This paper aims at revisiting Graph Convolutional Neural Networks by bridging the gap between spectral and spatial design of graph convolutions. We theoretically demonstrate some equivalence of the graph convolution process regardless it is designed in the spatial or the spectral domain. The obtained general framework allows to lead a spectral analysis of the most popular ConvGNNs, explaining their performance and showing their limits. Moreover, the proposed framework is used to design new convolutions in spectral domain with a custom frequency profile while applying them in the spatial domain. We also propose a generalization of the depthwise separable convolution framework for graph convolutional networks, what allows to decrease the total number of trainable parameters by keeping the capacity of the model. To the best of our knowledge, such a framework has never been used in the GNNs literature. Our proposals are evaluated on both transductive and inductive graph learning problems. Obtained results show the relevance of the proposed method and provide one of the first experimental evidence of transferability of spectral filter coefficients from one graph to another. Our source codes are publicly available at: https://github.com/balcilar/Spectral-Designed-Graph-Convolutions
Mississippi State University（密西西比州立大学）；Virginia Tech（弗吉尼亚理工大学）；University of Texas at Dallas（德克萨斯大学达拉斯分校）；Emory University（埃默里大学）；IBM Research（IBM研究院）
Deep learning's success has been widely recognized in a variety of machine learning tasks, including image classification, audio recognition, and natural language processing. As an extension of deep learning beyond these domains, graph neural networks (GNNs) are designed to handle the non-Euclidean graph-structure which is intractable to previous deep learning techniques. Existing GNNs are presented using various techniques, making direct comparison and cross-reference more complex. Although existing studies categorize GNNs into spatial-based and spectral-based techniques, there hasn't been a …
In this work, we propose a new family of generative flows on an augmented data space, with an aim to improve expressivity without drastically increasing the computational cost of sampling and evaluation of a lower bound on the likelihood. Theoretically, we prove the proposed flow can approximate a Hamiltonian ODE as a universal transport map. Empirically, we demonstrate state-of-the-art performance on standard benchmarks of flow-based generative modeling.
Despite recent advances in its theoretical understanding, there still remains a significant gap in the ability of existing PAC-Bayesian theories on meta-learning to explain performance improvements in the few-shot learning setting, where the number of training examples in the target tasks is severely limited. This gap originates from an assumption in the existing theories which supposes that the number of training examples in the observed tasks and the number of training examples in the target tasks follow the same distribution, an assumption that rarely holds in practice. By relaxing this ass…
Statistical learning on biological data can be challenging due to confounding variables in sample collection and processing. Confounders can cause models to generalize poorly and result in inaccurate prediction performance metrics if models are not validated thoroughly. In this paper, we propose methods to control for confounding factors and further improve prediction performance. We introduce OrthoNormal basis construction In cOnfounding factor Normalization (ONION) to remove confounding covariates and use the Domain-Adversarial Neural Network (DANN) to penalize models for encoding confounder…
Stochastic gradient Markov chain Monte Carlo (SG-MCMC) methods are Bayesian analogs to popular stochastic optimization methods; however, this connection is not well studied. We explore this relationship by applying simulated annealing to an SGMCMC algorithm. Furthermore, we extend recent SG-MCMC methods with two key components: i) adaptive preconditioners (as in ADAgrad or RMSprop), and ii) adaptive element-wise momentum weights. The zero-temperature limit gives a novel stochastic optimization method with adaptive element-wise momentum weights, while conventional optimization methods only have…
While neural network binary classifiers are often evaluated on metrics such as Accuracy and $F_1$-Score, they are commonly trained with a cross-entropy objective. How can this training-evaluation gap be addressed? While specific techniques have been adopted to optimize certain confusion matrix based metrics, it is challenging or impossible in some cases to generalize the techniques to other metrics. Adversarial learning approaches have also been proposed to optimize networks via confusion matrix based metrics, but they tend to be much slower than common training methods. In this work, we propo…
