pwc-archive/papers-with-abstracts huggingface dataset:
GraphFL: A Federated Learning Framework for Semi-Supervised Node Classification on Graphs
Authors: Binghui Wang, Ang Li, Hai Li, Yiran Chen
Date: 2020-12-08 00:00:00
Tasks: Federated Learning, General Classification, Meta-Learning, Node Classification

Graph-based semi-supervised node classification (GraphSSC) has wide applications, ranging from networking and security to data mining and machine learning, etc. However, existing centralized GraphSSC methods are impractical to solve many real-world graph-based problems, as collecting the entire graph and labeling a reasonable number of labels is time-consuming and costly, and data privacy may be also violated. Federated learning (FL) is an emerging learning paradigm that enables collaborative learning among multiple clients, which can mitigate the issue of label scarcity and protect data privacy as well. Therefore, performing GraphSSC under the FL setting is a promising solution to solve real-world graph-based problems. However, existing FL methods 1) perform poorly when data across clients are non-IID, 2) cannot handle data with new label domains, and 3) cannot leverage unlabeled data, while all these issues naturally happen in real-world graph-based problems. To address the above issues, we propose the first FL framework, namely GraphFL, for semi-supervised node classification on graphs. Our framework is motivated by meta-learning methods. Specifically, we propose two GraphFL methods to respectively address the non-IID issue in graph data and handle the tasks with new label domains. Furthermore, we design a self-training method to leverage unlabeled graph data. We adopt representative graph neural networks as GraphSSC methods and evaluate GraphFL on multiple graph datasets. Experimental results demonstrate that GraphFL significantly outperforms the compared FL baseline and GraphFL with self-training can obtain better performance.
GPU Accelerated Exhaustive Search for Optimal Ensemble of Black-Box Optimization Algorithms
Authors: Jiwei Liu, Bojan Tunguz, Gilberto Titericz
Date: 2020-12-08 00:00:00
Tasks: CPU, GPU

Black-box optimization is essential for tuning complex machine learning algorithms which are easier to experiment with than to understand. In this paper, we show that a simple ensemble of black-box optimization algorithms can outperform any single one of them. However, searching for such an optimal ensemble requires a large number of experiments. We propose a Multi-GPU-optimized framework to accelerate a brute force search for the optimal ensemble of black-box optimization algorithms by running many experiments in parallel. The lightweight optimizations are performed by CPU while expensive model training and evaluations are assigned to GPUs. We evaluate 15 optimizers by training 2.7 million models and running 541,440 optimizations. On a DGX-1, the search time is reduced from more than 10 days on two 20-core CPUs to less than 24 hours on 8-GPUs. With the optimal ensemble found by GPU-accelerated exhaustive search, we won the 2nd place of NeurIPS 2020 black-box optimization challenge.
Ditto: Fair and Robust Federated Learning Through Personalization
Authors: Tian Li, Shengyuan Hu, Ahmad Beirami, Virginia Smith
Date: 2020-12-08 00:00:00
Tasks: Fairness, Federated Learning, Model Poisoning, Multi-Task Learning, Personalized Federated Learning

Fairness and robustness are two important concerns for federated learning systems. In this work, we identify that robustness to data and model poisoning attacks and fairness, measured as the uniformity of performance across devices, are competing constraints in statistically heterogeneous networks. To address these constraints, we propose employing a simple, general framework for personalized federated learning, Ditto, that can inherently provide fairness and robustness benefits, and develop a scalable solver for it. Theoretically, we analyze the ability of Ditto to achieve fairness and robustness simultaneously on a class of linear problems. Empirically, across a suite of federated datasets, we show that Ditto not only achieves competitive performance relative to recent personalization methods, but also enables more accurate, robust, and fair models relative to state-of-the-art fair or robust baselines.
Active Learning: Problem Settings and Recent Developments
Authors: Hideitsu Hino
Date: 2020-12-08 00:00:00
Tasks: Active Learning

