pwc-archive/papers-with-abstracts huggingface dataset:
Toward Development of Machine Learned Techniques for Production of Compact Kinetic Models
Authors: Mark Kelly, Mark Fortune, Gilles Bourque, Stephen Dooley
Date: 2022-02-16 00:00:00

Chemical kinetic models are an essential component in the development and optimisation of combustion devices through their coupling to multi-dimensional simulations such as computational fluid dynamics (CFD). Low-dimensional kinetic models which retain good fidelity to the reality are needed, the production of which requires considerable human-time cost and expert knowledge. Here, we present a novel automated compute intensification methodology to produce overly-reduced and optimised (compact) chemical kinetic models. This algorithm, termed Machine Learned Optimisation of Chemical Kinetics (MLOCK), systematically perturbs each of the four sub-models of a chemical kinetic model to discover what combinations of terms results in a good model. A virtual reaction network comprised of n species is first obtained using conventional mechanism reduction. To counteract the imposed decrease in model performance, the weights (virtual reaction rate constants) of important connections (virtual reactions) between each node (species) of the virtual reaction network are numerically optimised to replicate selected calculations across four sequential phases. The first version of MLOCK, (MLOCK1.0) simultaneously perturbs all three virtual Arrhenius reaction rate constant parameters for important connections and assesses the suitability of the new parameters through objective error functions, which quantify the error in each compact model candidate's calculation of the optimisation targets, which may be comprised of detailed model calculations and/or experimental data. MLOCK1.0 is demonstrated by creating compact models for the archetypal case of methane air combustion. It is shown that the NUGMECH1.0 detailed model comprised of 2,789 species is reliably compacted to 15 species (nodes), whilst retaining an overall fidelity of ~87% to the detailed model calculations, outperforming the prior state-of-art.
Should You Mask 15% in Masked Language Modeling?
Authors: Alexander Wettig, Tianyu Gao, Zexuan Zhong, Danqi Chen
Date: 2022-02-16 00:00:00
Tasks: Language Modeling, Language Modelling, Masked Language Modeling

Masked language models (MLMs) conventionally mask 15% of tokens due to the belief that more masking would leave insufficient context to learn good representations; this masking rate has been widely used, regardless of model sizes or masking strategies. In this work, we revisit this important choice of MLM pre-training. We first establish that 15% is not universally optimal, and larger models should adopt a higher masking rate. Specifically, we find that masking 40% outperforms 15% for BERT-large size models on GLUE and SQuAD. Interestingly, an extremely high masking rate of 80% can still preserve 95% fine-tuning performance and most of the accuracy in linguistic probing, challenging the conventional wisdom about the role of the masking rate. We then examine the interplay between masking rates and masking strategies and find that uniform masking requires a higher masking rate compared to sophisticated masking strategies such as span or PMI masking. Finally, we argue that increasing the masking rate has two distinct effects: it leads to more corruption, which makes the prediction task more difficult; it also enables more predictions, which benefits optimization. Using this framework, we revisit BERT's 80-10-10 corruption strategy. Together, our results contribute to a better understanding of MLM pre-training.
Deep Koopman Operator with Control for Nonlinear Systems
Authors: Haojie Shi, Max Q. -H. Meng
Date: 2022-02-16 00:00:00