In the context of stochastic gradient descent(SGD) and adaptive moment estimation (Adam),researchers have recently proposed optimization techniques that transition from Adam to SGD with the goal of improving both convergence and generalization performance. However, precisely how each approach trades off early progress and generalization is not well understood; thus, it is unclear when or even if, one should transition from one approach to the other. In this work, by first studying the convex setting, we identify potential contributors to observed differences in performance between SGD and Adam…
LPSM, Université Paris Diderot（巴黎第七大学概率与随机模型实验室）；CMLA, ENS Paris Saclay（巴黎萨克雷高等师范学院应用数学与计算机科学中心）；Criteo AI Lab（科睿唯安人工智能实验室）
State of the art online learning procedures focus either on selecting the best alternative ("best arm identification") or on minimizing the cost (the "regret"). We merge these two objectives by providing the theoretical analysis of cost minimizing algorithms that are also delta-PAC (with a proven guaranteed bound on the decision time), hence fulfilling at the same time regret minimization and best arm identification. This analysis sheds light on the common observation that ill-callibrated UCB-algorithms minimize regret while still identifying quickly the best arm. We also extend these results …
Generative adversarial networks (GANs) have enjoyed much success in learning high-dimensional distributions. Learning objectives approximately minimize an $f$-divergence ($f$-GANs) or an integral probability metric (Wasserstein GANs) between the model and the data distribution using a discriminator. Wasserstein GANs enjoy superior empirical performance, but in $f$-GANs the discriminator can be interpreted as a density ratio estimator which is necessary in some GAN applications. In this paper, we bridge the gap between $f$-GANs and Wasserstein GANs (WGANs). First, we list two constraints over v…
With the rise of machine learning and deep learning based applications in practice, monitoring, i.e. verifying that these operate within specification, has become an important practical problem. An important aspect of this monitoring is to check whether the inputs (or intermediates) have strayed from the distribution they were validated for, which can void the performance assurances obtained during testing. There are two common approaches for this. The, perhaps, more classical one is outlier detection or novelty detection, where, for a single input we ask whether it is an outlier, i.e. exceedi…
Bridging the Synthetic-to-Real Gap for Few-Shot Cryo-ET Classification
Columbia University（哥伦比亚大学）；Carnegie Mellon University（卡内基梅隆大学）；National Institute of Technology Karnataka（卡纳塔克邦国立理工学院）；University of Minnesota – Twin Cities（明尼苏达大学双城分校）
Korea Advanced Institute of Science and Technology (KAIST)（韩国科学技术院）；New York University（纽约大学）
Word embedding pioneered by Mikolov et al. is a staple technique for word representations in natural language processing (NLP) research which has also found popularity in music information retrieval tasks. Depending on the type of text data for word embedding, however, vocabulary size and the degree of musical pertinence can significantly vary. In this work, we (1) train the distributed representation of words using combinations of both general text data and music-specific data and (2) evaluate the system in terms of how they associate listening contexts with musical compositions.
CMAP, Ecole Polytechnique, Universite Paris-Saclay（巴黎萨克雷大学综合理工学院CMAP实验室）；CDISE, Skolkovo Institute of Science and Technology（斯科尔科沃科学技术研究所CDISE实验室）；Ecole Normale Supérieure Paris-Saclay（巴黎萨克雷高等师范学院）
In this contribution, we propose a new computationally efficient method to combine Variational Inference (VI) with Markov Chain Monte Carlo (MCMC). This approach can be used with generic MCMC kernels, but is especially well suited to \textit{MetFlow}, a novel family of MCMC algorithms we introduce, in which proposals are obtained using Normalizing Flows. The marginal distribution produced by such MCMC algorithms is a mixture of flow-based distributions, thus drastically increasing the expressivity of the variational family. Unlike previous methods following this direction, our approach is amen…
In this draft, which reports on work in progress, we 1) adapt the information bottleneck functional by replacing the compression term by class-conditional compression, 2) relax this functional using a variational bound related to class-conditional disentanglement, 3) consider this functional as a training objective for stochastic neural networks, and 4) show that the latent representations are learned such that they can be used in a naive Bayes classifier. We continue by suggesting a series of experiments along the lines of Nonlinear In-formation Bottleneck [Kolchinsky et al., 2018], Deep Vari…
We establish a new connection between value and policy based reinforcement learning (RL) based on a relationship between softmax temporal value consistency and policy optimality under entropy regularization. Specifically, we show that softmax consistent action values correspond to optimal entropy regularized policy probabilities along any action sequence, regardless of provenance. From this observation, we develop a new RL algorithm, Path Consistency Learning (PCL), that minimizes a notion of soft consistency error along multi-step action sequences extracted from both on- and off-policy traces…
