Architectures for sparse hierarchical representation learning have recently been proposed for graph-structured data, but so far assume the absence of edge features in the graph. We close this gap and propose a method to pool graphs with edge features, inspired by the hierarchical nature of chemistry. In particular, we introduce two types of pooling layers compatible with an edge-feature graph-convolutional architecture and investigate their performance for molecules relevant to drug discovery on a set of two classification and two regression benchmark datasets of MoleculeNet. We find that our models significantly outperform previous benchmarks on three of the datasets and reach state-of-the-art results on the fourth benchmark, with pooling improving performance for three out of four tasks, keeping performance stable on the fourth task, and generally speeding up the training process.
We propose a nonparametric factorization approach for sparsely observed tensors. The sparsity does not mean zero-valued entries are massive or dominated. Rather, it implies the observed entries are very few, and even fewer with the growth of the tensor; this is ubiquitous in practice. Compared with the existent works, our model not only leverages the structural information underlying the observed entry indices, but also provides extra interpretability and flexibility -- it can simultaneously estimate a set of location factors about the intrinsic properties of the tensor nodes, and another set …
Peking University（北京大学）；Bytedance Inc.（字节跳动公司）；University of Oxford（牛津大学）
We identify and overcome two key obstacles in extending the success of BERT-style pre-training, or the masked image modeling, to convolutional networks (convnets): (i) convolution operation cannot handle irregular, random-masked input images; (ii) the single-scale nature of BERT pre-training is inconsistent with convnet's hierarchical structure. For (i), we treat unmasked pixels as sparse voxels of 3D point clouds and use sparse convolution to encode. This is the first use of sparse convolution for 2D masked modeling. For (ii), we develop a hierarchical decoder to reconstruct images from multi…
Hong Kong University of Science and Technology（香港科技大学）；Huazhong University of Science and Technology（华中科技大学）
We propose Deep Hierarchical Machine (DHM), a model inspired from the divide-and-conquer strategy while emphasizing representation learning ability and flexibility. A stochastic routing framework as used by recent deep neural decision/regression forests is incorporated, but we remove the need to evaluate unnecessary computation paths by utilizing a different topology and introducing a probabilistic pruning technique. We also show a specified version of DHM (DSHM) for efficiency, which inherits the sparse feature extraction process as in traditional decision tree with pixel-difference feature. …
There has been a surge in the number of large and flat data sets - data sets containing a large number of features and a relatively small number of observations - due to the growing ability to collect and store information in medical research and other fields. Hierarchical clustering is a widely used clustering tool. In hierarchical clustering, large and flat data sets may allow for a better coverage of clustering features (features that help explain the true underlying clusters) but, such data sets usually include a large fraction of noise features (non-clustering features) that may hide the …
University of Sheffield（谢菲尔德大学）；University of Oxford（牛津大学）
This paper introduces a new sparse spatio-temporal structured Gaussian process regression framework for online and offline Bayesian inference. This is the first framework that gives a time-evolving representation of the interdependencies between the components of the sparse signal of interest. A hierarchical Gaussian process describes such structure and the interdependencies are represented via the covariance matrices of the prior distributions. The inference is based on the expectation propagation method and the theoretical derivation of the posterior distribution is provided in the paper. Th…
Language Technologies Institute（语言技术研究所）；Carnegie Mellon University（卡内基梅隆大学）
We propose a new method for learning word representations using hierarchical regularization in sparse coding inspired by the linguistic study of word meanings. We show an efficient learning algorithm based on stochastic proximal methods that is significantly faster than previous approaches, making it possible to perform hierarchical sparse coding on a corpus of billions of word tokens. Experiments on various benchmark tasks---word similarity ranking, analogies, sentence completion, and sentiment analysis---demonstrate that the method outperforms or is competitive with state-of-the-art methods.…
Center for Security Theory and Algorithmic Research（安全理论与算法研究中心）；International Institute of Information Technology - Hyderabad（海得拉巴国际信息技术研究所）；Facebook（脸书）；Parallel Computing Lab（并行计算实验室）；Intel Labs（英特尔实验室）
Sparse deep neural networks(DNNs) are efficient in both memory and compute when compared to dense DNNs. But due to irregularity in computation of sparse DNNs, their efficiencies are much lower than that of dense DNNs on regular parallel hardware such as TPU. This inefficiency leads to poor/no performance benefits for sparse DNNs. Performance issue for sparse DNNs can be alleviated by bringing structure to the sparsity and leveraging it for improving runtime efficiency. But such structural constraints often lead to suboptimal accuracies. In this work, we jointly address both accuracy and perfor…