Recently Koopman operator has become a promising data-driven tool to facilitate real-time control for unknown nonlinear systems. It maps nonlinear systems into equivalent linear systems in embedding space, ready for real-time linear control methods. However, designing an appropriate Koopman embedding function remains a challenging task. Furthermore, most Koopman-based algorithms only consider nonlinear systems with linear control input, resulting in lousy prediction and control performance when the system is fully nonlinear with the control input. In this work, we propose an end-to-end deep learning framework to learn the Koopman embedding function and Koopman Operator together to alleviate such difficulties. We first parameterize the embedding function and Koopman Operator with the neural network and train them end-to-end with the K-steps loss function. Then, an auxiliary control network is augmented to encode the nonlinear state-dependent control term to model the nonlinearity in the control input. This encoded term is considered the new control variable instead to ensure linearity of the modeled system in the embedding system.We next deploy Linear Quadratic Regulator (LQR) on the linear embedding space to derive the optimal control policy and decode the actual control input from the control net. Experimental results demonstrate that our approach outperforms other existing methods, reducing the prediction error by order of magnitude and achieving superior control performance in several nonlinear dynamic systems like damping pendulum, CartPole, and the seven DOF robotic manipulator.
DeepTx: Deep Learning Beamforming with Channel Prediction
Authors: Janne M. J. Huttunen, Dani Korpi, Mikko Honkala
Date: 2022-02-16 00:00:00
Tasks: BIG-bench Machine Learning, Deep Learning, Prediction

Machine learning algorithms have recently been considered for many tasks in the field of wireless communications. Previously, we have proposed the use of a deep fully convolutional neural network (CNN) for receiver processing and shown it to provide considerable performance gains. In this study, we focus on machine learning algorithms for the transmitter. In particular, we consider beamforming and propose a CNN which, for a given uplink channel estimate as input, outputs downlink channel information to be used for beamforming. The CNN is trained in a supervised manner considering both uplink and downlink transmissions with a loss function that is based on UE receiver performance. The main task of the neural network is to predict the channel evolution between uplink and downlink slots, but it can also learn to handle inefficiencies and errors in the whole chain, including the actual beamforming phase. The provided numerical experiments demonstrate the improved beamforming performance.
Branching Reinforcement Learning
Authors: Yihan Du, Wei Chen
Date: 2022-02-16 00:00:00
Tasks: LEMMA, Recommendation Systems, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

In this paper, we propose a novel Branching Reinforcement Learning (Branching RL) model, and investigate both Regret Minimization (RM) and Reward-Free Exploration (RFE) metrics for this model. Unlike standard RL where the trajectory of each episode is a single $H$-step path, branching RL allows an agent to take multiple base actions in a state such that transitions branch out to multiple successor states correspondingly, and thus it generates a tree-structured trajectory. This model finds important applications in hierarchical recommendation systems and online advertising. For branching RL, we establish new Bellman equations and key lemmas, i.e., branching value difference lemma and branching law of total variance, and also bound the total variance by only $O(H^2)$ under an exponentially-large trajectory. For RM and RFE metrics, we propose computationally efficient algorithms BranchVI and BranchRFE, respectively, and derive nearly matching upper and lower bounds. Our results are only polynomial in problem parameters despite exponentially-large trajectories.
Improved analysis of randomized SVD for top-eigenvector approximation
Authors: Ruo-Chun Tzeng, Po-An Wang, Florian Adriaens, Aristides Gionis, Chi-Jen Lu
Date: 2022-02-16 00:00:00

Computing the top eigenvectors of a matrix is a problem of fundamental interest to various fields. While the majority of the literature has focused on analyzing the reconstruction error of low-rank matrices associated with the retrieved eigenvectors, in many applications one is interested in finding one vector with high Rayleigh quotient. In this paper we study the problem of approximating the top-eigenvector. Given a symmetric matrix $\mathbf{A}$ with largest eigenvalue $\lambda_1$, our goal is to find a vector \hu that approximates the leading eigenvector $\mathbf{u}_1$ with high accuracy, as measured by the ratio $R(\hat{\mathbf{u}})=\lambda_1^{-1}{\hat{\mathbf{u}}^T\mathbf{A}\hat{\mathbf{u}}}/{\hat{\mathbf{u}}^T\hat{\mathbf{u}}}$. We present a novel analysis of the randomized SVD algorithm of \citet{halko2011finding} and derive tight bounds in many cases of interest. Notably, this is the first work that provides non-trivial bounds of $R(\hat{\mathbf{u}})$ for randomized SVD with any number of iterations. Our theoretical analysis is complemented with a thorough experimental study that confirms the efficiency and accuracy of the method.
Out-Of-Distribution Generalization on Graphs: A Survey
Authors: Haoyang Li, Xin Wang, Ziwei Zhang, Wenwu Zhu
Date: 2022-02-16 00:00:00
Tasks: Out-of-Distribution Generalization, Survey