In supervised learning, acquiring labeled training data for a predictive model can be very costly, but acquiring a large amount of unlabeled data is often quite easy. Active learning is a method of obtaining predictive models with high precision at a limited cost through the adaptive selection of samples for labeling. This paper explains the basic problem settings of active learning and recent research trends. In particular, research on learning acquisition functions to select samples from the data for labeling, theoretical work on active learning algorithms, and stopping criteria for sequential data acquisition are highlighted. Application examples for material development and measurement are introduced.
Accelerating Continuous Normalizing Flow with Trajectory Polynomial Regularization
Authors: Han-Hsien Huang, Mi-Yen Yeh
Date: 2020-12-08 00:00:00
Tasks: Density Estimation, Variational Inference

In this paper, we propose an approach to effectively accelerating the computation of continuous normalizing flow (CNF), which has been proven to be a powerful tool for the tasks such as variational inference and density estimation. The training time cost of CNF can be extremely high because the required number of function evaluations (NFE) for solving corresponding ordinary differential equations (ODE) is very large. We think that the high NFE results from large truncation errors of solving ODEs. To address the problem, we propose to add a regularization. The regularization penalizes the difference between the trajectory of the ODE and its fitted polynomial regression. The trajectory of ODE will approximate a polynomial function, and thus the truncation error will be smaller. Furthermore, we provide two proofs and claim that the additional regularization does not harm training quality. Experimental results show that our proposed method can result in 42.3% to 71.3% reduction of NFE on the task of density estimation, and 19.3% to 32.1% reduction of NFE on variational auto-encoder, while the testing losses are not affected.
A Deep Generative Model for Molecule Optimization via One Fragment Modification
Authors: Ziqi Chen, Martin Renqiang Min, Srinivasan Parthasarathy, Xia Ning
Date: 2020-12-08 00:00:00
Tasks: Drug Discovery

Molecule optimization is a critical step in drug development to improve desired properties of drug candidates through chemical modification. We developed a novel deep generative model Modof over molecular graphs for molecule optimization. Modof modifies a given molecule through the prediction of a single site of disconnection at the molecule and the removal and/or addition of fragments at that site. A pipeline of multiple, identical Modof models is implemented into Modof-pipe to modify an input molecule at multiple disconnection sites. Here we show that Modof-pipe is able to retain major molecular scaffolds, allow controls over intermediate optimization steps and better constrain molecule similarities. Modof-pipe outperforms the state-of-the-art methods on benchmark datasets: without molecular similarity constraints, Modof-pipe achieves 81.2% improvement in octanol-water partition coefficient penalized by synthetic accessibility and ring size; and 51.2%, 25.6% and 9.2% improvement if the optimized molecules are at least 0.2, 0.4 and 0.6 similar to those before optimization, respectively. Modof-pipe is further enhanced into Modof-pipem to allow modifying one molecule to multiple optimized ones. Modof-pipem achieves additional performance improvement as at least 17.8% better than Modof-pipe.
Mix and Match: A Novel FPGA-Centric Deep Neural Network Quantization Framework
Authors: Sung-En Chang, Yanyu Li, Mengshu Sun, Runbin Shi, Hayden K. -H. So, Xuehai Qian, Yanzhi Wang, Xue Lin
Date: 2020-12-08 00:00:00
Tasks: Edge-computing, Model Compression, Quantization

