pwc-archive/papers-with-abstracts huggingface dataset:
Federated Learning for Industrial Internet of Things in Future Industries
Authors: Dinh C. Nguyen, Ming Ding, Pubudu N. Pathirana, Aruna Seneviratne, Jun Li, Dusit Niyato, H. Vincent Poor
Date: 2021-05-31 00:00:00
Tasks: Federated Learning

The Industrial Internet of Things (IIoT) offers promising opportunities to transform the operation of industrial systems and becomes a key enabler for future industries. Recently, artificial intelligence (AI) has been widely utilized for realizing intelligent IIoT applications where AI techniques require centralized data collection and processing. However, this is not always feasible in realistic scenarios due to the high scalability of modern IIoT networks and growing industrial data confidentiality. Federated Learning (FL), as an emerging collaborative AI approach, is particularly attractive for intelligent IIoT networks by coordinating multiple IIoT devices and machines to perform AI training at the network edge while helping protect user privacy. In this article, we provide a detailed overview and discussions of the emerging applications of FL in key IIoT services and applications. A case study is also provided to demonstrate the feasibility of FL in IIoT. Finally, we highlight a range of interesting open research topics that need to be addressed for the full realization of FL-IIoT in industries.
Informing Geometric Deep Learning with Electronic Interactions to Accelerate Quantum Chemistry
Authors: Zhuoran Qiao, Anders S. Christensen, Matthew Welborn, Frederick R. Manby, Anima Anandkumar, Thomas F. Miller III
Date: 2021-05-31 00:00:00

Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physics-inspired equivariant neural network, we introduce a method to learn molecular representations based on the electronic interactions among atomic orbitals. Our method, OrbNet-Equi, leverages efficient tight-binding simulations and learned mappings to recover high fidelity quantum chemical properties. OrbNet-Equi models a wide spectrum of target properties with an accuracy consistently better than standard machine learning methods and a speed orders of magnitude greater than density functional theory. Despite only using training samples collected from readily available small-molecule libraries, OrbNet-Equi outperforms traditional methods on comprehensive downstream benchmarks that encompass diverse main-group chemical processes. Our method also describes interactions in challenging charge-transfer complexes and open-shell systems. We anticipate that the strategy presented here will help to expand opportunities for studies in chemistry and materials science, where the acquisition of experimental or reference training data is costly.
Sharper bounds for online learning of smooth functions of a single variable
Authors: Jesse Geneson
Date: 2021-05-30 00:00:00

We investigate the generalization of the mistake-bound model to continuous real-valued single variable functions. Let $\mathcal{F}_q$ be the class of absolutely continuous functions $f: [0, 1] \rightarrow \mathbb{R}$ with $||f'||_q \le 1$, and define $opt_p(\mathcal{F}_q)$ as the best possible bound on the worst-case sum of the $p^{th}$ powers of the absolute prediction errors over any number of trials. Kimber and Long (Theoretical Computer Science, 1995) proved for $q \ge 2$ that $opt_p(\mathcal{F}_q) = 1$ when $p \ge 2$ and $opt_p(\mathcal{F}_q) = \infty$ when $p = 1$. For $1 < p < 2$ with $p = 1+\epsilon$, the only known bound was $opt_p(\mathcal{F}_{q}) = O(\epsilon^{-1})$ from the same paper. We show for all $\epsilon \in (0, 1)$ and $q \ge 2$ that $opt_{1+\epsilon}(\mathcal{F}_q) = \Theta(\epsilon^{-\frac{1}{2}})$, where the constants in the bound do not depend on $q$. We also show that $opt_{1+\epsilon}(\mathcal{F}_{\infty}) = \Theta(\epsilon^{-\frac{1}{2}})$.
Empirical Models for Multidimensional Regression of Fission Systems
Authors: Akshay J. Dave, Jiankai Yu, Jarod Wilson, Bren Phillips, Kaichao Sun, Benoit Forget
Date: 2021-05-30 00:00:00
Tasks: GPR, regression