Graph machine learning has been extensively studied in both academia and industry. Although booming with a vast number of emerging methods and techniques, most of the literature is built on the in-distribution hypothesis, i.e., testing and training graph data are identically distributed. However, this in-distribution hypothesis can hardly be satisfied in many real-world graph scenarios where the model performance substantially degrades when there exist distribution shifts between testing and training graph data. To solve this critical problem, out-of-distribution (OOD) generalization on graphs, which goes beyond the in-distribution hypothesis, has made great progress and attracted ever-increasing attention from the research community. In this paper, we comprehensively survey OOD generalization on graphs and present a detailed review of recent advances in this area. First, we provide a formal problem definition of OOD generalization on graphs. Second, we categorize existing methods into three classes from conceptually different perspectives, i.e., data, model, and learning strategy, based on their positions in the graph machine learning pipeline, followed by detailed discussions for each category. We also review the theories related to OOD generalization on graphs and introduce the commonly used graph datasets for thorough evaluations. Finally, we share our insights on future research directions. This paper is the first systematic and comprehensive review of OOD generalization on graphs, to the best of our knowledge.
On loss functions and evaluation metrics for music source separation
Authors: Enric Gusó, Jordi Pons, Santiago Pascual, Joan Serrà
Date: 2022-02-16 00:00:00
Tasks: Audio Source Separation, Benchmarking, Music Source Separation

We investigate which loss functions provide better separations via benchmarking an extensive set of those for music source separation. To that end, we first survey the most representative audio source separation losses we identified, to later consistently benchmark them in a controlled experimental setup. We also explore using such losses as evaluation metrics, via cross-correlating them with the results of a subjective test. Based on the observation that the standard signal-to-distortion ratio metric can be misleading in some scenarios, we study alternative evaluation metrics based on the considered losses.
GAN Estimation of Lipschitz Optimal Transport Maps
Authors: Alberto González-Sanz, Lucas de Lara, Louis Béthune, Jean-Michel Loubes
Date: 2022-02-16 00:00:00
Tasks: Generative Adversarial Network

This paper introduces the first statistically consistent estimator of the optimal transport map between two probability distributions, based on neural networks. Building on theoretical and practical advances in the field of Lipschitz neural networks, we define a Lipschitz-constrained generative adversarial network penalized by the quadratic transportation cost. Then, we demonstrate that, under regularity assumptions, the obtained generator converges uniformly to the optimal transport map as the sample size increases to infinity. Furthermore, we show through a number of numerical experiments that the learnt mapping has promising performances. In contrast to previous work tackling either statistical guarantees or practicality, we provide an expressive and feasible estimator which paves way for optimal transport applications where the asymptotic behaviour must be certified.
Robust Nonparametric Distribution Forecast with Backtest-based Bootstrap and Adaptive Residual Selection
Authors: Longshaokan Wang, Lingda Wang, Mina Georgieva, Paulo Machado, Abinaya Ulagappa, Safwan Ahmed, Yan Lu, Arjun Bakshi, Farhad Ghassemi
Date: 2022-02-16 00:00:00

Distribution forecast can quantify forecast uncertainty and provide various forecast scenarios with their corresponding estimated probabilities. Accurate distribution forecast is crucial for planning - for example when making production capacity or inventory allocation decisions. We propose a practical and robust distribution forecast framework that relies on backtest-based bootstrap and adaptive residual selection. The proposed approach is robust to the choice of the underlying forecasting model, accounts for uncertainty around the input covariates, and relaxes the independence between residuals and covariates assumption. It reduces the Absolute Coverage Error by more than 63% compared to the classic bootstrap approaches and by 2% - 32% compared to a variety of State-of-the-Art deep learning approaches on in-house product sales data and M4-hourly competition data.
Clustering Enabled Few-Shot Load Forecasting
Authors: Qiyuan Wang, Zhihui Chen, Chenye Wu
Date: 2022-02-16 00:00:00
Tasks: Clustering, Load Forecasting

