世联邦理工学院）；University of Toronto（多伦多大学）；Google Research, Brain Team（谷歌研究院大脑团队）；DeepMind（深度思维公司）；Institute for Advanced Study（高等研究院）
The Gumbel-Max trick is the basis of many relaxed gradient estimators. These estimators are easy to implement and low variance, but the goal of scaling them comprehensively to large combinatorial distributions is still outstanding. Working within the perturbation model framework, we introduce stochastic softmax tricks, which generalize the Gumbel-Softmax trick to combinatorial spaces. Our framework is a unified perspective on existing relaxed estimators for perturbation models, and it contains many novel relaxations. We design structured relaxations for subset selection, spanning trees, arbore…
Permutations and matchings are core building blocks in a variety of latent variable models, as they allow us to align, canonicalize, and sort data. Learning in such models is difficult, however, because exact marginalization over these combinatorial objects is intractable. In response, this paper introduces a collection of new methods for end-to-end learning in such models that approximate discrete maximum-weight matching using the continuous Sinkhorn operator. Sinkhorn iteration is attractive because it functions as a simple, easy-to-implement analog of the softmax operator. With this, we can…
Borealis AI（Borealis人工智能公司）；Vector Institute（向量研究所）；University of Guelph（圭尔夫大学）
ML models often operate within the context of a larger system that can adapt its response when the ML model is uncertain, such as falling back on safe defaults or a human in the loop. This commonly encountered operational context calls for principled techniques for training ML models with the option to abstain from predicting when uncertain. Selective neural networks are trained with an integrated option to abstain, allowing them to learn to recognize and optimize for the subset of the data distribution for which confident predictions can be made. However, optimizing selective networks is chal…
University of California, Los Angeles（加州大学洛杉矶分校）；University of British Columbia（不列颠哥伦比亚大学）；Emory University（埃默里大学）
We present ADMM-Softmax, an alternating direction method of multipliers (ADMM) for solving multinomial logistic regression (MLR) problems. Our method is geared toward supervised classification tasks with many examples and features. It decouples the nonlinear optimization problem in MLR into three steps that can be solved efficiently. In particular, each iteration of ADMM-Softmax consists of a linear least-squares problem, a set of independent small-scale smooth, convex problems, and a trivial dual variable update. Solution of the least-squares problem can be be accelerated by pre-computing a f…
Recently, in many systems such as speech recognition and visual processing, deep learning has been widely implemented. In this research, we are exploring the possibility of using deep learning in community detection among the graph datasets. Graphs have gained growing traction in different fields, including social networks, information graphs, the recommender system, and also life sciences. In this paper, we propose a method of community detection clustering the nodes of various graph datasets. We cluster different category datasets that belong to Affiliation networks, Animal networks, Human c…
Gumbel-Softmax Flow Matching with Straight-Through Guidance for Controllable Biological Sequence Generation
Duke University（杜克大学）；University of Pennsylvania（宾夕法尼亚大学）；Duke-NUS Medical School（杜克-新加坡国立大学医学院）；Mila, Quebec AI Institute（米拉魁北克人工智能研究所）；Université de Montréal（蒙特利尔大学）
Computer Science 5000 Technology Dr NW Huntsville Alabama Usa 35805
Graph is a ubiquitous data structure in data science that is widely applied in social networks, knowledge representation graphs, recommendation systems, etc. When given a graph dataset consisting of one graph or more graphs, where the graphs are weighted in general, the first step is often to find clusters in the graphs. In this paper, we present some ongoing research results on graph clustering algorithms for clustering weighted graph datasets, which we name as Weighted Graph Node Clustering via Gumbel Softmax (WGCGS for short). We apply WGCGS on the Karate club weighted network dataset. Our …
University of Amsterdam（阿姆斯特丹大学）；Inception Institute of Artificial Intelligence（起源人工智能研究院）
Multi-task learning aims to explore task relatedness to improve individual tasks, which is of particular significance in the challenging scenario that only limited data is available for each task. To tackle this challenge, we propose variational multi-task learning (VMTL), a general probabilistic inference framework for learning multiple related tasks. We cast multi-task learning as a variational Bayesian inference problem, in which task relatedness is explored in a unified manner by specifying priors. To incorporate shared knowledge into each task, we design the prior of a task to be a learna…
Many electroencephalography (EEG) applications rely on channel selection methods to remove the least informative channels, e.g., to reduce the amount of electrodes to be mounted, to decrease the computational load, or to reduce overfitting effects and improve performance. Wrapper-based channel selection methods aim to match the channel selection step to the target model, yet they require to re-train the model multiple times on different candidate channel subsets, which often leads to an unacceptably high computational cost, especially when said model is a (deep) neural network. To alleviate th…
