pwc-archive/papers-with-abstracts huggingface dataset:
Query-augmented Active Metric Learning
Authors: Yujia Deng, Yubai Yuan, Haoda Fu, Annie Qu
Date: 2021-11-08 00:00:00
Tasks: Clustering, Metric Learning

In this paper we propose an active metric learning method for clustering with pairwise constraints. The proposed method actively queries the label of informative instance pairs, while estimating underlying metrics by incorporating unlabeled instance pairs, which leads to a more accurate and efficient clustering process. In particular, we augment the queried constraints by generating more pairwise labels to provide additional information in learning a metric to enhance clustering performance. Furthermore, we increase the robustness of metric learning by updating the learned metric sequentially and penalizing the irrelevant features adaptively. In addition, we propose a novel active query strategy that evaluates the information gain of instance pairs more accurately by incorporating the neighborhood structure, which improves clustering efficiency without extra labeling cost. In theory, we provide a tighter error bound of the proposed metric learning method utilizing augmented queries compared with methods using existing constraints only. Furthermore, we also investigate the improvement using the active query strategy instead of random selection. Numerical studies on simulation settings and real datasets indicate that the proposed method is especially advantageous when the signal-to-noise ratio between significant features and irrelevant features is low.
A toolkit for data-driven discovery of governing equations in high-noise regimes
Authors: Charles B. Delahunt, J. Nathan Kutz
Date: 2021-11-08 00:00:00
Tasks: Equation Discovery, Model Discovery, Time Series, Time Series Analysis

We consider the data-driven discovery of governing equations from time-series data in the limit of high noise. The algorithms developed describe an extensive toolkit of methods for circumventing the deleterious effects of noise in the context of the sparse identification of nonlinear dynamics (SINDy) framework. We offer two primary contributions, both focused on noisy data acquired from a system x' = f(x). First, we propose, for use in high-noise settings, an extensive toolkit of critically enabling extensions for the SINDy regression method, to progressively cull functionals from an over-complete library and yield a set of sparse equations that regress to the derivate x'. These innovations can extract sparse governing equations and coefficients from high-noise time-series data (e.g. 300% added noise). For example, it discovers the correct sparse libraries in the Lorenz system, with median coefficient estimate errors equal to 1% - 3% (for 50% noise), 6% - 8% (for 100% noise); and 23% - 25% (for 300% noise). The enabling modules in the toolkit are combined into a single method, but the individual modules can be tactically applied in other equation discovery methods (SINDy or not) to improve results on high-noise data. Second, we propose a technique, applicable to any model discovery method based on x' = f(x), to assess the accuracy of a discovered model in the context of non-unique solutions due to noisy data. Currently, this non-uniqueness can obscure a discovered model's accuracy and thus a discovery method's effectiveness. We describe a technique that uses linear dependencies among functionals to transform a discovered model into an equivalent form that is closest to the true model, enabling more accurate assessment of a discovered model's accuracy.
TACCL: Guiding Collective Algorithm Synthesis using Communication Sketches
Authors: Aashaka Shah, Vijay Chidambaram, Meghan Cowan, Saeed Maleki, Madan Musuvathi, Todd Mytkowicz, Jacob Nelson, Olli Saarikivi, Rachee Singh
Date: 2021-11-08 00:00:00

Machine learning models are increasingly being trained across multiple GPUs and servers. In this setting, data is transferred between GPUs using communication collectives such as AlltoAll and AllReduce, which can become a significant bottleneck in training large models. Thus, it is important to use efficient algorithms for collective communication. We develop TACCL, a tool that enables algorithm designers to guide a synthesizer into automatically generating algorithms for a given hardware configuration and communication collective. TACCL uses a novel communication sketch abstraction to get crucial information from the designer to significantly reduce the search space and guide the synthesizer towards better algorithms. TACCL also uses a novel encoding of the problem that allows it to scale beyond single-node topologies. We use TACCL to synthesize algorithms for three collectives and two hardware topologies: DGX-2 and NDv2. We demonstrate that the algorithms synthesized by TACCL outperform the Nvidia Collective Communication Library (NCCL) by up to 6.7x. We also show that TACCL can speed up end-to-end training of Transformer-XL and BERT models by 11%--2.3x for different batch sizes.
On Assessing The Safety of Reinforcement Learning algorithms Using Formal Methods
Authors: Paulina Stevia Nouwou Mindom, Amin Nikanjam, Foutse khomh, John Mullins
Date: 2021-11-08 00:00:00
Tasks: Autonomous Vehicles, Q-Learning, reinforcement-learning, Reinforcement Learning (RL)

