pwc-archive/papers-with-abstracts huggingface dataset:
Causality-based Counterfactual Explanation for Classification Models
Authors: Tri Dung Duong, Qian Li, Guandong Xu
Date: 2021-05-03 00:00:00
Tasks: Classification, counterfactual, Counterfactual Explanation, General Classification, Interpretable Machine Learning

Counterfactual explanation is one branch of interpretable machine learning that produces a perturbation sample to change the model's original decision. The generated samples can act as a recommendation for end-users to achieve their desired outputs. Most of the current counterfactual explanation approaches are the gradient-based method, which can only optimize the differentiable loss functions with continuous variables. Accordingly, the gradient-free methods are proposed to handle the categorical variables, which however have several major limitations: 1) causal relationships among features are typically ignored when generating the counterfactuals, possibly resulting in impractical guidelines for decision-makers; 2) the counterfactual explanation algorithm requires a great deal of effort into parameter tuning for dertermining the optimal weight for each loss functions which must be conducted repeatedly for different datasets and settings. In this work, to address the above limitations, we propose a prototype-based counterfactual explanation framework (ProCE). ProCE is capable of preserving the causal relationship underlying the features of the counterfactual data. In addition, we design a novel gradient-free optimization based on the multi-objective genetic algorithm that generates the counterfactual explanations for the mixed-type of continuous and categorical features. Numerical experiments demonstrate that our method compares favorably with state-of-the-art methods and therefore is applicable to existing prediction models. All the source codes and data are available at \url{https://github.com/tridungduong16/multiobj-scm-cf}.
Action Candidate Based Clipped Double Q-learning for Discrete and Continuous Action Tasks
Authors: Haobo Jiang, Jin Xie, Jian Yang
Date: 2021-05-03 00:00:00
Tasks: Q-Learning

Double Q-learning is a popular reinforcement learning algorithm in Markov decision process (MDP) problems. Clipped Double Q-learning, as an effective variant of Double Q-learning, employs the clipped double estimator to approximate the maximum expected action value. Due to the underestimation bias of the clipped double estimator, performance of clipped Double Q-learning may be degraded in some stochastic environments. In this paper, in order to reduce the underestimation bias, we propose an action candidate based clipped double estimator for Double Q-learning. Specifically, we first select a set of elite action candidates with the high action values from one set of estimators. Then, among these candidates, we choose the highest valued action from the other set of estimators. Finally, we use the maximum value in the second set of estimators to clip the action value of the chosen action in the first set of estimators and the clipped value is used for approximating the maximum expected action value. Theoretically, the underestimation bias in our clipped Double Q-learning decays monotonically as the number of the action candidates decreases. Moreover, the number of action candidates controls the trade-off between the overestimation and underestimation biases. In addition, we also extend our clipped Double Q-learning to continuous action tasks via approximating the elite continuous action candidates. We empirically verify that our algorithm can more accurately estimate the maximum expected action value on some toy environments and yield good performance on several benchmark problems.
RetCL: A Selection-based Approach for Retrosynthesis via Contrastive Learning
Authors: Hankook Lee, Sungsoo Ahn, Seung-Woo Seo, You Young Song, Eunho Yang, Sung-Ju Hwang, Jinwoo Shin
Date: 2021-05-03 00:00:00
Tasks: Contrastive Learning, Retrosynthesis

Retrosynthesis, of which the goal is to find a set of reactants for synthesizing a target product, is an emerging research area of deep learning. While the existing approaches have shown promising results, they currently lack the ability to consider availability (e.g., stability or purchasability) of the reactants or generalize to unseen reaction templates (i.e., chemical reaction rules). In this paper, we propose a new approach that mitigates the issues by reformulating retrosynthesis into a selection problem of reactants from a candidate set of commercially available molecules. To this end, we design an efficient reactant selection framework, named RetCL (retrosynthesis via contrastive learning), for enumerating all of the candidate molecules based on selection scores computed by graph neural networks. For learning the score functions, we also propose a novel contrastive training scheme with hard negative mining. Extensive experiments demonstrate the benefits of the proposed selection-based approach. For example, when all 671k reactants in the USPTO {database} are given as candidates, our RetCL achieves top-1 exact match accuracy of $71.3\%$ for the USPTO-50k benchmark, while a recent transformer-based approach achieves $59.6\%$. We also demonstrate that RetCL generalizes well to unseen templates in various settings in contrast to template-based approaches.
Emotional Contagion-Aware Deep Reinforcement Learning for Antagonistic Crowd Simulation
Authors: Pei Lv, Qingqing Yu, Boya Xu, Chaochao Li, Bing Zhou, Mingliang Xu
Date: 2021-04-29 00:00:00
Tasks: Decision Making, Deep Reinforcement Learning, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

