pwc-archive/papers-with-abstracts huggingface dataset:
Chart Auto-Encoders for Manifold Structured Data
Authors: Stefan Schonsheck, Jie Chen, Rongjie Lai
Date: 2019-12-20 00:00:00
Tasks: Representation Learning

Deep generative models have made tremendous advances in image and signal representation learning and generation. These models employ the full Euclidean space or a bounded subset as the latent space, whose flat geometry, however, is often too simplistic to meaningfully reflect the manifold structure of the data. In this work, we advocate the use of a multi-chart latent space for better data representation. Inspired by differential geometry, we propose a \textbf{Chart Auto-Encoder (CAE)} and prove a universal approximation theorem on its representation capability. We show that the training data size and the network size scale exponentially in approximation error with an exponent depending on the intrinsic dimension of the data manifold. CAE admits desirable manifold properties that auto-encoders with a flat latent space fail to obey, predominantly proximity of data. We conduct extensive experimentation with synthetic and real-life examples to demonstrate that CAE provides reconstruction with high fidelity, preserves proximity in the latent space, and generates new data remaining near the manifold. These experiments show that CAE is advantageous over existing auto-encoders and variants by preserving the topology of the data manifold as well as its geometry.
Landscape Connectivity and Dropout Stability of SGD Solutions for Over-parameterized Neural Networks
Authors: Alexander Shevchenko, Marco Mondelli
Date: 2019-12-20 00:00:00
Proceeding: ICML 2020 1

The optimization of multilayer neural networks typically leads to a solution with zero training error, yet the landscape can exhibit spurious local minima and the minima can be disconnected. In this paper, we shed light on this phenomenon: we show that the combination of stochastic gradient descent (SGD) and over-parameterization makes the landscape of multilayer neural networks approximately connected and thus more favorable to optimization. More specifically, we prove that SGD solutions are connected via a piecewise linear path, and the increase in loss along this path vanishes as the number of neurons grows large. This result is a consequence of the fact that the parameters found by SGD are increasingly dropout stable as the network becomes wider. We show that, if we remove part of the neurons (and suitably rescale the remaining ones), the change in loss is independent of the total number of neurons, and it depends only on how many neurons are left. Our results exhibit a mild dependence on the input dimension: they are dimension-free for two-layer networks and depend linearly on the dimension for multilayer networks. We validate our theoretical findings with numerical experiments for different architectures and classification tasks.
TentacleNet: A Pseudo-Ensemble Template for Accurate Binary Convolutional Neural Networks
Authors: Luca Mocerino, Andrea Calimera
Date: 2019-12-20 00:00:00
Tasks: Binarization, Ensemble Learning, Learning Theory

Binarization is an attractive strategy for implementing lightweight Deep Convolutional Neural Networks (CNNs). Despite the unquestionable savings offered, memory footprint above all, it may induce an excessive accuracy loss that prevents a widespread use. This work elaborates on this aspect introducing TentacleNet, a new template designed to improve the predictive performance of binarized CNNs via parallelization. Inspired by the ensemble learning theory, it consists of a compact topology that is end-to-end trainable and organized to minimize memory utilization. Experimental results collected over three realistic benchmarks show TentacleNet fills the gap left by classical binary models, ensuring substantial memory savings w.r.t. state-of-the-art binary ensemble methods.
Optimizing Collision Avoidance in Dense Airspace using Deep Reinforcement Learning
Authors: Sheng Li, Maxim Egorov, Mykel Kochenderfer
Date: 2019-12-20 00:00:00
Tasks: Collision Avoidance, Deep Reinforcement Learning, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