The softmax function is a ubiquitous component at the output of neural networks and increasingly in intermediate layers as well. This paper provides convex lower bounds and concave upper bounds on the softmax function, which are compatible with convex optimization formulations for characterizing neural networks and other ML models. We derive bounds using both a natural exponential-reciprocal decomposition of the softmax as well as an alternative decomposition in terms of the log-sum-exp function. The new bounds are provably and/or numerically tighter than linear bounds obtained in previous wor…
Federated Variational Preference Alignment with Gumbel-Softmax Prior for Personalized User Preferences
Graduate School of AI, POSTECH, Pohang, Republic of Korea（POSTECH人工智能研究生院）；Department of CSE, POSTECH, Pohang, Republic of Korea（POSTECH计算机科学与工程系）；National AI Research Lab, Seoul, Republic of Korea（首尔国家人工智能研究实验室）
Probability-Dependent Gradient Decay in Large Margin Softmax
School of Internet of Things Engineering（物联网工程学院）；Jiangnan University（江南大学）；Key Laboratory of Advanced Process Control for Light Industry (Ministry of Education)（轻工过程先进控制教育部重点实验室）
The drivers of compositionality in artificial languages that emerge when two (or more) agents play a non-visual referential game has been previously investigated using approaches based on the REINFORCE algorithm and the (Neural) Iterated Learning Model. Following the more recent introduction of the \textit{Straight-Through Gumbel-Softmax} (ST-GS) approach, this paper investigates to what extent the drivers of compositionality identified so far in the field apply in the ST-GS context and to what extent do they translate into (emergent) systematic generalisation abilities, when playing a visual …
Department of Industrial Engineering and Operations Research（工业工程与运筹学系）；Columbia University（哥伦比亚大学）
Recent neural network and language models rely on softmax distributions with an extremely large number of categories. Since calculating the softmax normalizing constant in this context is prohibitively expensive, there is a growing literature of efficiently computable but biased estimates of the softmax. In this paper we propose the first unbiased algorithms for maximizing the softmax likelihood whose work per iteration is independent of the number of classes and datapoints (and no extra work is required at the end of each epoch). We show that our proposed unbiased methods comprehensively outp…
Network quantization, which aims to reduce the bit-lengths of the network weights and activations, has emerged as one of the key ingredients to reduce the size of neural networks for their deployments to resource-limited devices. In order to overcome the nature of transforming continuous activations and weights to discrete ones, recent study called Relaxed Quantization (RQ) [Louizos et al. 2019] successfully employ the popular Gumbel-Softmax that allows this transformation with efficient gradient-based optimization. However, RQ with this Gumbel-Softmax relaxation still suffers from bias-varian…
Discrete and especially binary random variables occur in many machine learning models, notably in variational autoencoders with binary latent states and in stochastic binary networks. When learning such models, a key tool is an estimator of the gradient of the expected loss with respect to the probabilities of binary variables. The straight-through (ST) estimator gained popularity due to its simplicity and efficiency, in particular in deep networks where unbiased estimators are impractical. Several techniques were proposed to improve over ST while keeping the same low computational complexity:…
University of California, Los Angeles（加州大学洛杉矶分校）；Google Research（谷歌研究院）
Neural language models have been widely used in various NLP tasks, including machine translation, next word prediction and conversational agents. However, it is challenging to deploy these models on mobile devices due to their slow prediction speed, where the bottleneck is to compute top candidates in the softmax layer. In this paper, we introduce a novel softmax layer approximation algorithm by exploiting the clustering structure of context vectors. Our algorithm uses a light-weight screening model to predict a much smaller set of candidate words based on the given context, and then conducts …
University of Edinburgh（爱丁堡大学）；University of Surrey（萨里大学）；Samsung AI Centre（三星人工智能中心）
We address the problem of simultaneously learning a k-means clustering and deep feature representation from unlabelled data, which is of interest due to the potential of deep k-means to outperform traditional two-step feature extraction and shallow-clustering strategies. We achieve this by developing a gradient-estimator for the non-differentiable k-means objective via the Gumbel-Softmax reparameterisation trick. In contrast to previous attempts at deep clustering, our concrete k-means model can be optimised with respect to the canonical k-means objective and is easily trained end-to-end witho…
Softmax is popular normalization method used in machine learning. Deep learning solutions like Transformer or BERT use the softmax function intensively, so it is worthwhile to optimize its performance. This article presents our methodology of optimization and its results applied to softmax. By presenting this methodology, we hope to increase an interest in deep learning optimizations for CPUs. We believe that the optimization process presented here could be transferred to other deep learning frameworks such as TensorFlow or PyTorch.