The development of next-generation autonomous control of fission systems, such as nuclear power plants, will require leveraging advancements in machine learning. For fission systems, accurate prediction of nuclear transport is important to quantify the safety margin and optimize performance. The state-of-the-art approach to this problem is costly Monte Carlo (MC) simulations to approximate solutions of the neutron transport equation. Such an approach is feasible for offline calculations e.g., for design or licensing, but is precluded from use as a model-based controller. In this work, we explore the use of Artificial Neural Networks (ANN), Gradient Boosting Regression (GBR), Gaussian Process Regression (GPR) and Support Vector Regression (SVR) to generate empirical models. The empirical model can then be deployed, e.g., in a model predictive controller. Two fission systems are explored: the subcritical MIT Graphite Exponential Pile (MGEP), and the critical MIT Research Reactor (MITR). Findings from this work establish guidelines for developing empirical models for multidimensional regression of neutron transport. An assessment of the accuracy and precision finds that the SVR, followed closely by ANN, performs the best. For both MGEP and MITR, the optimized SVR model exhibited a domain-averaged, test, mean absolute percentage error of 0.17 %. A spatial distribution of performance metrics indicates that physical regions of poor performance coincide with locations of largest neutron flux perturbation -- this outcome is mitigated by ANN and SVR. Even at local maxima, ANN and SVR bias is within experimental uncertainty bounds. A comparison of the performance vs. training dataset size found that SVR is more data-efficient than ANN. Both ANN and SVR achieve a greater than 7 order reduction in evaluation time vs. a MC simulation.
Generating Adversarial Examples with Graph Neural Networks
Authors: Florian Jaeckle, M. Pawan Kumar
Date: 2021-05-30 00:00:00
Tasks: Graph Neural Network

Recent years have witnessed the deployment of adversarial attacks to evaluate the robustness of Neural Networks. Past work in this field has relied on traditional optimization algorithms that ignore the inherent structure of the problem and data, or generative methods that rely purely on learning and often fail to generate adversarial examples where they are hard to find. To alleviate these deficiencies, we propose a novel attack based on a graph neural network (GNN) that takes advantage of the strengths of both approaches; we call it AdvGNN. Our GNN architecture closely resembles the network we wish to attack. During inference, we perform forward-backward passes through the GNN layers to guide an iterative procedure towards adversarial examples. During training, its parameters are estimated via a loss function that encourages the efficient computation of adversarial examples over a time horizon. We show that our method beats state-of-the-art adversarial attacks, including PGD-attack, MI-FGSM, and Carlini and Wagner attack, reducing the time required to generate adversarial examples with small perturbation norms by over 65\%. Moreover, AdvGNN achieves good generalization performance on unseen networks. Finally, we provide a new challenging dataset specifically designed to allow for a more illustrative comparison of adversarial attacks.
Shaped Policy Search for Evolutionary Strategies using Waypoints
Authors: Kiran Lekkala, Laurent Itti
Date: 2021-05-30 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning (RL)

In this paper, we try to improve exploration in Blackbox methods, particularly Evolution strategies (ES), when applied to Reinforcement Learning (RL) problems where intermediate waypoints/subgoals are available. Since Evolutionary strategies are highly parallelizable, instead of extracting just a scalar cumulative reward, we use the state-action pairs from the trajectories obtained during rollouts/evaluations, to learn the dynamics of the agent. The learnt dynamics are then used in the optimization procedure to speed-up training. Lastly, we show how our proposed approach is universally applicable by presenting results from experiments conducted on Carla driving and UR5 robotic arm simulators.
LEAP: Learnable Pruning for Transformer-based Models
Authors: Zhewei Yao, Xiaoxia Wu, Linjian Ma, Sheng Shen, Kurt Keutzer, Michael W. Mahoney, Yuxiong He
Date: 2021-05-30 00:00:00
Tasks: QQP