New methodologies will be needed to ensure the airspace remains safe and efficient as traffic densities rise to accommodate new unmanned operations. This paper explores how unmanned free-flight traffic may operate in dense airspace. We develop and analyze autonomous collision avoidance systems for aircraft operating in dense airspace where traditional collision avoidance systems fail. We propose a metric for quantifying the decision burden on a collision avoidance system as well as a metric for measuring the impact of the collision avoidance system on airspace. We use deep reinforcement learning to compute corrections for an existing collision avoidance approach to account for dense airspace. The results show that a corrected collision avoidance system can operate more efficiently than traditional methods in dense airspace while maintaining high levels of safety.
Black Box Recursive Translations for Molecular Optimization
Authors: Farhan Damani, Vishnu Sresht, Stephen Ra
Date: 2019-12-21 00:00:00
Tasks: Drug Discovery, Molecular Graph Generation, Translation

Machine learning algorithms for generating molecular structures offer a promising new approach to drug discovery. We cast molecular optimization as a translation problem, where the goal is to map an input compound to a target compound with improved biochemical properties. Remarkably, we observe that when generated molecules are iteratively fed back into the translator, molecular compound attributes improve with each step. We show that this finding is invariant to the choice of translation model, making this a "black box" algorithm. We call this method Black Box Recursive Translation (BBRT), a new inference method for molecular property optimization. This simple, powerful technique operates strictly on the inputs and outputs of any translation model. We obtain new state-of-the-art results for molecular property optimization tasks using our simple drop-in replacement with well-known sequence and graph-based models. Our method provides a significant boost in performance relative to its non-recursive peers with just a simple "for" loop. Further, BBRT is highly interpretable, allowing users to map the evolution of newly discovered compounds from known starting points.
Regularized Operating Envelope with Interpretability and Implementability Constraints
Authors: Qiyao Wang, Hai-Yan Wang, Chetan Gupta, Susumu Serita
Date: 2019-12-21 00:00:00

Operating envelope is an important concept in industrial operations. Accurate identification for operating envelope can be extremely beneficial to stakeholders as it provides a set of operational parameters that optimizes some key performance indicators (KPI) such as product quality, operational safety, equipment efficiency, environmental impact, etc. Given the importance, data-driven approaches for computing the operating envelope are gaining popularity. These approaches typically use classifiers such as support vector machines, to set the operating envelope by learning the boundary in the operational parameter spaces between the manually assigned `large KPI' and `small KPI' groups. One challenge to these approaches is that the assignment to these groups is often ad-hoc and hence arbitrary. However, a bigger challenge with these approaches is that they don't take into account two key features that are needed to operationalize operating envelopes: (i) interpretability of the envelope by the operator and (ii) implementability of the envelope from a practical standpoint. In this work, we propose a new definition for operating envelope which directly targets the expected magnitude of KPI (i.e., no need to arbitrarily bin the data instances into groups) and accounts for the interpretability and the implementability. We then propose a regularized `GA + penalty' algorithm that outputs an envelope where the user can tradeoff between bias and variance. The validity of our proposed algorithm is demonstrated by two sets of simulation studies and an application to a real-world challenge in the mining processes of a flotation plant.
Quantile Propagation for Wasserstein-Approximate Gaussian Processes
Authors: Rui Zhang, Christian J. Walder, Edwin V. Bonilla, Marian-Andrei Rizoiu, Lexing Xie
Date: 2019-12-21 00:00:00
Proceeding: NeurIPS 2020 12
Tasks: Bayesian Inference, Gaussian Processes