Knowledge Representation is important issue in reinforcement learning. In this paper, we bridge the gap between reinforcement learning and knowledge representation, by providing a rich knowledge representation framework, based on normal logic programs with answer set semantics, that is capable of solving model-free reinforcement learning problems for more complex do-mains and exploits the domain-specific knowledge. We prove the correctness of our approach. We show that the complexity of finding an offline and online policy for a model-free reinforcement learning problem in our approach is NP-c…
BANSAI: Towards Bridging the AI Adoption Gap in Industrial Robotics with Neurosymbolic Programming
ArtiMinds Robotics（阿蒂敏兹机器人公司）；Institute for Artificial Intelligence, University of Bremen（不来梅大学人工智能研究所）；wbk Institute of Production Science, Karlsruhe Institute of Technology（卡尔斯鲁厄理工学院生产科学wbk研究所）
Allen Institute for AI（艾伦人工智能研究院）；University of Illinois at Urbana-Champaign（伊利诺伊大学厄巴纳-香槟分校）
In practice, imitation learning is preferred over pure reinforcement learning whenever it is possible to design a teaching agent to provide expert supervision. However, we show that when the teaching agent makes decisions with access to privileged information that is unavailable to the student, this information is marginalized during imitation learning, resulting in an "imitation gap" and, potentially, poor results. Prior work bridges this gap via a progression from imitation learning to reinforcement learning. While often successful, gradual progression fails for tasks that require frequent s…
Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences（中国科学院深圳先进技术研究院）
Drug discovery is vitally important for protecting human against disease. Target-based screening is one of the most popular methods to develop new drugs in the past several decades. This method efficiently screens candidate drugs inhibiting target protein in vitro, but it often fails due to inadequate activity of the selected drugs in vivo. Accurate computational methods are needed to bridge this gap. Here, we propose a novel graph multi task deep learning model to identify compounds carrying both target inhibitory and cell active (MATIC) properties. On a carefully curated SARS-CoV-2 dataset, …
Recently, differentiable search methods have made major progress in reducing the computational costs of neural architecture search. However, these approaches often report lower accuracy in evaluating the searched architecture or transferring it to another dataset. This is arguably due to the large gap between the architecture depths in search and evaluation scenarios. In this paper, we present an efficient algorithm which allows the depth of searched architectures to grow gradually during the training procedure. This brings two issues, namely, heavier computational overheads and weaker search …
Purely character-based language models (LMs) have been lagging in quality on large scale datasets, and current state-of-the-art LMs rely on word tokenization. It has been assumed that injecting the prior knowledge of a tokenizer into the model is essential to achieving competitive results. In this paper, we show that contrary to this conventional wisdom, tokenizer-free LMs with sufficient capacity can achieve competitive performance on a large scale dataset. We train a vanilla transformer network with 40 self-attention layers on the One Billion Word (lm1b) benchmark and achieve a new state of …
Center for Brains, Minds, and Machines（脑、心智与机器中心）；McGovern Institute for Brain Research（麦戈文脑科学研究所）；Massachusetts Institute of Technology（麻省理工学院）
We discuss relations between Residual Networks (ResNet), Recurrent Neural Networks (RNNs) and the primate visual cortex. We begin with the observation that a special type of shallow RNN is exactly equivalent to a very deep ResNet with weight sharing among the layers. A direct implementation of such a RNN, although having orders of magnitude fewer parameters, leads to a performance similar to the corresponding ResNet. We propose 1) a generalization of both RNN and ResNet architectures and 2) the conjecture that a class of moderately deep RNNs is a biologically-plausible model of the ventral str…
Center for Computational Neuroscience, Flatiron Institute（Flatiron研究所计算神经科学中心）
In the field of Connectomics, a primary problem is that of 3D neuron segmentation. Although deep learning-based methods have achieved remarkable accuracy, errors still exist, especially in regions with image defects. One common type of defect is that of consecutive missing image sections. Here, data is lost along some axis, and the resulting neuron segmentations are split across the gap. To address this problem, we propose a novel method based on point cloud representations of neurons. We formulate the problem as a classification problem and train CurveNet, a state-of-the-art point cloud class…
ETH Zürich（苏黎世联邦理工学院）；MIT（麻省理工学院）；INRIA-ENS-PSL Paris（巴黎法国国家信息与自动化研究所-巴黎高等师范学院-巴黎文理研究大学）