Deep Neural Networks (DNNs) have achieved extraordinary performance in various application domains. To support diverse DNN models, efficient implementations of DNN inference on edge-computing platforms, e.g., ASICs, FPGAs, and embedded systems, are extensively investigated. Due to the huge model size and computation amount, model compression is a critical step to deploy DNN models on edge devices. This paper focuses on weight quantization, a hardware-friendly model compression approach that is complementary to weight pruning. Unlike existing methods that use the same quantization scheme for all weights, we propose the first solution that applies different quantization schemes for different rows of the weight matrix. It is motivated by (1) the distribution of the weights in the different rows are not the same; and (2) the potential of achieving better utilization of heterogeneous FPGA hardware resources. To achieve that, we first propose a hardware-friendly quantization scheme named sum-of-power-of-2 (SP2) suitable for Gaussian-like weight distribution, in which the multiplication arithmetic can be replaced with logic shifter and adder, thereby enabling highly efficient implementations with the FPGA LUT resources. In contrast, the existing fixed-point quantization is suitable for Uniform-like weight distribution and can be implemented efficiently by DSP. Then to fully explore the resources, we propose an FPGA-centric mixed scheme quantization (MSQ) with an ensemble of the proposed SP2 and the fixed-point schemes. Combining the two schemes can maintain, or even increase accuracy due to better matching with weight distributions.
Out-Of-Distribution Detection With Subspace Techniques And Probabilistic Modeling Of Features
Authors: Ibrahima Ndiour, Nilesh Ahuja, Omesh Tickoo
Date: 2020-12-08 00:00:00
Tasks: Dimensionality Reduction, Out-of-Distribution Detection, Out of Distribution (OOD) Detection

This paper presents a principled approach for detecting out-of-distribution (OOD) samples in deep neural networks (DNN). Modeling probability distributions on deep features has recently emerged as an effective, yet computationally cheap method to detect OOD samples in DNN. However, the features produced by a DNN at any given layer do not fully occupy the corresponding high-dimensional feature space. We apply linear statistical dimensionality reduction techniques and nonlinear manifold-learning techniques on the high-dimensional features in order to capture the true subspace spanned by the features. We hypothesize that such lower-dimensional feature embeddings can mitigate the curse of dimensionality, and enhance any feature-based method for more efficient and effective performance. In the context of uncertainty estimation and OOD, we show that the log-likelihood score obtained from the distributions learnt on this lower-dimensional subspace is more discriminative for OOD detection. We also show that the feature reconstruction error, which is the $L_2$-norm of the difference between the original feature and the pre-image of its embedding, is highly effective for OOD detection and in some cases superior to the log-likelihood scores. The benefits of our approach are demonstrated on image features by detecting OOD images, using popular DNN architectures on commonly used image datasets such as CIFAR10, CIFAR100, and SVHN.
Optimal Survival Trees
Authors: Dimitris Bertsimas, Jack Dunn, Emma Gibson, Agni Orfanoudaki
Date: 2020-12-08 00:00:00

Tree-based models are increasingly popular due to their ability to identify complex relationships that are beyond the scope of parametric models. Survival tree methods adapt these models to allow for the analysis of censored outcomes, which often appear in medical data. We present a new Optimal Survival Trees algorithm that leverages mixed-integer optimization (MIO) and local search techniques to generate globally optimized survival tree models. We demonstrate that the OST algorithm improves on the accuracy of existing survival tree methods, particularly in large datasets.
An Empirical Study of Explainable AI Techniques on Deep Learning Models For Time Series Tasks
Authors: Udo Schlegel, Daniela Oelke, Daniel A. Keim, Mennatallah El-Assady
Date: 2020-12-08 00:00:00
Tasks: BIG-bench Machine Learning, Explainable Artificial Intelligence (XAI), Time Series, Time Series Analysis

Decision explanations of machine learning black-box models are often generated by applying Explainable AI (XAI) techniques. However, many proposed XAI methods produce unverified outputs. Evaluation and verification are usually achieved with a visual interpretation by humans on individual images or text. In this preregistration, we propose an empirical study and benchmark framework to apply attribution methods for neural networks developed for images and text data on time series. We present a methodology to automatically evaluate and rank attribution techniques on time series using perturbation methods to identify reliable approaches.
Large-Scale Subspace Clustering via k-Factorization
Authors: Jicong Fan
Date: 2020-12-08 00:00:00
Tasks: Clustering