We present a hierarchical neural message passing architecture for learning on molecular graphs. Our model takes in two complementary graph representations: the raw molecular graph representation and its associated junction tree, where nodes represent meaningful clusters in the original graph, e.g., rings or bridged compounds. We then proceed to learn a molecule's representation by passing messages inside each graph, and exchange messages between the two representations using a coarse-to-fine and fine-to-coarse information flow. Our method is able to overcome some of the restrictions known from…
University at Buffalo, The State University of New York（纽约州立大学布法罗分校）
This paper fortifies the recently introduced hierarchical-optimization recursive least squares (HO-RLS) against outliers which contaminate infrequently linear-regression models. Outliers are modeled as nuisance variables and are estimated together with the linear filter/system variables via a sparsity-inducing (non-)convexly regularized least-squares task. The proposed outlier-robust HO-RLS builds on steepest-descent directions with a constant step size (learning rate), needs no matrix inversion (lemma), accommodates colored nominal noise of known correlation matrix, exhibits small computation…
Operations Research Center, Massachusetts Institute of Technology（麻省理工学院运筹学中心）
We present a novel method for exact hierarchical sparse polynomial regression. Our regressor is that degree $r$ polynomial which depends on at most $k$ inputs, counting at most $\ell$ monomial terms, which minimizes the sum of the squares of its prediction errors. The previous hierarchical sparse specification aligns well with modern big data settings where many inputs are not relevant for prediction purposes and the functional complexity of the regressor needs to be controlled as to avoid overfitting. We present a two-step approach to this hierarchical sparse regression problem. First, we dis…
Filter banks are a popular tool for the analysis of piecewise smooth signals such as natural images. Motivated by the empirically observed properties of scale and detail coefficients of images in the wavelet domain, we propose a hierarchical deep generative model of piecewise smooth signals that is a recursion across scales: the low pass scale coefficients at one layer are obtained by filtering the scale coefficients at the next layer, and adding a high pass detail innovation obtained by filtering a sparse vector. This recursion describes a linear dynamic system that is a non-Gaussian Markov p…
This paper describes a hierarchical learning strategy for generating sparse representations of multivariate datasets. The hierarchy arises from approximation spaces considered at successively finer scales. A detailed analysis of stability, convergence and behavior of error functionals associated with the approximations are presented, along with a well chosen set of applications. Results show the performance of the approach as a data reduction mechanism for both synthetic (univariate and multivariate) and real datasets (geospatial and numerical model outcomes). The sparse representation generat…
Graph generation techniques are increasingly being adopted for drug discovery. Previous graph generation approaches have utilized relatively small molecular building blocks such as atoms or simple cycles, limiting their effectiveness to smaller molecules. Indeed, as we demonstrate, their performance degrades significantly for larger molecules. In this paper, we propose a new hierarchical graph encoder-decoder that employs significantly larger and more flexible graph motifs as basic building blocks. Our encoder produces a multi-resolution representation for each molecule in a fine-to-coarse fas…
We propose a hierarchical learning strategy aimed at generating sparse representations and associated models for large noisy datasets. The hierarchy follows from approximation spaces identified at successively finer scales. For promoting model generalization at each scale, we also introduce a novel, projection based penalty operator across multiple dimension, using permutation operators for incorporating proximity and ordering information. The paper presents a detailed analysis of approximation properties in the reconstruction Reproducing Kernel Hilbert Spaces (RKHS) with emphasis on optimalit…
University of Zurich（苏黎世大学）；Université de Nice Sofia Antipolis（尼斯索菲亚安蒂波利斯大学）；Université de Bretagne Sud（南布列塔尼大学）
In this paper, we tackle the question of discovering an effective set of spatial filters to solve hyperspectral classification problems. Instead of fixing a priori the filters and their parameters using expert knowledge, we let the model find them within random draws in the (possibly infinite) space of possible filters. We define an active set feature learner that includes in the model only features that improve the classifier. To this end, we consider a fast and linear classifier, multiclass logistic classification, and show that with a good representation (the filters discovered), such a sim…