Pruning is an effective method to reduce the memory footprint and computational cost associated with large natural language processing models. However, current pruning algorithms either only focus on one pruning category, e.g., structured pruning and unstructured, or need extensive hyperparameter tuning in order to get reasonable accuracy performance. To address these challenges, we propose LEArnable Pruning (LEAP), an effective method to gradually prune the model based on thresholds learned by gradient descent. Different than previous learnable pruning methods, which utilize $L_0$ or $L_1$ penalty to indirectly affect the final pruning ratio, LEAP introduces a novel regularization function, that directly interacts with the preset target pruning ratio. Moreover, in order to reduce hyperparameter tuning, a novel adaptive regularization coefficient is deployed to control the regularization penalty adaptively. With the new regularization term and its associated adaptive regularization coefficient, LEAP is able to be applied for different pruning granularity, including unstructured pruning, structured pruning, and hybrid pruning, with minimal hyperparameter tuning. We apply LEAP for BERT models on QQP/MNLI/SQuAD for different pruning settings. Our result shows that for all datasets, pruning granularity, and pruning ratios, LEAP achieves on-par or better results as compared to previous heavily hand-tuned methods.
$\ell_2$-norm Flow Diffusion in Near-Linear Time
Authors: Li Chen, Richard Peng, Di Wang
Date: 2021-05-30 00:00:00
Tasks: Clustering, Graph Clustering, Graph Learning, graph partitioning, Node Classification

Diffusion is a fundamental graph procedure and has been a basic building block in a wide range of theoretical and empirical applications such as graph partitioning and semi-supervised learning on graphs. In this paper, we study computationally efficient diffusion primitives beyond random walk. We design an $\widetilde{O}(m)$-time randomized algorithm for the $\ell_2$-norm flow diffusion problem, a recently proposed diffusion model based on network flow with demonstrated graph clustering related applications both in theory and in practice. Examples include finding locally-biased low conductance cuts. Using a known connection between the optimal dual solution of the flow diffusion problem and the local cut structure, our algorithm gives an alternative approach for finding such cuts in nearly linear time. From a technical point of view, our algorithm contributes a novel way of dealing with inequality constraints in graph optimization problems. It adapts the high-level algorithmic framework of nearly linear time Laplacian system solvers, but requires several new tools: vertex elimination under constraints, a new family of graph ultra-sparsifiers, and accelerated proximal gradient methods with inexact proximal mapping computation.
Surrogate Model Based Hyperparameter Tuning for Deep Learning with SPOT
Authors: Thomas Bartz-Beielstein, Frederik Rehbach, Amrita Sen, Martin Zaefferer
Date: 2021-05-30 00:00:00
Tasks: Deep Learning

A surrogate model based hyperparameter tuning approach for deep learning is presented. This article demonstrates how the architecture-level parameters (hyperparameters) of deep learning models that were implemented in Keras/tensorflow can be optimized. The implementation of the tuning procedure is 100% accessible from R, the software environment for statistical computing. With a few lines of code, existing R packages (tfruns and SPOT) can be combined to perform hyperparameter tuning. An elementary hyperparameter tuning task (neural network and the MNIST data) is used to exemplify this approach
On the geometry of generalization and memorization in deep neural networks
Authors: Cory Stephenson, Suchismita Padhy, Abhinav Ganesh, Yue Hui, Hanlin Tang, SueYeon Chung
Date: 2021-05-30 00:00:00
Proceeding: ICLR 2021 1
Tasks: Memorization

Understanding how large neural networks avoid memorizing training data is key to explaining their high generalization performance. To examine the structure of when and where memorization occurs in a deep network, we use a recently developed replica-based mean field theoretic geometric analysis method. We find that all layers preferentially learn from examples which share features, and link this behavior to generalization performance. Memorization predominately occurs in the deeper layers, due to decreasing object manifolds' radius and dimension, whereas early layers are minimally affected. This predicts that generalization can be restored by reverting the final few layer weights to earlier epochs before significant memorization occurred, which is confirmed by the experiments. Additionally, by studying generalization under different model sizes, we reveal the connection between the double descent phenomenon and the underlying model geometry. Finally, analytical analysis shows that networks avoid memorization early in training because close to initialization, the gradient contribution from permuted examples are small. These findings provide quantitative evidence for the structure of memorization across layers of a deep neural network, the drivers for such structure, and its connection to manifold geometric properties.
Sparse Uncertainty Representation in Deep Learning with Inducing Weights
Authors: Hippolyt Ritter, Martin Kukla, Cheng Zhang, Yingzhen Li
Date: 2021-05-30 00:00:00
Proceeding: NeurIPS 2021 12
Tasks: Deep Learning, Uncertainty Quantification