Subspace clustering (SC) aims to cluster data lying in a union of low-dimensional subspaces. Usually, SC learns an affinity matrix and then performs spectral clustering. Both steps suffer from high time and space complexity, which leads to difficulty in clustering large datasets. This paper presents a method called k-Factorization Subspace Clustering (k-FSC) for large-scale subspace clustering. K-FSC directly factorizes the data into k groups via pursuing structured sparsity in the matrix factorization model. Thus, k-FSC avoids learning affinity matrix and performing eigenvalue decomposition, and has low (linear) time and space complexity on large datasets. This paper proves the effectiveness of the k-FSC model theoretically. An efficient algorithm with convergence guarantee is proposed to solve the optimization of k-FSC. In addition, k-FSC is able to handle sparse noise, outliers, and missing data, which are pervasive in real applications. This paper also provides online extension and out-of-sample extension for k-FSC to handle streaming data and cluster arbitrarily large datasets. Extensive experiments on large-scale real datasets show that k-FSC and its extensions outperform state-of-the-art methods of subspace clustering.
Data-Dependent Randomized Smoothing
Authors: Motasem Alfarra, Adel Bibi, Philip H. S. Torr, Bernard Ghanem
Date: 2020-12-08 00:00:00

Randomized smoothing is a recent technique that achieves state-of-art performance in training certifiably robust deep neural networks. While the smoothing family of distributions is often connected to the choice of the norm used for certification, the parameters of these distributions are always set as global hyper parameters independent from the input data on which a network is certified. In this work, we revisit Gaussian randomized smoothing and show that the variance of the Gaussian distribution can be optimized at each input so as to maximize the certification radius for the construction of the smooth classifier. Since the data dependent classifier does not directly enjoy sound certification with existing approaches, we propose a memory-enhanced data dependent smooth classifier that is certifiable by construction. This new approach is generic, parameter-free, and easy to implement. In fact, we show that our data dependent framework can be seamlessly incorporated into 3 randomized smoothing approaches, leading to consistent improved certified accuracy. When this framework is used in the training routine of these approaches followed by a data dependent certification, we achieve 9% and 6% improvement over the certified accuracy of the strongest baseline for a radius of 0.5 on CIFAR10 and ImageNet.
DE-RRD: A Knowledge Distillation Framework for Recommender System
Authors: SeongKu Kang, Junyoung Hwang, Wonbin Kweon, Hwanjo Yu
Date: 2020-12-08 00:00:00
Tasks: Knowledge Distillation, Model Compression, Recommendation Systems

Recent recommender systems have started to employ knowledge distillation, which is a model compression technique distilling knowledge from a cumbersome model (teacher) to a compact model (student), to reduce inference latency while maintaining performance. The state-of-the-art methods have only focused on making the student model accurately imitate the predictions of the teacher model. They have a limitation in that the prediction results incompletely reveal the teacher's knowledge. In this paper, we propose a novel knowledge distillation framework for recommender system, called DE-RRD, which enables the student model to learn from the latent knowledge encoded in the teacher model as well as from the teacher's predictions. Concretely, DE-RRD consists of two methods: 1) Distillation Experts (DE) that directly transfers the latent knowledge from the teacher model. DE exploits "experts" and a novel expert selection strategy for effectively distilling the vast teacher's knowledge to the student with limited capacity. 2) Relaxed Ranking Distillation (RRD) that transfers the knowledge revealed from the teacher's prediction with consideration of the relaxed ranking orders among items. Our extensive experiments show that DE-RRD outperforms the state-of-the-art competitors and achieves comparable or even better performance to that of the teacher model with faster inference time.
Efficient Automatic CASH via Rising Bandits
Authors: Yang Li, Jiawei Jiang, Jinyang Gao, Yingxia Shao, Ce Zhang, Bin Cui
Date: 2020-12-08 00:00:00
Tasks: AutoML, Bayesian Optimization, BIG-bench Machine Learning, Hyperparameter Optimization, Multi-Armed Bandits