The antagonistic behavior in the crowd usually exacerbates the seriousness of the situation in sudden riots, where the antagonistic emotional contagion and behavioral decision making play very important roles. However, the complex mechanism of antagonistic emotion influencing decision making, especially in the environment of sudden confrontation, has not yet been explored very clearly. In this paper, we propose an Emotional contagion-aware Deep reinforcement learning model for Antagonistic Crowd Simulation (ACSED). Firstly, we build a group emotional contagion module based on the improved Susceptible Infected Susceptible (SIS) infection disease model, and estimate the emotional state of the group at each time step during the simulation. Then, the tendency of crowd antagonistic action is estimated based on Deep Q Network (DQN), where the agent learns the action autonomously, and leverages the mean field theory to quickly calculate the influence of other surrounding individuals on the central one. Finally, the rationality of the predicted actions by DQN is further analyzed in combination with group emotion, and the final action of the agent is determined. The proposed method in this paper is verified through several experiments with different settings. The results prove that the antagonistic emotion has a vital impact on the group combat, and positive emotional states are more conducive to combat. Moreover, by comparing the simulation results with real scenes, the feasibility of our method is further confirmed, which can provide good reference to formulate battle plans and improve the win rate of righteous groups in a variety of situations.
On the Pareto Front of Physics-Informed Neural Networks
Authors: Franz M. Rohrhofer, Stefan Posch, Bernhard C. Geiger
Date: 2021-05-03 00:00:00

Recently a new type of deep learning method has emerged, called physics-informed neural networks. Despite their success in solving problems that are governed by partial differential equations, physics-informed neural networks are often difficult to train. Frequently reported convergence issues are still poorly understood and complicate the inference of correct system dynamics. In this paper, we shed light on the training process of physics-informed neural networks. By trading between data- and physics-based constraints in the network training, we study the Pareto front in multi-objective optimization problems. We use the diffusion equation and Navier-Stokes equations in various test environments to analyze the effects of system parameters on the shape of the Pareto front. Additionally, we assess the effectiveness of state-of-the-art adaptive activation functions and adaptive loss weighting methods. Our results demonstrate the prominent role of system parameters in the multi-objective optimization and contribute to understanding convergence properties of physics-informed neural networks.
Causal Discovery of Flight Service Process Based on Event Sequence
Authors: Zhiwei Xing, Lin Zhang, Huan Xia, Qian Luo, Zhao-xin Chen
Date: 2021-04-28 00:00:00
Tasks: Causal Discovery

The development of the civil aviation industry has continuously increased the requirements for the efficiency of airport ground support services. In the existing ground support research, there has not yet been a process model that directly obtains support from the ground support log to study the causal relationship between service nodes and flight delays. Most ground support studies mainly use machine learning methods to predict flight delays, and the flight support model they are based on is an ideal model. The study did not conduct an in-depth study of the causal mechanism behind the ground support link and did not reveal the true cause of flight delays. Therefore, there is a certain deviation in the prediction of flight delays by machine learning, and there is a certain deviation between the ideal model based on the research and the actual service process. Therefore, it is of practical significance to obtain the process model from the guarantee log and analyze its causality. However, the existing process causal factor discovery methods only do certain research when the assumption of causal sufficiency is established and does not consider the existence of latent variables. Therefore, this article proposes a framework to realize the discovery of process causal factors without assuming causal sufficiency. The optimized fuzzy mining process model is used as the service benchmark model, and the local causal discovery algorithm is used to discover the causal factors. Under this framework, this paper proposes a new Markov blanket discovery algorithm that does not assume causal sufficiency to discover causal factors and uses benchmark data sets for testing. Finally, the actual flight service data is used.
Convergence Analysis and System Design for Federated Learning over Wireless Networks
Authors: Shuo Wan, Jiaxun Lu, Pingyi Fan, Yunfeng Shao, Chenghui Peng, Khaled B. Letaief
Date: 2021-04-30 00:00:00
Tasks: Federated Learning, Scheduling

Federated learning (FL) has recently emerged as an important and promising learning scheme in IoT, enabling devices to jointly learn a model without sharing their raw data sets. However, as the training data in FL is not collected and stored centrally, FL training requires frequent model exchange, which is largely affected by the wireless communication network. Therein, limited bandwidth and random package loss restrict interactions in training. Meanwhile, the insufficient message synchronization among distributed clients could also affect FL convergence. In this paper, we analyze the convergence rate of FL training considering the joint impact of communication network and training settings. Further by considering the training costs in terms of time and power, the optimal scheduling problems for communication networks are formulated. The developed theoretical results can be used to assist the system parameter selections and explain the principle of how the wireless communication system could influence the distributed training process and network scheduling.
How Bayesian Should Bayesian Optimisation Be?
Authors: George De Ath, Richard Everson, Jonathan Fieldsend
Date: 2021-05-03 00:00:00
Tasks: Bayesian Optimisation, Gaussian Processes