Bayesian neural networks and deep ensembles represent two modern paradigms of uncertainty quantification in deep learning. Yet these approaches struggle to scale mainly due to memory inefficiency issues, since they require parameter storage several times higher than their deterministic counterparts. To address this, we augment the weight matrix of each layer with a small number of inducing weights, thereby projecting the uncertainty quantification into such low dimensional spaces. We further extend Matheron's conditional Gaussian sampling rule to enable fast weight sampling, which enables our inference method to maintain reasonable run-time as compared with ensembles. Importantly, our approach achieves competitive performance to the state-of-the-art in prediction and uncertainty estimation tasks with fully connected neural networks and ResNets, while reducing the parameter size to $\leq 24.3\%$ of that of a $single$ neural network.
Kolmogorov-Smirnov Test-Based Actively-Adaptive Thompson Sampling for Non-Stationary Bandits
Authors: Gourab Ghatak, Hardhik Mohanty, Aniq Ur Rahman
Date: 2021-05-30 00:00:00
Tasks: Edge-computing, Portfolio Optimization, Thompson Sampling

We consider the non-stationary multi-armed bandit (MAB) framework and propose a Kolmogorov-Smirnov (KS) test based Thompson Sampling (TS) algorithm named TS-KS, that actively detects change points and resets the TS parameters once a change is detected. In particular, for the two-armed bandit case, we derive bounds on the number of samples of the reward distribution to detect the change once it occurs. Consequently, we show that the proposed algorithm has sub-linear regret. Contrary to existing works, our algorithm is able to detect a change when the underlying reward distribution changes even though the mean reward remains the same. Finally, to test the efficacy of the proposed algorithm, we employ it in two case-studies: i) task-offloading scenario in wireless edge-computing, and ii) portfolio optimization. Our results show that the proposed TS-KS algorithm outperforms not only the static TS algorithm but also it performs better than other bandit algorithms designed for non-stationary environments. Moreover, the performance of TS-KS is at par with the state-of-the-art forecasting algorithms such as Facebook-PROPHET and ARIMA.
Scalable Marked Point Processes for Exchangeable and Non-Exchangeable Event Sequences
Authors: Aristeidis Panos, Ioannis Kosmidis, Petros Dellaportas
Date: 2021-05-30 00:00:00
Tasks: Point Processes, Variational Inference

We adopt the interpretability offered by a parametric, Hawkes-process-inspired conditional probability mass function for the marks and apply variational inference techniques to derive a general and scalable inferential framework for marked point processes. The framework can handle both exchangeable and non-exchangeable event sequences with minimal tuning and without any pre-training. This contrasts with many parametric and non-parametric state-of-the-art methods that typically require pre-training and/or careful tuning, and can only handle exchangeable event sequences. The framework's competitive computational and predictive performance against other state-of-the-art methods are illustrated through real data experiments. Its attractiveness for large-scale applications is demonstrated through a case study involving all events occurring in an English Premier League season.
Embedding Principle of Loss Landscape of Deep Neural Networks
Authors: Yaoyu Zhang, Zhongwang Zhang, Tao Luo, Zhi-Qin John Xu
Date: 2021-05-30 00:00:00
Proceeding: NeurIPS 2021 12
Tasks: Protein Folding

Understanding the structure of loss landscape of deep neural networks (DNNs)is obviously important. In this work, we prove an embedding principle that the loss landscape of a DNN "contains" all the critical points of all the narrower DNNs. More precisely, we propose a critical embedding such that any critical point, e.g., local or global minima, of a narrower DNN can be embedded to a critical point/hyperplane of the target DNN with higher degeneracy and preserving the DNN output function. The embedding structure of critical points is independent of loss function and training data, showing a stark difference from other nonconvex problems such as protein-folding. Empirically, we find that a wide DNN is often attracted by highly-degenerate critical points that are embedded from narrow DNNs. The embedding principle provides an explanation for the general easy optimization of wide DNNs and unravels a potential implicit low-complexity regularization during the training. Overall, our work provides a skeleton for the study of loss landscape of DNNs and its implication, by which a more exact and comprehensive understanding can be anticipated in the near
Active Learning in Bayesian Neural Networks with Balanced Entropy Learning Principle
Authors: Jae Oh Woo
Date: 2021-05-30 00:00:00
Tasks: Active Learning