The increasing adoption of Reinforcement Learning in safety-critical systems domains such as autonomous vehicles, health, and aviation raises the need for ensuring their safety. Existing safety mechanisms such as adversarial training, adversarial detection, and robust learning are not always adapted to all disturbances in which the agent is deployed. Those disturbances include moving adversaries whose behavior can be unpredictable by the agent, and as a matter of fact harmful to its learning. Ensuring the safety of critical systems also requires methods that give formal guarantees on the behaviour of the agent evolving in a perturbed environment. It is therefore necessary to propose new solutions adapted to the learning challenges faced by the agent. In this paper, first we generate adversarial agents that exhibit flaws in the agent's policy by presenting moving adversaries. Secondly, We use reward shaping and a modified Q-learning algorithm as defense mechanisms to improve the agent's policy when facing adversarial perturbations. Finally, probabilistic model checking is employed to evaluate the effectiveness of both mechanisms. We have conducted experiments on a discrete grid world with a single agent facing non-learning and learning adversaries. Our results show a diminution in the number of collisions between the agent and the adversaries. Probabilistic model checking provides lower and upper probabilistic bounds regarding the agent's safety in the adversarial environment.
Dueling RL: Reinforcement Learning with Trajectory Preferences
Authors: Aldo Pacchiano, Aadirupa Saha, Jonathan Lee
Date: 2021-11-08 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

We consider the problem of preference based reinforcement learning (PbRL), where, unlike traditional reinforcement learning, an agent receives feedback only in terms of a 1 bit (0/1) preference over a trajectory pair instead of absolute rewards for them. The success of the traditional RL framework crucially relies on the underlying agent-reward model, which, however, depends on how accurately a system designer can express an appropriate reward function and often a non-trivial task. The main novelty of our framework is the ability to learn from preference-based trajectory feedback that eliminates the need to hand-craft numeric reward models. This paper sets up a formal framework for the PbRL problem with non-markovian rewards, where the trajectory preferences are encoded by a generalized linear model of dimension $d$. Assuming the transition model is known, we then propose an algorithm with almost optimal regret guarantee of $\tilde {\mathcal{O}}\left( SH d \log (T / \delta) \sqrt{T} \right)$. We further, extend the above algorithm to the case of unknown transition dynamics, and provide an algorithm with near optimal regret guarantee $\widetilde{\mathcal{O}}((\sqrt{d} + H^2 + |\mathcal{S}|)\sqrt{dT} +\sqrt{|\mathcal{S}||\mathcal{A}|TH} )$. To the best of our knowledge, our work is one of the first to give tight regret guarantees for preference based RL problems with trajectory preferences.
Cold Brew: Distilling Graph Node Representations with Incomplete or Missing Neighborhoods
Authors: Wenqing Zheng, Edward W Huang, Nikhil Rao, Sumeet Katariya, Zhangyang Wang, Karthik Subbian
Date: 2021-11-08 00:00:00
Proceeding: ICLR 2022 4
Tasks: Node Classification