Bayesian optimisation (BO) uses probabilistic surrogate models - usually Gaussian processes (GPs) - for the optimisation of expensive black-box functions. At each BO iteration, the GP hyperparameters are fit to previously-evaluated data by maximising the marginal likelihood. However, this fails to account for uncertainty in the hyperparameters themselves, leading to overconfident model predictions. This uncertainty can be accounted for by taking the Bayesian approach of marginalising out the model hyperparameters. We investigate whether a fully-Bayesian treatment of the Gaussian process hyperparameters in BO (FBBO) leads to improved optimisation performance. Since an analytic approach is intractable, we compare FBBO using three approximate inference schemes to the maximum likelihood approach, using the Expected Improvement (EI) and Upper Confidence Bound (UCB) acquisition functions paired with ARD and isotropic Matern kernels, across 15 well-known benchmark problems for 4 observational noise settings. FBBO using EI with an ARD kernel leads to the best performance in the noise-free setting, with much less difference between combinations of BO components when the noise is increased. FBBO leads to over-exploration with UCB, but is not detrimental with EI. Therefore, we recommend that FBBO using EI with an ARD kernel as the default choice for BO.
Fully Learnable Deep Wavelet Transform for Unsupervised Monitoring of High-Frequency Time Series
Authors: Gabriel Michau, Gaetan Frusque, Olga Fink
Date: 2021-05-03 00:00:00
Tasks: Deep Learning, Denoising, Time Series, Time Series Analysis

High-Frequency (HF) signals are ubiquitous in the industrial world and are of great use for monitoring of industrial assets. Most deep learning tools are designed for inputs of fixed and/or very limited size and many successful applications of deep learning to the industrial context use as inputs extracted features, which is a manually and often arduously obtained compact representation of the original signal. In this paper, we propose a fully unsupervised deep learning framework that is able to extract a meaningful and sparse representation of raw HF signals. We embed in our architecture important properties of the fast discrete wavelet transformation (FDWT) such as (1) the cascade algorithm, (2) the conjugate quadrature filter property that links together the wavelet, the scaling and transposed filter functions, and (3) the coefficient denoising. Using deep learning, we make this architecture fully learnable: both the wavelet bases and the wavelet coefficient denoising are learnable. To achieve this objective, we propose a new activation function that performs a learnable hard-thresholding of the wavelet coefficients. With our framework, the denoising FDWT becomes a fully learnable unsupervised tool that does neither require any type of pre- nor post-processing, nor any prior knowledge on wavelet transform. We demonstrate the benefits of embedding all these properties on three machine-learning tasks performed on open source sound datasets. We perform an ablation study of the impact of each property on the performance of the architecture, achieve results well above baseline and outperform other state-of-the-art methods.
Hyperspherically Regularized Networks for Self-Supervision
Authors: Aiden Durrant, Georgios Leontidis
Date: 2021-04-29 00:00:00
Tasks: Diversity, Self-Supervised Learning

Bootstrap Your Own Latent (BYOL) introduced an approach to self-supervised learning avoiding the contrastive paradigm and subsequently removing the computational burden of negative sampling associated with such methods. However, we empirically find that the image representations produced under the BYOL's self-distillation paradigm are poorly distributed in representation space compared to contrastive methods. This work empirically demonstrates that feature diversity enforced by contrastive losses is beneficial to image representation uniformity when employed in BYOL, and as such, provides greater inter-class representation separability. Additionally, we explore and advocate the use of regularization methods, specifically the layer-wise minimization of hyperspherical energy (i.e. maximization of entropy) of network weights to encourage representation uniformity. We show that directly optimizing a measure of uniformity alongside the standard loss, or regularizing the networks of the BYOL architecture to minimize the hyperspherical energy of neurons can produce more uniformly distributed and therefore better performing representations for downstream tasks.
LFI-CAM: Learning Feature Importance for Better Visual Explanation
Authors: Kwang Hee Lee, Chaewon Park, Junghyun Oh, Nojun Kwak
Date: 2021-05-03 00:00:00
Proceeding: ICCV 2021 10
Tasks: Classification, Decision Making, Feature Importance, General Classification, image-classification, Image Classification