Approximate inference techniques are the cornerstone of probabilistic methods based on Gaussian process priors. Despite this, most work approximately optimizes standard divergence measures such as the Kullback-Leibler (KL) divergence, which lack the basic desiderata for the task at hand, while chiefly offering merely technical convenience. We develop a new approximate inference method for Gaussian process models which overcomes the technical challenges arising from abandoning these convenient divergences. Our method---dubbed Quantile Propagation (QP)---is similar to expectation propagation (EP) but minimizes the $L_2$ Wasserstein distance (WD) instead of the KL divergence. The WD exhibits all the required properties of a distance metric, while respecting the geometry of the underlying sample space. We show that QP matches quantile functions rather than moments as in EP and has the same mean update but a smaller variance update than EP, thereby alleviating EP's tendency to over-estimate posterior variances. Crucially, despite the significant complexity of dealing with the WD, QP has the same favorable locality property as EP, and thereby admits an efficient algorithm. Experiments on classification and Poisson regression show that QP outperforms both EP and variational Bayes.
Graph Message Passing with Cross-location Attentions for Long-term ILI Prediction
Authors: Songgaojun Deng, Shusen Wang, Huzefa Rangwala, Lijing Wang, Yue Ning
Date: 2019-12-21 00:00:00
Tasks: CoLA, Graph Neural Network, Time Series, Time Series Analysis

Forecasting influenza-like illness (ILI) is of prime importance to epidemiologists and health-care providers. Early prediction of epidemic outbreaks plays a pivotal role in disease intervention and control. Most existing work has either limited long-term prediction performance or lacks a comprehensive ability to capture spatio-temporal dependencies in data. Accurate and early disease forecasting models would markedly improve both epidemic prevention and managing the onset of an epidemic. In this paper, we design a cross-location attention based graph neural network (Cola-GNN) for learning time series embeddings and location aware attentions. We propose a graph message passing framework to combine learned feature embeddings and an attention matrix to model disease propagation over time. We compare the proposed method with state-of-the-art statistical approaches and deep learning models on real-world epidemic-related datasets from United States and Japan. The proposed method shows strong predictive performance and leads to interpretable results for long-term epidemic predictions.
How Robust Are Graph Neural Networks to Structural Noise?
Authors: James Fox, Sivasankaran Rajamanickam
Date: 2019-12-21 00:00:00

Graph neural networks (GNNs) are an emerging model for learning graph embeddings and making predictions on graph structured data. However, robustness of graph neural networks is not yet well-understood. In this work, we focus on node structural identity predictions, where a representative GNN model is able to achieve near-perfect accuracy. We also show that the same GNN model is not robust to addition of structural noise, through a controlled dataset and set of experiments. Finally, we show that under the right conditions, graph-augmented training is capable of significantly improving robustness to structural noise.
Latent Variables on Spheres for Autoencoders in High Dimensions
Authors: Deli Zhao, Jiapeng Zhu, Bo Zhang
Date: 2019-12-21 00:00:00
Tasks: Vocal Bursts Intensity Prediction

Variational Auto-Encoder (VAE) has been widely applied as a fundamental generative model in machine learning. For complex samples like imagery objects or scenes, however, VAE suffers from the dimensional dilemma between reconstruction precision that needs high-dimensional latent codes and probabilistic inference that favors a low-dimensional latent space. By virtue of high-dimensional geometry, we propose a very simple algorithm, called Spherical Auto-Encoder (SAE), completely different from existing VAEs to address the issue. SAE is in essence the vanilla autoencoder with spherical normalization on the latent space. We analyze the unique characteristics of random variables on spheres in high dimensions and argue that random variables on spheres are agnostic to various prior distributions and data modes when the dimension is sufficiently high. Therefore, SAE can harness a high-dimensional latent space to improve the inference precision of latent codes while maintain the property of stochastic sampling from priors. The experiments on sampling and inference validate our theoretical analysis and the superiority of SAE.
Evaluating the Effectiveness of Margin Parameter when Learning Knowledge Embedding Representation for Domain-specific Multi-relational Categorized Data
Authors: Matthew Wai Heng Chung, Hegler Tissot
Date: 2019-12-21 00:00:00
Tasks: General Classification, Link Prediction