Acquiring labeled data is challenging in many machine learning applications with limited budgets. Active learning gives a procedure to select the most informative data points and improve data efficiency by reducing the cost of labeling. The info-max learning principle maximizing mutual information such as BALD has been successful and widely adapted in various active learning applications. However, this pool-based specific objective inherently introduces a redundant selection and further requires a high computational cost for batch selection. In this paper, we design and propose a new uncertainty measure, Balanced Entropy Acquisition (BalEntAcq), which captures the information balance between the uncertainty of underlying softmax probability and the label variable. To do this, we approximate each marginal distribution by Beta distribution. Beta approximation enables us to formulate BalEntAcq as a ratio between an augmented entropy and the marginalized joint entropy. The closed-form expression of BalEntAcq facilitates parallelization by estimating two parameters in each marginal Beta distribution. BalEntAcq is a purely standalone measure without requiring any relational computations with other data points. Nevertheless, BalEntAcq captures a well-diversified selection near the decision boundary with a margin, unlike other existing uncertainty measures such as BALD, Entropy, or Mean Standard Deviation (MeanSD). Finally, we demonstrate that our balanced entropy learning principle with BalEntAcq consistently outperforms well-known linearly scalable active learning methods, including a recently proposed PowerBALD, a simple but diversified version of BALD, by showing experimental results obtained from MNIST, CIFAR-100, SVHN, and TinyImageNet datasets.
On the benefits of representation regularization in invariance based domain generalization
Authors: Changjian Shui, Boyu Wang, Christian Gagné
Date: 2021-05-30 00:00:00
Tasks: Domain Generalization, Representation Learning

A crucial aspect in reliable machine learning is to design a deployable system in generalizing new related but unobserved environments. Domain generalization aims to alleviate such a prediction gap between the observed and unseen environments. Previous approaches commonly incorporated learning invariant representation for achieving good empirical performance. In this paper, we reveal that merely learning invariant representation is vulnerable to the unseen environment. To this end, we derive novel theoretical analysis to control the unseen test environment error in the representation learning, which highlights the importance of controlling the smoothness of representation. In practice, our analysis further inspires an efficient regularization method to improve the robustness in domain generalization. Our regularization is orthogonal to and can be straightforwardly adopted in existing domain generalization algorithms for invariant representation learning. Empirical results show that our algorithm outperforms the base versions in various dataset and invariance criteria.
LRTuner: A Learning Rate Tuner for Deep Neural Networks
Authors: Nikhil Iyer, V Thejas, Nipun Kwatra, Ramachandran Ramjee, Muthian Sivathanu
Date: 2021-05-30 00:00:00
Proceeding: ICML Workshop AutoML 2021 7

One very important hyperparameter for training deep neural networks is the learning rate schedule of the optimizer. The choice of learning rate schedule determines the computational cost of getting close to a minima, how close you actually get to the minima, and most importantly the kind of local minima (wide/narrow) attained. The kind of minima attained has a significant impact on the generalization accuracy of the network. Current systems employ hand tuned learning rate schedules, which are painstakingly tuned for each network and dataset. Given that the state space of schedules is huge, finding a satisfactory learning rate schedule can be very time consuming. In this paper, we present LRTuner, a method for tuning the learning rate as training proceeds. Our method works with any optimizer, and we demonstrate results on SGD with Momentum, and Adam optimizers. We extensively evaluate LRTuner on multiple datasets, models, and across optimizers. We compare favorably against standard learning rate schedules for the given dataset and models, including ImageNet on Resnet-50, Cifar-10 on Resnet-18, and SQuAD fine-tuning on BERT. For example on ImageNet with Resnet-50, LRTuner shows up to 0.2% absolute gains in test accuracy compared to the hand-tuned baseline schedule. Moreover, LRTuner can achieve the same accuracy as the baseline schedule in 29% less optimization steps.