pwc-archive/papers-with-abstracts huggingface dataset:
Bayesian Physics-Informed Extreme Learning Machine for Forward and Inverse PDE Problems with Noisy Data
Authors: Xu Liu, Wen Yao, Wei Peng, Weien Zhou
Date: 2022-05-14 00:00:00
Tasks: Uncertainty Quantification

Physics-informed extreme learning machine (PIELM) has recently received significant attention as a rapid version of physics-informed neural network (PINN) for solving partial differential equations (PDEs). The key characteristic is to fix the input layer weights with random values and use Moore-Penrose generalized inverse for the output layer weights. The framework is effective, but it easily suffers from overfitting noisy data and lacks uncertainty quantification for the solution under noise scenarios.To this end, we develop the Bayesian physics-informed extreme learning machine (BPIELM) to solve both forward and inverse linear PDE problems with noisy data in a unified framework. In our framework, a prior probability distribution is introduced in the output layer for extreme learning machine with physic laws and the Bayesian method is used to estimate the posterior of parameters. Besides, for inverse PDE problems, problem parameters considered as new output layer weights are unified in a framework with forward PDE problems. Finally, we demonstrate BPIELM considering both forward problems, including Poisson, advection, and diffusion equations, as well as inverse problems, where unknown problem parameters are estimated. The results show that, compared with PIELM, BPIELM quantifies uncertainty arising from noisy data and provides more accurate predictions. In addition, BPIELM is considerably cheaper than PINN in terms of the computational cost.
No-regret learning for repeated non-cooperative games with lossy bandits
Authors: Wenting Liu, Jinlong Lei, Peng Yi, Yiguang Hong
Date: 2022-05-14 00:00:00
Tasks: Management

This paper considers no-regret learning for repeated continuous-kernel games with lossy bandit feedback. Since it is difficult to give the explicit model of the utility functions in dynamic environments, the players' action can only be learned with bandit feedback. Moreover, because of unreliable communication channels or privacy protection, the bandit feedback may be lost or dropped at random. Therefore, we study the asynchronous online learning strategy of the players to adaptively adjust the next actions for minimizing the long-term regret loss. The paper provides a novel no-regret learning algorithm, called Online Gradient Descent with lossy bandits (OGD-lb). We first give the regret analysis for concave games with differentiable and Lipschitz utilities. Then we show that the action profile converges to a Nash equilibrium with probability 1 when the game is also strictly monotone. We further provide the mean square convergence rate $\mathcal{O}\left(k^{-2\min\{\beta, 1/6\}}\right)$ when the game is $\beta-$ strongly monotone. In addition, we extend the algorithm to the case when the loss probability of the bandit feedback is unknown, and prove its almost sure convergence to Nash equilibrium for strictly monotone games. Finally, we take the resource management in fog computing as an application example, and carry out numerical experiments to empirically demonstrate the algorithm performance.
Mask CycleGAN: Unpaired Multi-modal Domain Translation with Interpretable Latent Variable
Authors: Minfa Wang
Date: 2022-05-14 00:00:00
Tasks: Translation

We propose Mask CycleGAN, a novel architecture for unpaired image domain translation built based on CycleGAN, with an aim to address two issues: 1) unimodality in image translation and 2) lack of interpretability of latent variables. Our innovation in the technical approach is comprised of three key components: masking scheme, generator and objective. Experimental results demonstrate that this architecture is capable of bringing variations to generated images in a controllable manner and is reasonably robust to different masks.
High Performance of Gradient Boosting in Binding Affinity Prediction
Authors: Dmitrii Gavrilev, Nurlybek Amangeldiuly, Sergei Ivanov, Evgeny Burnaev
Date: 2022-05-14 00:00:00
Tasks: Drug Discovery, Protein-Ligand Affinity Prediction, Vocal Bursts Intensity Prediction

Prediction of protein-ligand (PL) binding affinity remains the key to drug discovery. Popular approaches in recent years involve graph neural networks (GNNs), which are used to learn the topology and geometry of PL complexes. However, GNNs are computationally heavy and have poor scalability to graph sizes. On the other hand, traditional machine learning (ML) approaches, such as gradient-boosted decision trees (GBDTs), are lightweight yet extremely efficient for tabular data. We propose to use PL interaction features along with PL graph-level features in GBDT. We show that this combination outperforms the existing solutions.
Fake News Quick Detection on Dynamic Heterogeneous Information Networks
Authors: Jin Ho Go, Alina Sari, Jiaojiao Jiang, Shuiqiao Yang, Sanjay Jha
Date: 2022-05-14 00:00:00
Tasks: Articles, Graph Neural Network

The spread of fake news has caused great harm to society in recent years. So the quick detection of fake news has become an important task. Some current detection methods often model news articles and other related components as a static heterogeneous information network (HIN) and use expensive message-passing algorithms. However, in the real-world, quickly identifying fake news is of great significance and the network may vary over time in terms of dynamic nodes and edges. Therefore, in this paper, we propose a novel Dynamic Heterogeneous Graph Neural Network (DHGNN) for fake news quick detection. More specifically, we first implement BERT and fine-tuned BERT to get a semantic representation of the news article contents and author profiles and convert it into graph data. Then, we construct the heterogeneous news-author graph to reflect contextual information and relationships. Additionally, we adapt ideas from personalized PageRank propagation and dynamic propagation to heterogeneous networks in order to reduce the time complexity of back-propagating through many nodes during training. Experiments on three real-world fake news datasets show that DHGNN can outperform other GNN-based models in terms of both effectiveness and efficiency.
Unsupervised Abnormal Traffic Detection through Topological Flow Analysis
Authors: Paul Irofti, Andrei Pătraşcu, Andrei Iulian Hîji
Date: 2022-05-14 00:00:00
Tasks: Anomaly Detection, Unsupervised Anomaly Detection