Learning knowledge representation is an increasingly important technology that supports a variety of machine learning related applications. However, the choice of hyperparameters is seldom justified and usually relies on exhaustive search. Understanding the effect of hyperparameter combinations on embedding quality is crucial to avoid the inefficient process and enhance practicality of vector representation methods. We evaluate the effects of distinct values for the margin parameter focused on translational embedding representation models for multi-relational categorized data. We assess the margin influence regarding the quality of embedding models by contrasting traditional link prediction task accuracy against a classification task. The findings provide evidence that lower values of margin are not rigorous enough to help with the learning process, whereas larger values produce much noise pushing the entities beyond to the surface of the hyperspace, thus requiring constant regularization. Finally, the correlation between link prediction and classification accuracy shows traditional validation protocol for embedding models is a weak metric to represent the quality of embedding representation.
There and Back Again: Unraveling the Variational Auto-Encoder
Authors: Graham Fyffe
Date: 2019-12-21 00:00:00
Tasks: Decoder

We prove that the evidence lower bound (ELBO) employed by variational auto-encoders (VAEs) admits non-trivial solutions having constant posterior variances under certain mild conditions, removing the need to learn variances in the encoder. The proof follows from an unexpected journey through an array of topics: the closed form optimal decoder for Gaussian VAEs, a proof that the decoder is always smooth, a proof that the ELBO at its stationary points is equal to the exact log evidence, and the posterior variance is merely part of a stochastic estimator of the decoder Hessian. The penalty incurred from using a constant posterior variance is small under mild conditions, and otherwise discourages large variations in the decoder Hessian. From here we derive a simplified formulation of the ELBO as an expectation over a batch, which we call the Batch Information Lower Bound (BILBO). Despite the use of Gaussians, our analysis is broadly applicable -- it extends to any likelihood function that induces a Riemannian metric. Regarding learned likelihoods, we show that the ELBO is optimal in the limit as the likelihood variances approach zero, where it is equivalent to the change of variables formulation employed in normalizing flow networks. Standard optimization procedures are unstable in this limit, so we propose a bounded Gaussian likelihood that is invariant to the scale of the data using a measure of the aggregate information in a batch, which we call Bounded Aggregate Information Sampling (BAGGINS). Combining the two formulations, we construct VAE networks with only half the outputs of ordinary VAEs (no learned variances), yielding improved ELBO scores and scale invariance in experiments. As we perform our analyses irrespective of any particular network architecture, our reformulations may apply to any VAE implementation.
Exploring TD error as a heuristic for $σ$ selection in Q($σ$, $λ$)
Authors: Abhishek Nan
Date: 2019-12-21 00:00:00

In the landscape of TD algorithms, the Q($\sigma$, $\lambda$) algorithm is an algorithm with the ability to perform a multistep backup in an online manner while also successfully unifying the concepts of sampling with using the expectation across all actions for a state. $\sigma \in [0, 1]$ indicates the extent to which sampling is used. Selecting the value of {\sigma} can be based on characteristics of the current state rather than having a constant value or being time based. This report explores the viability of such a TD-error based scheme.
Deep Automodulators
Authors: Ari Heljakka, Yuxin Hou, Juho Kannala, Arno Solin
Date: 2019-12-21 00:00:00
Proceeding: NeurIPS 2020 12
Tasks: Decoder, Disentanglement

We introduce a new category of generative autoencoders called automodulators. These networks can faithfully reproduce individual real-world input images like regular autoencoders, but also generate a fused sample from an arbitrary combination of several such images, allowing instantaneous 'style-mixing' and other new applications. An automodulator decouples the data flow of decoder operations from statistical properties thereof and uses the latent vector to modulate the former by the latter, with a principled approach for mutual disentanglement of decoder layers. Prior work has explored similar decoder architecture with GANs, but their focus has been on random sampling. A corresponding autoencoder could operate on real input images. For the first time, we show how to train such a general-purpose model with sharp outputs in high resolution, using novel training techniques, demonstrated on four image data sets. Besides style-mixing, we show state-of-the-art results in autoencoder comparison, and visual image quality nearly indistinguishable from state-of-the-art GANs. We expect the automodulator variants to become a useful building block for image applications and other data domains.
Online Reinforcement Learning of Optimal Threshold Policies for Markov Decision Processes
Authors: Arghyadip Roy, Vivek Borkar, Abhay Karandikar, Prasanna Chaporkar
Date: 2019-12-21 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