The Combined Algorithm Selection and Hyperparameter optimization (CASH) is one of the most fundamental problems in Automatic Machine Learning (AutoML). The existing Bayesian optimization (BO) based solutions turn the CASH problem into a Hyperparameter Optimization (HPO) problem by combining the hyperparameters of all machine learning (ML) algorithms, and use BO methods to solve it. As a result, these methods suffer from the low-efficiency problem due to the huge hyperparameter space in CASH. To alleviate this issue, we propose the alternating optimization framework, where the HPO problem for each ML algorithm and the algorithm selection problem are optimized alternately. In this framework, the BO methods are used to solve the HPO problem for each ML algorithm separately, incorporating a much smaller hyperparameter space for BO methods. Furthermore, we introduce Rising Bandits, a CASH-oriented Multi-Armed Bandits (MAB) variant, to model the algorithm selection in CASH. This framework can take the advantages of both BO in solving the HPO problem with a relatively small hyperparameter space and the MABs in accelerating the algorithm selection. Moreover, we further develop an efficient online algorithm to solve the Rising Bandits with provably theoretical guarantees. The extensive experiments on 30 OpenML datasets demonstrate the superiority of the proposed approach over the competitive baselines.
Learning Structured Declarative Rule Sets -- A Challenge for Deep Discrete Learning
Authors: Johannes Fürnkranz, Eyke Hüllermeier, Eneldo Loza Mencía, Michael Rapp
Date: 2020-12-08 00:00:00
Tasks: Position

Arguably the key reason for the success of deep neural networks is their ability to autonomously form non-linear combinations of the input features, which can be used in subsequent layers of the network. The analogon to this capability in inductive rule learning is to learn a structured rule base, where the inputs are combined to learn new auxiliary concepts, which can then be used as inputs by subsequent rules. Yet, research on rule learning algorithms that have such capabilities is still in their infancy, which is - we would argue - one of the key impediments to substantial progress in this field. In this position paper, we want to draw attention to this unsolved problem, with a particular focus on previous work in predicate invention and multi-label rule learning
Forecasting the Olympic medal distribution during a pandemic: a socio-economic machine learning model
Authors: Christoph Schlembach, Sascha L. Schmidt, Dominik Schreyer, Linus Wunderlich
Date: 2020-12-08 00:00:00
Tasks: BIG-bench Machine Learning

Forecasting the number of Olympic medals for each nation is highly relevant for different stakeholders: Ex ante, sports betting companies can determine the odds while sponsors and media companies can allocate their resources to promising teams. Ex post, sports politicians and managers can benchmark the performance of their teams and evaluate the drivers of success. To significantly increase the Olympic medal forecasting accuracy, we apply machine learning, more specifically a two-staged Random Forest, thus outperforming more traditional na\"ive forecast for three previous Olympics held between 2008 and 2016 for the first time. Regarding the Tokyo 2020 Games in 2021, our model suggests that the United States will lead the Olympic medal table, winning 120 medals, followed by China (87) and Great Britain (74). Intriguingly, we predict that the current COVID-19 pandemic will not significantly alter the medal count as all countries suffer from the pandemic to some extent (data inherent) and limited historical data points on comparable diseases (model inherent).
A General Computational Framework to Measure the Expressiveness of Complex Networks Using a Tighter Upper Bound of Linear Regions
Authors: Yutong Xie, Gaoxiang Chen, Quanzheng Li
Date: 2020-12-08 00:00:00

The expressiveness of deep neural network (DNN) is a perspective to understandthe surprising performance of DNN. The number of linear regions, i.e. pieces thata piece-wise-linear function represented by a DNN, is generally used to measurethe expressiveness. And the upper bound of regions number partitioned by a rec-tifier network, instead of the number itself, is a more practical measurement ofexpressiveness of a rectifier DNN. In this work, we propose a new and tighter up-per bound of regions number. Inspired by the proof of this upper bound and theframework of matrix computation in Hinz & Van de Geer (2019), we propose ageneral computational approach to compute a tight upper bound of regions numberfor theoretically any network structures (e.g. DNN with all kind of skip connec-tions and residual structures). Our experiments show our upper bound is tighterthan existing ones, and explain why skip connections and residual structures canimprove network performance.