Since the convolutional neural networks are often trained with redundant parameters, it is possible to reduce redundant kernels or filters to obtain a compact network without dropping the classification accuracy. In this paper, we propose a filter pruning method using the hierarchical group sparse regularization. It is shown in our previous work that the hierarchical group sparse regularization is effective in obtaining sparse networks in which filters connected to unnecessary channels are automatically close to zero. After training the convolutional neural network with the hierarchical group …
In a deep neural network (DNN), the number of the parameters is usually huge to get high learning performances. For that reason, it costs a lot of memory and substantial computational resources, and also causes overfitting. It is known that some parameters are redundant and can be removed from the network without decreasing performance. Many sparse regularization criteria have been proposed to solve this problem. In a convolutional neural network (CNN), group sparse regularizations are often used to remove unnecessary subsets of the weights, such as filters or channels. When we apply a group s…
Neural networks have seen limited use in prediction for high-dimensional data with small sample sizes, because they tend to overfit and require tuning many more hyperparameters than existing off-the-shelf machine learning methods. With small modifications to the network architecture and training procedure, we show that dense neural networks can be a practical data analysis tool in these settings. The proposed method, Ensemble by Averaging Sparse-Input Hierarchical networks (EASIER-net), appropriately prunes the network structure by tuning only two L1-penalty parameters, one that controls the i…
Imperial College London（帝国理工学院）；Uppsala University（乌普萨拉大学）；Aalto University（阿尔托大学）；Ericsson AB（爱立信公司）；Linköping University（林雪平大学）
To scale non-parametric extensions of probabilistic topic models such as Latent Dirichlet allocation to larger data sets, practitioners rely increasingly on parallel and distributed systems. In this work, we study data-parallel training for the hierarchical Dirichlet process (HDP) topic model. Based upon a representation of certain conditional distributions within an HDP, we propose a doubly sparse data-parallel sampler for the HDP topic model. This sampler utilizes all available sources of sparsity found in natural language - an important way to make computation efficient. We benchmark our me…
We propose a hierarchical normalizing flow model for generating molecular graphs. The model produces new molecular structures from a single-node graph by recursively splitting every node into two. All operations are invertible and can be used as plug-and-play modules. The hierarchical nature of the latent codes allows for precise changes in the resulting graph: perturbations in the top layer cause global structural changes, while perturbations in the consequent layers change the resulting molecule marginally. The proposed model outperforms existing generative graph models on the distribution l…
This paper introduces an elemental building block which combines Dictionary Learning and Dimension Reduction (DRDL). We show how this foundational element can be used to iteratively construct a Hierarchical Sparse Representation (HSR) of a sensory stream. We compare our approach to existing models showing the generality of our simple prescription. We then perform preliminary experiments using this framework, illustrating with the example of an object recognition task using standard datasets. This work introduces the very first steps towards an integrated framework for designing and analyzing v…
Hierarchical Soft Actor-Critic for Sparse-Reward Long-Horizon Reinforcement Learning
National Engineering School of Tunis, University of Tunis El Manar（突尼斯艾尔玛纳尔大学突尼斯国立工程师学校）；University of Tripoli（的黎波里大学）；University of Picardie Jules Verne Amiens（亚眠皮卡第朱尔斯·凡尔纳大学）
Ocean University of China（中国海洋大学）；The University of Iowa（爱荷华大学）
In this paper, we propose a novel method for fast face recognition called L1/2 Regularized Sparse Representation using Hierarchical Feature Selection (HSR). By employing hierarchical feature selection, we can compress the scale and dimension of global dictionary, which directly contributes to the decrease of computational cost in sparse representation that our approach is strongly rooted in. It consists of Gabor wavelets and Extreme Learning Machine Auto-Encoder (ELM-AE) hierarchically. For Gabor wavelets part, local features can be extracted at multiple scales and orientations to form Gabor-f…
University of Electronic Science and Technology of China（电子科技大学）；Stevens Institute of Technology（史蒂文斯理工学院）
We consider a dictionary learning problem whose objective is to design a dictionary such that the signals admits a sparse or an approximate sparse representation over the learned dictionary. Such a problem finds a variety of applications such as image denoising, feature extraction, etc. In this paper, we propose a new hierarchical Bayesian model for dictionary learning, in which a Gaussian-inverse Gamma hierarchical prior is used to promote the sparsity of the representation. Suitable priors are also placed on the dictionary and the noise variance such that they can be reasonably inferred from…
University of Miami（迈阿密大学）；University of Kentucky（肯塔基大学）