To overcome the curses of dimensionality and modeling of Dynamic Programming (DP) methods to solve Markov Decision Process (MDP) problems, Reinforcement Learning (RL) methods are adopted in practice. Contrary to traditional RL algorithms which do not consider the structural properties of the optimal policy, we propose a structure-aware learning algorithm to exploit the ordered multi-threshold structure of the optimal policy, if any. We prove the asymptotic convergence of the proposed algorithm to the optimal policy. Due to the reduction in the policy space, the proposed algorithm provides remarkable improvements in storage and computational complexities over classical RL algorithms. Simulation results establish that the proposed algorithm converges faster than other RL algorithms.
Can Agents Learn by Analogy? An Inferable Model for PAC Reinforcement Learning
Authors: Yanchao Sun, Furong Huang
Date: 2019-12-21 00:00:00
Tasks: Model-based Reinforcement Learning, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Model-based reinforcement learning algorithms make decisions by building and utilizing a model of the environment. However, none of the existing algorithms attempts to infer the dynamics of any state-action pair from known state-action pairs before meeting it for sufficient times. We propose a new model-based method called Greedy Inference Model (GIM) that infers the unknown dynamics from known dynamics based on the internal spectral properties of the environment. In other words, GIM can "learn by analogy". We further introduce a new exploration strategy which ensures that the agent rapidly and evenly visits unknown state-action pairs. GIM is much more computationally efficient than state-of-the-art model-based algorithms, as the number of dynamic programming operations is independent of the environment size. Lower sample complexity could also be achieved under mild conditions compared against methods without inferring. Experimental results demonstrate the effectiveness and efficiency of GIM in a variety of real-world tasks.
Bandit Multiclass Linear Classification for the Group Linear Separable Case
Authors: Jittat Fakcharoenphol, Chayutpong Prompak
Date: 2019-12-21 00:00:00
Tasks: Classification, General Classification

We consider the online multiclass linear classification under the bandit feedback setting. Beygelzimer, P\'{a}l, Sz\"{o}r\'{e}nyi, Thiruvenkatachari, Wei, and Zhang [ICML'19] considered two notions of linear separability, weak and strong linear separability. When examples are strongly linearly separable with margin $\gamma$, they presented an algorithm based on Multiclass Perceptron with mistake bound $O(K/\gamma^2)$, where $K$ is the number of classes. They employed rational kernel to deal with examples under the weakly linearly separable condition, and obtained the mistake bound of $\min(K\cdot 2^{\tilde{O}(K\log^2(1/\gamma))},K\cdot 2^{\tilde{O}(\sqrt{1/\gamma}\log K)})$. In this paper, we refine the notion of weak linear separability to support the notion of class grouping, called group weak linear separable condition. This situation may arise from the fact that class structures contain inherent grouping. We show that under this condition, we can also use the rational kernel and obtain the mistake bound of $K\cdot 2^{\tilde{O}(\sqrt{1/\gamma}\log L)})$, where $L\leq K$ represents the number of groups.
Deep Learning via Dynamical Systems: An Approximation Perspective
Authors: Qianxiao Li, Ting Lin, Zuowei Shen
Date: 2019-12-22 00:00:00
Tasks: Deep Learning

We build on the dynamical systems approach to deep learning, where deep residual networks are idealized as continuous-time dynamical systems, from the approximation perspective. In particular, we establish general sufficient conditions for universal approximation using continuous-time deep residual networks, which can also be understood as approximation theories in $L^p$ using flow maps of dynamical systems. In specific cases, rates of approximation in terms of the time horizon are also established. Overall, these results reveal that composition function approximation through flow maps present a new paradigm in approximation theory and contributes to building a useful mathematical framework to investigate deep learning.