Class Activation Mapping (CAM) is a powerful technique used to understand the decision making of Convolutional Neural Network (CNN) in computer vision. Recently, there have been attempts not only to generate better visual explanations, but also to improve classification performance using visual explanations. However, the previous works still have their own drawbacks. In this paper, we propose a novel architecture, LFI-CAM, which is trainable for image classification and visual explanation in an end-to-end manner. LFI-CAM generates an attention map for visual explanation during forward propagation, at the same time, leverages the attention map to improve the classification performance through the attention mechanism. Our Feature Importance Network (FIN) focuses on learning the feature importance instead of directly learning the attention map to obtain a more reliable and consistent attention map. We confirmed that LFI-CAM model is optimized not only by learning the feature importance but also by enhancing the backbone feature representation to focus more on important features of the input image. Experimental results show that LFI-CAM outperforms the baseline models's accuracy on the classification tasks as well as significantly improves on the previous works in terms of attention map quality and stability over different hyper-parameters.
UniGNN: a Unified Framework for Graph and Hypergraph Neural Networks
Authors: Jing Huang, Jie Yang
Date: 2021-05-03 00:00:00
Tasks: Graph Representation Learning, Representation Learning

Hypergraph, an expressive structure with flexibility to model the higher-order correlations among entities, has recently attracted increasing attention from various research domains. Despite the success of Graph Neural Networks (GNNs) for graph representation learning, how to adapt the powerful GNN-variants directly into hypergraphs remains a challenging problem. In this paper, we propose UniGNN, a unified framework for interpreting the message passing process in graph and hypergraph neural networks, which can generalize general GNN models into hypergraphs. In this framework, meticulously-designed architectures aiming to deepen GNNs can also be incorporated into hypergraphs with the least effort. Extensive experiments have been conducted to demonstrate the effectiveness of UniGNN on multiple real-world datasets, which outperform the state-of-the-art approaches with a large margin. Especially for the DBLP dataset, we increase the accuracy from 77.4\% to 88.8\% in the semi-supervised hypernode classification task. We further prove that the proposed message-passing based UniGNN models are at most as powerful as the 1-dimensional Generalized Weisfeiler-Leman (1-GWL) algorithm in terms of distinguishing non-isomorphic hypergraphs. Our code is available at \url{https://github.com/OneForward/UniGNN}.
Hierarchical Reinforcement Learning for Air-to-Air Combat
Authors: Adrian P. Pope, Jaime S. Ide, Daria Micovic, Henry Diaz, David Rosenbluth, Lee Ritholtz, Jason C. Twedt, Thayne T. Walker, Kevin Alcedo, Daniel Javorsek
Date: 2021-05-03 00:00:00
Tasks: Hierarchical Reinforcement Learning, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Artificial Intelligence (AI) is becoming a critical component in the defense industry, as recently demonstrated by DARPA`s AlphaDogfight Trials (ADT). ADT sought to vet the feasibility of AI algorithms capable of piloting an F-16 in simulated air-to-air combat. As a participant in ADT, Lockheed Martin`s (LM) approach combines a hierarchical architecture with maximum-entropy reinforcement learning (RL), integrates expert knowledge through reward shaping, and supports modularity of policies. This approach achieved a $2^{nd}$ place finish in the final ADT event (among eight total competitors) and defeated a graduate of the US Air Force's (USAF) F-16 Weapons Instructor Course in match play.
Robust Learning of Recurrent Neural Networks in Presence of Exogenous Noise
Authors: Arash Amini, Guangyi Liu, Nader Motee
Date: 2021-05-03 00:00:00

Recurrent Neural networks (RNN) have shown promising potential for learning dynamics of sequential data. However, artificial neural networks are known to exhibit poor robustness in presence of input noise, where the sequential architecture of RNNs exacerbates the problem. In this paper, we will use ideas from control and estimation theories to propose a tractable robustness analysis for RNN models that are subject to input noise. The variance of the output of the noisy system is adopted as a robustness measure to quantify the impact of noise on learning. It is shown that the robustness measure can be estimated efficiently using linearization techniques. Using these results, we proposed a learning method to enhance robustness of a RNN with respect to exogenous Gaussian noise with known statistics. Our extensive simulations on benchmark problems reveal that our proposed methodology significantly improves robustness of recurrent neural networks.
NuSPAN: A Proximal Average Network for Nonuniform Sparse Model -- Application to Seismic Reflectivity Inversion
Authors: Swapnil Mache, Praveen Kumar Pokala, Kusala Rajendran, Chandra Sekhar Seelamantula
Date: 2021-05-01 00:00:00

We solve the problem of sparse signal deconvolution in the context of seismic reflectivity inversion, which pertains to high-resolution recovery of the subsurface reflection coefficients. Our formulation employs a nonuniform, non-convex synthesis sparse model comprising a combination of convex and non-convex regularizers, which results in accurate approximations of the l0 pseudo-norm. The resulting iterative algorithm requires the proximal average strategy. When unfolded, the iterations give rise to a learnable proximal average network architecture that can be optimized in a data-driven fashion. We demonstrate the efficacy of the proposed approach through numerical experiments on synthetic 1-D seismic traces and 2-D wedge models in comparison with the benchmark techniques. We also present validations considering the simulated Marmousi2 model as well as real 3-D seismic volume data acquired from the Penobscot 3D survey off the coast of Nova Scotia, Canada.