Sparse coding has been incorporated in models of the visual cortex for its computational advantages and connection to biology. But how the level of sparsity contributes to performance on visual tasks is not well understood. In this work, sparse coding has been integrated into an existing hierarchical V2 model (Hosoya and Hyvärinen, 2015), but replacing its independent component analysis (ICA) with an explicit sparse coding in which the degree of sparsity can be controlled. After training, the sparse coding basis functions with a higher degree of sparsity resembled qualitatively different struc…
Retraining-Free Merging of Sparse MoE via Hierarchical Clustering
National Tsing Hua University（国立清华大学）；National Taiwan University（国立台湾大学）；University of Toronto（多伦多大学）；NVIDIA AI Technology Center (NVAITC)（NVIDIA AI技术中心）；Samsung Research America（三星美国研究院）
Empowering Machines to Think Like Chemists: Unveiling Molecular Structure-Polarity Relationships with Hierarchical Symbolic Regression
Shanghai Jiao Tong University（上海交通大学）；Peking University（北京大学）；Ningbo Institute of Digital Twin, Eastern Institute of Technology（东方理工宁波数字孪生研究院）；Peking University Shenzhen Graduate School（北京大学深圳研究生院）
Zhengzhou University（郑州大学）；Univ Lyon（里昂大学）；Ens de Lyon（里昂高等师范学院）；Univ Lyon 1（里昂第一大学）；CNRS（法国国家科学研究中心）；Laboratoire de Physique（物理实验室）；TOTAL SA（道达尔公司）
This work focuses on learning optimization problems with quadratical interactions between variables, which go beyond the additive models of traditional linear learning. We investigate more specifically two different methods encountered in the literature to deal with this problem: "hierNet" and structured-sparsity regularization, and study their connections. We propose a primal-dual proximal algorithm based on an epigraphical projection to optimize a general formulation of these learning problems. The experimental setting first highlights the improvement of the proposed procedure compared to st…
University of California, Berkeley（加州大学伯克利分校）；Berkeley AI Research（伯克利人工智能研究院）；Redwood Center（雷德伍德中心）
Flow-based generative models have become an important class of unsupervised learning approaches. In this work, we incorporate the key ideas of renormalization group (RG) and sparse prior distribution to design a hierarchical flow-based generative model, RG-Flow, which can separate information at different scales of images and extract disentangled representations at each scale. We demonstrate our method on synthetic multi-scale image datasets and the CelebA dataset, showing that the disentangled representations enable semantic manipulation and style mixing of the images at different scales. To …
University of Tübingen（蒂宾根大学）；Tübingen AI Center（蒂宾根人工智能中心）；Technical University of Darmstadt（达姆施塔特工业大学）；Hessian Center for AI (hessian.AI)（黑森人工智能中心（hessian.AI））
University of Cambridge（剑桥大学）；Faculty of Computing, Union University, Belgrade（贝尔格莱德联盟大学计算学院）；University of Amsterdam（阿姆斯特丹大学）
Recent advances in representation learning on graphs, mainly leveraging graph convolutional networks, have brought a substantial improvement on many graph-based benchmark tasks. While novel approaches to learning node embeddings are highly suitable for node classification and link prediction, their application to graph classification (predicting a single label for the entire graph) remains mostly rudimentary, typically using a single global pooling step to aggregate node features or a hand-designed, fixed heuristic for hierarchical coarsening of the graph structure. An important step towards a…
University of Bonn（波恩大学）；University of Oxford（牛津大学）；Lamarr Institute for Machine Learning and Artificial Intelligence（拉玛尔机器学习与人工智能研究所）
Accurate mapping of large-scale environments is an essential building block of most outdoor autonomous systems. Challenges of traditional mapping methods include the balance between memory consumption and mapping accuracy. This paper addresses the problem of achieving large-scale 3D reconstruction using implicit representations built from 3D LiDAR measurements. We learn and store implicit features through an octree-based, hierarchical structure, which is sparse and extensible. The implicit features can be turned into signed distance values through a shallow neural network. We leverage binary c…
Tianjin University（天津大学）；Netease Fuxi AI Lab（网易伏羲人工智能实验室）；Nanjing University（南京大学）
Multiagent reinforcement learning (MARL) is commonly considered to suffer from non-stationary environments and exponentially increasing policy space. It would be even more challenging when rewards are sparse and delayed over long trajectories. In this paper, we study hierarchical deep MARL in cooperative multiagent problems with sparse and delayed reward. With temporal abstraction, we decompose the problem into a hierarchy of different time scales and investigate how agents can learn high-level coordination based on the independent skills learned at the low level. Three hierarchical deep MARL …
Seoul National University（首尔国立大学）；Artificial Intelligence Institute of Seoul National University (AIIS)（首尔国立大学人工智能研究所（AIIS））；Automation and Systems Research Institute (ASRI)（自动化与系统研究所（ASRI））
Hierarchical Reinforcement Learning (HRL) has made notable progress in complex control tasks by leveraging temporal abstraction. However, previous HRL algorithms often suffer from serious data inefficiency as environments get large. The extended components, $i.e.$, goal space and length of episodes, impose a burden on either one or both high-level and low-level policies since both levels share the total horizon of the episode. In this paper, we present a method of Decoupling Horizons Using a Graph in Hierarchical Reinforcement Learning (DHRL) which can alleviate this problem by decoupling the …