Graph Neural Networks (GNNs) have achieved state-of-the-art performance in node classification, regression, and recommendation tasks. GNNs work well when rich and high-quality connections are available. However, their effectiveness is often jeopardized in many real-world graphs in which node degrees have power-law distributions. The extreme case of this situation, where a node may have no neighbors, is called Strict Cold Start (SCS). SCS forces the prediction to rely completely on the node's own features. We propose Cold Brew, a teacher-student distillation approach to address the SCS and noisy-neighbor challenges for GNNs. We also introduce feature contribution ratio (FCR), a metric to quantify the behavior of inductive GNNs to solve SCS. We experimentally show that FCR disentangles the contributions of different graph data components and helps select the best architecture for SCS generalization. We further demonstrate the superior performance of Cold Brew on several public benchmark and proprietary e-commerce datasets, where many nodes have either very few or noisy connections. Our source code is available at https://github.com/amazon-research/gnn-tail-generalization.
Safe Data Collection for Offline and Online Policy Learning
Authors: Ruihao Zhu, Branislav Kveton
Date: 2021-11-08 00:00:00

Motivated by practical needs of experimentation and policy learning in online platforms, we study the problem of safe data collection. Specifically, our goal is to develop a logging policy that efficiently explores different actions to elicit information while achieving competitive reward with a baseline production policy. We first show that a common practice of mixing the production policy with randomized exploration, despite being safe, is sub-optimal in maximizing information gain. Then, we propose a safe optimal logging policy via a novel water-filling technique for the case when no side information about the actions' expected reward is available. We improve upon this design by considering side information and also extend our approaches to the linear contextual model to account for a large number of actions. Along the way, we analyze how our data logging policies impact errors in off(line)-policy learning and empirically validate the benefit of our design by conducting extensive numerical experiments with synthetic and MNIST datasets. To further demonstrate the generality of our approach, we also consider the safe online learning setting. By adaptively applying our techniques, we develop the Safe Phased-Elimination (SafePE) algorithm that can achieve optimal regret bound with only logarithmic number of policy updates.
Inferential SIR-GN: Scalable Graph Representation Learning
Authors: Janet Layne, Edoardo Serra
Date: 2021-11-08 00:00:00
Tasks: Graph Classification, Graph Representation Learning, Representation Learning

Graph representation learning methods generate numerical vector representations for the nodes in a network, thereby enabling their use in standard machine learning models. These methods aim to preserve relational information, such that nodes that are similar in the graph are found close to one another in the representation space. Similarity can be based largely on one of two notions: connectivity or structural role. In tasks where node structural role is important, connectivity based methods show poor performance. Recent work has begun to focus on scalability of learning methods to massive graphs of millions to billions of nodes and edges. Many unsupervised node representation learning algorithms are incapable of scaling to large graphs, and are unable to generate node representations for unseen nodes. In this work, we propose Inferential SIR-GN, a model which is pre-trained on random graphs, then computes node representations rapidly, including for very large networks. We demonstrate that the model is able to capture node's structural role information, and show excellent performance at node and graph classification tasks, on unseen networks. Additionally, we observe the scalability of Inferential SIR-GN is comparable to the fastest current approaches for massive graphs.
MassFormer: Tandem Mass Spectrum Prediction for Small Molecules using Graph Transformers
Authors: Adamo Young, Bo wang, Hannes Röst
Date: 2021-11-08 00:00:00
Tasks: Drug Discovery

Tandem mass spectra capture fragmentation patterns that provide key structural information about a molecule. Although mass spectrometry is applied in many areas, the vast majority of small molecules lack experimental reference spectra. For over seventy years, spectrum prediction has remained a key challenge in the field. Existing deep learning methods do not leverage global structure in the molecule, potentially resulting in difficulties when generalizing to new data. In this work we propose a new model, MassFormer, for accurately predicting tandem mass spectra. MassFormer uses a graph transformer architecture to model long-distance relationships between atoms in the molecule. The transformer module is initialized with parameters obtained through a chemical pre-training task, then fine-tuned on spectral data. MassFormer outperforms competing approaches for spectrum prediction on multiple datasets, and is able to recover prior knowledge about the effect of collision energy on the spectrum. By employing gradient-based attribution methods, we demonstrate that the model can identify relationships between fragment peaks. To further highlight MassFormer's utility, we show that it can match or exceed existing prediction-based methods on two spectrum identification tasks. We provide open-source implementations of our model and baseline approaches, with the goal of encouraging future research in this area.
Explaining Hyperparameter Optimization via Partial Dependence Plots
Authors: Julia Moosbauer, Julia Herbinger, Giuseppe Casalicchio, Marius Lindauer, Bernd Bischl
Date: 2021-11-08 00:00:00
Proceeding: NeurIPS 2021 12
Tasks: Bayesian Optimization, BIG-bench Machine Learning, Hyperparameter Optimization, Interpretable Machine Learning