Mean field theory is widely used in the theoretical studies of neural networks. In this paper, we analyze the role of depth in the concentration of mean-field predictions, specifically for deep multilayer perceptron (MLP) with batch normalization (BN) at initialization. By scaling the network width to infinity, it is postulated that the mean-field predictions suffer from layer-wise errors that amplify with depth. We demonstrate that BN stabilizes the distribution of representations that avoids the error propagation of mean-field predictions. This stabilization, which is characterized by a geom…
Bridging Through Absence: How Comeback Researchers Bridge Knowledge Gaps Through Structural Re-emergence
University College Cork（都柏林大学学院）；Shanghai Jiao Tong University（上海交通大学）；Indian Institute of Information Technology（印度信息科技大学）；Techno India University（Techno India大学）
Korea University（高丽大学）；Hankuk University of Foreign Studies（韩国外国语大学）
Molecule and text representation learning has gained increasing interest due to its potential for enhancing the understanding of chemical information. However, existing models often struggle to capture subtle differences between molecules and their descriptions, as they lack the ability to learn fine-grained alignments between molecular substructures and chemical phrases. To address this limitation, we introduce MolBridge, a novel molecule-text learning framework based on substructure-aware alignments. Specifically, we augment the original molecule-description pairs with additional alignment s…
The University of Tokyo（东京大学）；LPIXEL Inc.（LPIXEL公司）；National Institute of Informatics（国立信息学研究所）；University of Cambridge（剑桥大学）；Keio University（庆应义塾大学）
Despite the success of Convolutional Neural Network-based Computer-Aided Diagnosis research, its clinical applications remain challenging. Accordingly, developing medical Artificial Intelligence (AI) fitting into a clinical environment requires identifying/bridging the gap between AI and Healthcare sides. Since the biggest problem in Medical Imaging lies in data paucity, confirming the clinical relevance for diagnosis of research-proven image augmentation techniques is essential. Therefore, we hold a clinically valuable AI-envisioning workshop among Japanese Medical Imaging experts, physicians…
NASA, Goddard Space Flight Center（美国国家航空航天局戈达德太空飞行中心）；Columbia University（哥伦比亚大学）；Trident Vantage Systems, LLC（三叉戟优势系统有限责任公司）；Catholic University of America（美国天主教大学）；Atmosphere and Space Technology Research Associates（大气与空间技术研究联合公司）；ADNET Systems, Inc.（ADNET系统公司）
Traditionally, data analysis and theory have been viewed as separate disciplines, each feeding into fundamentally different types of models. Modern deep learning technology is beginning to unify these two disciplines and will produce a new class of predictively powerful space weather models that combine the physical insights gained by data and theory. We call on NASA to invest in the research and infrastructure necessary for the heliophysics' community to take advantage of these advances.
Norwegian University of Science and Technology（挪威科技大学）
Reinforcement learning methods typically use Deep Neural Networks to approximate the value functions and policies underlying a Markov Decision Process. Unfortunately, DNN-based RL suffers from a lack of explainability of the resulting policy. In this paper, we instead approximate the policy and value functions using an optimization problem, taking the form of Quadratic Programs (QPs). We propose simple tools to promote structures in the QP, pushing it to resemble a linear MPC scheme. A generic unstructured QP offers high flexibility for learning, while a QP having the structure of an MPC schem…
Aeronautics Institute of Technology（航空技术学院）；Federal University of Minas Gerais（米纳斯吉拉斯联邦大学）
Most research using machine learning (ML) for network intrusion detection systems (NIDS) uses well-established datasets such as KDD-CUP99, NSL-KDD, UNSW-NB15, and CICIDS-2017. In this context, the possibilities of machine learning techniques are explored, aiming for metrics improvements compared to the published baselines (model-centric approach). However, those datasets present some limitations as aging that make it unfeasible to transpose those ML-based solutions to real-world applications. This paper presents a systematic data-centric approach to address the current limitations of NIDS rese…
University of Maryland, Baltimore County（马里兰大学巴尔的摩郡分校）；Booz Allen Hamilton（博思艾伦汉密尔顿）
Learning to understand grounded language, which connects natural language to percepts, is a critical research area. Prior work in grounded language acquisition has focused primarily on textual inputs. In this work we demonstrate the feasibility of performing grounded language acquisition on paired visual percepts and raw speech inputs. This will allow interactions in which language about novel tasks and environments is learned from end users, reducing dependence on textual inputs and potentially mitigating the effects of demographic bias found in widely available speech recognition systems. We…