While the advanced machine learning algorithms are effective in load forecasting, they often suffer from low data utilization, and hence their superior performance relies on massive datasets. This motivates us to design machine learning algorithms with improved data utilization. Specifically, we consider the load forecasting for a new user in the system by observing only few shots (data points) of its energy consumption. This task is challenging since the limited samples are insufficient to exploit the temporal characteristics, essential for load forecasting. Nonetheless, we notice that there are not too many temporal characteristics for residential loads due to the limited kinds of human lifestyle. Hence, we propose to utilize the historical load profile data from existing users to conduct effective clustering, which mitigates the challenges brought by the limited samples. Specifically, we first design a feature extraction clustering method for categorizing historical data. Then, inheriting the prior knowledge from the clustering results, we propose a two-phase Long Short Term Memory (LSTM) model to conduct load forecasting for new users. The proposed method outperforms the traditional LSTM model, especially when the training sample size fails to cover a whole period (i.e., 24 hours in our task). Extensive case studies on two real-world datasets and one synthetic dataset verify the effectiveness and efficiency of our method.
Singing-Tacotron: Global duration control attention and dynamic filter for End-to-end singing voice synthesis
Authors: Tao Wang, Ruibo Fu, Jiangyan Yi, JianHua Tao, Zhengqi Wen
Date: 2022-02-16 00:00:00
Tasks: Singing Voice Synthesis

End-to-end singing voice synthesis (SVS) is attractive due to the avoidance of pre-aligned data. However, the auto learned alignment of singing voice with lyrics is difficult to match the duration information in musical score, which will lead to the model instability or even failure to synthesize voice. To learn accurate alignment information automatically, this paper proposes an end-to-end SVS framework, named Singing-Tacotron. The main difference between the proposed framework and Tacotron is that the speech can be controlled significantly by the musical score's duration information. Firstly, we propose a global duration control attention mechanism for the SVS model. The attention mechanism can control each phoneme's duration. Secondly, a duration encoder is proposed to learn a set of global transition tokens from the musical score. These transition tokens can help the attention mechanism decide whether moving to the next phoneme or staying at each decoding step. Thirdly, to further improve the model's stability, a dynamic filter is designed to help the model overcome noise interference and pay more attention to local context information. Subjective and objective evaluation verify the effectiveness of the method. Furthermore, the role of global transition tokens and the effect of duration control are explored. Examples of experiments can be found at https://hairuo55.github.io/SingingTacotron.
When Does A Spectral Graph Neural Network Fail in Node Classification?
Authors: Zhixian Chen, Tengfei Ma, Yang Wang
Date: 2022-02-16 00:00:00
Tasks: Graph Learning, Graph Neural Network, Node Classification

Spectral Graph Neural Networks (GNNs) with various graph filters have received extensive affirmation due to their promising performance in graph learning problems. However, it is known that GNNs do not always perform well. Although graph filters provide theoretical foundations for model explanations, it is unclear when a spectral GNN will fail. In this paper, focusing on node classification problems, we conduct a theoretical analysis of spectral GNNs performance by investigating their prediction error. With the aid of graph indicators including homophily degree and response efficiency we proposed, we establish a comprehensive understanding of complex relationships between graph structure, node labels, and graph filters. We indicate that graph filters with low response efficiency on label difference are prone to fail. To enhance GNNs performance, we provide a provably better strategy for filter design from our theoretical analysis - using data-driven filter banks, and propose simple models for empirical validation. Experimental results show consistency with our theoretical results and support our strategy.
Aryl: An Elastic Cluster Scheduler for Deep Learning
Authors: Jiamin Li, Hong Xu, Yibo Zhu, Zherui Liu, Chuanxiong Guo, Cong Wang
Date: 2022-02-16 00:00:00
Tasks: Deep Learning, GPU, Management, Multiple-choice, Scheduling