Automated hyperparameter optimization (HPO) can support practitioners to obtain peak performance in machine learning models. However, there is often a lack of valuable insights into the effects of different hyperparameters on the final model performance. This lack of explainability makes it difficult to trust and understand the automated HPO process and its results. We suggest using interpretable machine learning (IML) to gain insights from the experimental data obtained during HPO with Bayesian optimization (BO). BO tends to focus on promising regions with potential high-performance configurations and thus induces a sampling bias. Hence, many IML techniques, such as the partial dependence plot (PDP), carry the risk of generating biased interpretations. By leveraging the posterior uncertainty of the BO surrogate model, we introduce a variant of the PDP with estimated confidence bands. We propose to partition the hyperparameter space to obtain more confident and reliable PDPs in relevant sub-regions. In an experimental study, we provide quantitative evidence for the increased quality of the PDPs within sub-regions.
Solution to the Non-Monotonicity and Crossing Problems in Quantile Regression
Authors: Resve A. Saleh, A. K. Md. Ehsanes Saleh
Date: 2021-11-08 00:00:00
Tasks: Econometrics, quantile regression, regression

This paper proposes a new method to address the long-standing problem of lack of monotonicity in estimation of the conditional and structural quantile function, also known as quantile crossing problem. Quantile regression is a very powerful tool in data science in general and econometrics in particular. Unfortunately, the crossing problem has been confounding researchers and practitioners alike for over 4 decades. Numerous attempts have been made to find a simple and general solution. This paper describes a unique and elegant solution to the problem based on a flexible check function that is easy to understand and implement in R and Python, while greatly reducing or even eliminating the crossing problem entirely. It will be very important in all areas where quantile regression is routinely used and may also find application in robust regression, especially in the context of machine learning. From this perspective, we also utilize the flexible check function to provide insights into the root causes of the crossing problem.
Approximating Fair Clustering with Cascaded Norm Objectives
Authors: Eden Chlamtáč, Yury Makarychev, Ali Vakilian
Date: 2021-11-08 00:00:00
Tasks: Clustering

We introduce the $(p,q)$-Fair Clustering problem. In this problem, we are given a set of points $P$ and a collection of different weight functions $W$. We would like to find a clustering which minimizes the $\ell_q$-norm of the vector over $W$ of the $\ell_p$-norms of the weighted distances of points in $P$ from the centers. This generalizes various clustering problems, including Socially Fair $k$-Median and $k$-Means, and is closely connected to other problems such as Densest $k$-Subgraph and Min $k$-Union. We utilize convex programming techniques to approximate the $(p,q)$-Fair Clustering problem for different values of $p$ and $q$. When $p\geq q$, we get an $O(k^{(p-q)/(2pq)})$, which nearly matches a $k^{\Omega((p-q)/(pq))}$ lower bound based on conjectured hardness of Min $k$-Union and other problems. When $q\geq p$, we get an approximation which is independent of the size of the input for bounded $p,q$, and also matches the recent $O((\log n/(\log\log n))^{1/p})$-approximation for $(p, \infty)$-Fair Clustering by Makarychev and Vakilian (COLT 2021).
Realizable Learning is All You Need
Authors: Max Hopkins, Daniel M. Kane, Shachar Lovett, Gaurav Mahajan
Date: 2021-11-08 00:00:00
Tasks: All, Learning Theory, PAC learning