We study the problem of policy optimization for infinite-horizon discounted Markov Decision Processes with softmax policy and nonlinear function approximation trained with policy gradient algorithms. We concentrate on the training dynamics in the mean-field regime, modeling e.g., the behavior of wide single hidden layer neural networks, when exploration is encouraged through entropy regularization. The dynamics of these models is established as a Wasserstein gradient flow of distributions in parameter space. We further prove global optimality of the fixed points of this dynamics under mild con…
School of Computing, National University of Singapore, Singapore（新加坡国立大学计算机学院）；Department of Statistics, University of Oxford, United Kingdom（英国牛津大学统计系）；School of Intelligence Science（智能科学学院）；Technology, Nanjing University, China（技术学院，南京大学，中国）
Skolkovo Institute of Science and Technology（斯科尔科沃科学技术学院）；Airtificial Intelligence Research Institute（人工智能研究所）；Moscow Institute of Physics and Technology（莫斯科物理与技术学院）；HSE University（高等经济学院）；Skoltech（斯科尔科沃科学技术学院）；AIRI（人工智能研究所）；Sber AI Lab；MIPT（莫斯科物理与技术学院）
Structured latent variables allow incorporating meaningful prior knowledge into deep learning models. However, learning with such variables remains challenging because of their discrete nature. Nowadays, the standard learning approach is to define a latent variable as a perturbed algorithm output and to use a differentiable surrogate for training. In general, the surrogate puts additional constraints on the model and inevitably leads to biased gradients. To alleviate these shortcomings, we extend the Gumbel-Max trick to define distributions over structured domains. We avoid the differentiable …
Institute for Interdisciplinary Information Sciences, Tsinghua University（清华大学交叉信息研究院）；Alibaba Group（阿里巴巴集团）
A widely-used actor-critic reinforcement learning algorithm for continuous control, Deep Deterministic Policy Gradients (DDPG), suffers from the overestimation problem, which can negatively affect the performance. Although the state-of-the-art Twin Delayed Deep Deterministic Policy Gradient (TD3) algorithm mitigates the overestimation issue, it can lead to a large underestimation bias. In this paper, we propose to use the Boltzmann softmax operator for value function estimation in continuous control. We first theoretically analyze the softmax operator in continuous action space. Then, we uncov…
Fast Model Selection and Stable Optimization for Softmax-Gated Multinomial-Logistic Mixture of Experts Models
School of Computing, National University of Singapore, Singapore.（新加坡国立大学计算机学院）；ARC Centre of Excellence for the Mathematical Analysis of Cellular Systems（细胞系统数学分析卓越研究中心）；School of Mathematical Sciences, Queensland University of Technology, Brisbane, Australia.（昆士兰科技大学数学科学学院）；Department of Statistics and Data Science, University of Texas at Austin, Austin, USA（德克萨斯大学奥斯汀分校统计与数据科学系）
Recently a variety of methods have been developed to encode graphs into low-dimensional vectors that can be easily exploited by machine learning algorithms. The majority of these methods start by embedding the graph nodes into a low-dimensional vector space, followed by using some scheme to aggregate the node embeddings. In this work, we develop a new approach to learn graph-level representations, which includes a combination of unsupervised and supervised learning components. We start by learning a set of node representations in an unsupervised fashion. Graph nodes are mapped into node sequen…
Max Planck Institute for Informatics（马克斯·普朗克信息学研究所）；Saarland University（萨尔大学）
In order to push the performance on realistic computer vision tasks, the number of classes in modern benchmark datasets has significantly increased in recent years. This increase in the number of classes comes along with increased ambiguity between the class labels, raising the question if top-1 error is the right performance measure. In this paper, we provide an extensive comparison and evaluation of established multiclass methods comparing their top-k performance both from a practical as well as from a theoretical perspective. Moreover, we introduce novel top-k loss functions as modification…
Softmax working with cross-entropy is widely used in classification, which evaluates the similarity between two discrete distribution columns (predictions and true labels). Inspired by chi-square test, we designed a new loss function called chi-square loss, which is also works for Softmax. Chi-square loss has a statistical background. We proved that it is unbiased in optimization, and clarified its using conditions (its formula determines that it must work with label smoothing). In addition, we studied the sample distribution of this loss function by visualization and found that the distributi…
Using machine learning to solve combinatorial optimization (CO) problems is challenging, especially when the data is unlabeled. This work proposes an unsupervised learning framework for CO problems. Our framework follows a standard relaxation-plus-rounding approach and adopts neural networks to parameterize the relaxed solutions so that simple back-propagation can train the model end-to-end. Our key contribution is the observation that if the relaxed objective satisfies entry-wise concavity, a low optimization loss guarantees the quality of the final integral solutions. This observation signif…
PSL: Rethinking and Improving Softmax Loss from Pairwise Perspective for Recommendation
State Key Laboratory of Blockchain and Data Security, Zhejiang University（区块链与数据安全国家重点实验室，浙江大学）；College of Computer Science and Technology, Zhejiang University（计算机科学与技术学院，浙江大学）