Companies build separate training and inference GPU clusters for deep learning, and use separate schedulers to manage them. This leads to problems for both training and inference: inference clusters have low GPU utilization when the traffic load is low; training jobs often experience long queueing time due to lack of resources. We introduce Aryl, a new cluster scheduler to address these problems. Aryl introduces capacity loaning to loan idle inference GPU servers for training jobs. It further exploits elastic scaling that scales a training job's GPU allocation to better utilize loaned resources. Capacity loaning and elastic scaling create new challenges to cluster management. When the loaned servers need to be returned, we need to minimize the number of job preemptions; when more GPUs become available, we need to allocate them to elastic jobs and minimize the job completion time (JCT). Aryl addresses these combinatorial problems using principled heuristics. It introduces the notion of server preemption cost which it greedily reduces during server reclaiming. It further relies on the JCT reduction value defined for each additional worker for an elastic job to solve the scheduling problem as a multiple-choice knapsack problem. Prototype implementation on a 64-GPU testbed and large-scale simulation with 15-day traces of over 50,000 production jobs show that Aryl brings 1.53x and 1.50x reductions in average queuing time and JCT, and improves cluster usage by up to 26.9% over the cluster scheduler without capacity loaning or elastic scaling.
A Survey of Pretraining on Graphs: Taxonomy, Methods, and Applications
Authors: Jun Xia, Yanqiao Zhu, Yuanqi Du, Stan Z. Li
Date: 2022-02-16 00:00:00
Tasks: Drug Discovery, Graph Representation Learning, Representation Learning, Survey

Pretrained Language Models (PLMs) such as BERT have revolutionized the landscape of Natural Language Processing (NLP). Inspired by their proliferation, tremendous efforts have been devoted to Pretrained Graph Models (PGMs). Owing to the powerful model architectures of PGMs, abundant knowledge from massive labeled and unlabeled graph data can be captured. The knowledge implicitly encoded in model parameters can benefit various downstream tasks and help to alleviate several fundamental issues of learning on graphs. In this paper, we provide the first comprehensive survey for PGMs. We firstly present the limitations of graph representation learning and thus introduce the motivation for graph pre-training. Then, we systematically categorize existing PGMs based on a taxonomy from four different perspectives. Next, we present the applications of PGMs in social recommendation and drug discovery. Finally, we outline several promising research directions that can serve as a guideline for future research.
Online Control of Unknown Time-Varying Dynamical Systems
Authors: Edgar Minasyan, Paula Gradu, Max Simchowitz, Elad Hazan
Date: 2022-02-16 00:00:00
Proceeding: NeurIPS 2021 12

We study online control of time-varying linear systems with unknown dynamics in the nonstochastic control model. At a high level, we demonstrate that this setting is \emph{qualitatively harder} than that of either unknown time-invariant or known time-varying dynamics, and complement our negative results with algorithmic upper bounds in regimes where sublinear regret is possible. More specifically, we study regret bounds with respect to common classes of policies: Disturbance Action (SLS), Disturbance Response (Youla), and linear feedback policies. While these three classes are essentially equivalent for LTI systems, we demonstrate that these equivalences break down for time-varying systems. We prove a lower bound that no algorithm can obtain sublinear regret with respect to the first two classes unless a certain measure of system variability also scales sublinearly in the horizon. Furthermore, we show that offline planning over the state linear feedback policies is NP-hard, suggesting hardness of the online learning problem. On the positive side, we give an efficient algorithm that attains a sublinear regret bound against the class of Disturbance Response policies up to the aforementioned system variability term. In fact, our algorithm enjoys sublinear \emph{adaptive} regret bounds, which is a strictly stronger metric than standard regret and is more appropriate for time-varying systems. We sketch extensions to Disturbance Action policies and partial observation, and propose an inefficient algorithm for regret against linear state feedback policies.