The equivalence of realizable and agnostic learnability is a fundamental phenomenon in learning theory. With variants ranging from classical settings like PAC learning and regression to recent trends such as adversarially robust learning, it's surprising that we still lack a unified theory; traditional proofs of the equivalence tend to be disparate, and rely on strong model-specific assumptions like uniform convergence and sample compression. In this work, we give the first model-independent framework explaining the equivalence of realizable and agnostic learnability: a three-line blackbox reduction that simplifies, unifies, and extends our understanding across a wide variety of settings. This includes models with no known characterization of learnability such as learning with arbitrary distributional assumptions and more general loss functions, as well as a host of other popular settings such as robust learning, partial learning, fair learning, and the statistical query model. More generally, we argue that the equivalence of realizable and agnostic learning is actually a special case of a broader phenomenon we call property generalization: any desirable property of a learning algorithm (e.g. noise tolerance, privacy, stability) that can be satisfied over finite hypothesis classes extends (possibly in some variation) to any learnable hypothesis class.
A Survey on Green Deep Learning
Authors: Jingjing Xu, Wangchunshu Zhou, Zhiyi Fu, Hao Zhou, Lei LI
Date: 2021-11-08 00:00:00
Tasks: Deep Learning, Knowledge Distillation, Model Compression, Survey

In recent years, larger and deeper models are springing up and continuously pushing state-of-the-art (SOTA) results across various fields like natural language processing (NLP) and computer vision (CV). However, despite promising results, it needs to be noted that the computations required by SOTA models have been increased at an exponential rate. Massive computations not only have a surprisingly large carbon footprint but also have negative effects on research inclusiveness and deployment on real-world applications. Green deep learning is an increasingly hot research field that appeals to researchers to pay attention to energy usage and carbon emission during model training and inference. The target is to yield novel results with lightweight and efficient technologies. Many technologies can be used to achieve this goal, like model compression and knowledge distillation. This paper focuses on presenting a systematic review of the development of Green deep learning technologies. We classify these approaches into four categories: (1) compact networks, (2) energy-efficient training strategies, (3) energy-efficient inference approaches, and (4) efficient data usage. For each category, we discuss the progress that has been achieved and the unresolved challenges.
Gated Linear Model induced U-net for surrogate modeling and uncertainty quantification
Authors: Sai Krishna Mendu, Souvik Chakraborty
Date: 2021-11-08 00:00:00
Tasks: Image-to-Image Regression, Uncertainty Quantification

We propose a novel deep learning based surrogate model for solving high-dimensional uncertainty quantification and uncertainty propagation problems. The proposed deep learning architecture is developed by integrating the well-known U-net architecture with the Gaussian Gated Linear Network (GGLN) and referred to as the Gated Linear Network induced U-net or GLU-net. The proposed GLU-net treats the uncertainty propagation problem as an image to image regression and hence, is extremely data efficient. Additionally, it also provides estimates of the predictive uncertainty. The network architecture of GLU-net is less complex with 44\% fewer parameters than the contemporary works. We illustrate the performance of the proposed GLU-net in solving the Darcy flow problem under uncertainty under the sparse data scenario. We consider the stochastic input dimensionality to be up to 4225. Benchmark results are generated using the vanilla Monte Carlo simulation. We observe the proposed GLU-net to be accurate and extremely efficient even when no information about the structure of the inputs is provided to the network. Case studies are performed by varying the training sample size and stochastic input dimensionality to illustrate the robustness of the proposed approach.
Speaker Generation
Authors: Daisy Stanton, Matt Shannon, Soroosh Mariooryad, RJ Skerry-Ryan, Eric Battenberg, Tom Bagby, David Kao
Date: 2021-11-07 00:00:00
Tasks: text-to-speech, Text to Speech, Transfer Learning

This work explores the task of synthesizing speech in nonexistent human-sounding voices. We call this task "speaker generation", and present TacoSpawn, a system that performs competitively at this task. TacoSpawn is a recurrent attention-based text-to-speech model that learns a distribution over a speaker embedding space, which enables sampling of novel and diverse speakers. Our method is easy to implement, and does not require transfer learning from speaker ID systems. We present objective and subjective metrics for evaluating performance on this task, and demonstrate that our proposed objective metrics correlate with human perception of speaker similarity. Audio samples are available on our demo page.