Cyberthreats are a permanent concern in our modern technological world. In the recent years, sophisticated traffic analysis techniques and anomaly detection (AD) algorithms have been employed to face the more and more subversive adversarial attacks. A malicious intrusion, defined as an invasive action intending to illegally exploit private resources, manifests through unusual data traffic and/or abnormal connectivity pattern. Despite the plethora of statistical or signature-based detectors currently provided in the literature, the topological connectivity component of a malicious flow is less exploited. Furthermore, a great proportion of the existing statistical intrusion detectors are based on supervised learning, that relies on labeled data. By viewing network flows as weighted directed interactions between a pair of nodes, in this paper we present a simple method that facilitate the use of connectivity graph features in unsupervised anomaly detection algorithms. We test our methodology on real network traffic datasets and observe several improvements over standard AD.
SystemMatch: optimizing preclinical drug models to human clinical outcomes via generative latent-space matching
Authors: Scott Gigante, Varsha G. Raghavan, Amanda M. Robinson, Robert A. Barton, Adeeb H. Rahman, Drausin F. Wulsin, Jacques Banchereau, Noam Solomon, Luis F. Voloch, Fabian J. Theis
Date: 2022-05-14 00:00:00

Translating the relevance of preclinical models ($\textit{in vitro}$, animal models, or organoids) to their relevance in humans presents an important challenge during drug development. The rising abundance of single-cell genomic data from human tumors and tissue offers a new opportunity to optimize model systems by their similarity to targeted human cell types in disease. In this work, we introduce SystemMatch to assess the fit of preclinical model systems to an $\textit{in sapiens}$ target population and to recommend experimental changes to further optimize these systems. We demonstrate this through an application to developing $\textit{in vitro}$ systems to model human tumor-derived suppressive macrophages. We show with held-out $\textit{in vivo}$ controls that our pipeline successfully ranks macrophage subpopulations by their biological similarity to the target population, and apply this analysis to rank a series of 18 $\textit{in vitro}$ macrophage systems perturbed with a variety of cytokine stimulations. We extend this analysis to predict the behavior of 66 $\textit{in silico}$ model systems generated using a perturbational autoencoder and apply a $k$-medoids approach to recommend a subset of these model systems for further experimental development in order to fully explore the space of possible perturbations. Through this use case, we demonstrate a novel approach to model system development to generate a system more similar to human biology.
Practical Insights of Repairing Model Problems on Image Classification
Authors: Akihito Yoshii, Susumu Tokumoto, Fuyuki Ishikawa
Date: 2022-05-14 00:00:00
Tasks: Classification, Diversity, image-classification, Image Classification

Additional training of a deep learning model can cause negative effects on the results, turning an initially positive sample into a negative one (degradation). Such degradation is possible in real-world use cases due to the diversity of sample characteristics. That is, a set of samples is a mixture of critical ones which should not be missed and less important ones. Therefore, we cannot understand the performance by accuracy alone. While existing research aims to prevent a model degradation, insights into the related methods are needed to grasp their benefits and limitations. In this talk, we will present implications derived from a comparison of methods for reducing degradation. Especially, we formulated use cases for industrial settings in terms of arrangements of a data set. The results imply that a practitioner should care about better method continuously considering dataset availability and life cycle of an AI system because of a trade-off between accuracy and preventing degradation.
Sparsity-Aware Robust Normalized Subband Adaptive Filtering algorithms based on Alternating Optimization
Authors: Yi Yu, Zongxin Huang, Hongsen He, Yuriy Zakharov, Rodrigo C. de Lamare
Date: 2022-05-15 00:00:00

This paper proposes a unified sparsity-aware robust normalized subband adaptive filtering (SA-RNSAF) algorithm for identification of sparse systems under impulsive noise. The proposed SA-RNSAF algorithm generalizes different algorithms by defining the robust criterion and sparsity-aware penalty. Furthermore, by alternating optimization of the parameters (AOP) of the algorithm, including the step-size and the sparsity penalty weight, we develop the AOP-SA-RNSAF algorithm, which not only exhibits fast convergence but also obtains low steady-state misadjustment for sparse systems. Simulations in various noise scenarios have verified that the proposed AOP-SA-RNSAF algorithm outperforms existing techniques.
Towards a Comprehensive Solution for a Vision-based Digitized Neurological Examination
Authors: Trung-Hieu Hoang, Mona Zehni, Huaijin Xu, George Heintz, Christopher Zallek, Minh N. Do
Date: 2022-05-15 00:00:00

The ability to use digitally recorded and quantified neurological exam information is important to help healthcare systems deliver better care, in-person and via telehealth, as they compensate for a growing shortage of neurologists. Current neurological digital biomarker pipelines, however, are narrowed down to a specific neurological exam component or applied for assessing specific conditions. In this paper, we propose an accessible vision-based exam and documentation solution called Digitized Neurological Examination (DNE) to expand exam biomarker recording options and clinical applications using a smartphone/tablet. Through our DNE software, healthcare providers in clinical settings and people at home are enabled to video capture an examination while performing instructed neurological tests, including finger tapping, finger to finger, forearm roll, and stand-up and walk. Our modular design of the DNE software supports integrations of additional tests. The DNE extracts from the recorded examinations the 2D/3D human-body pose and quantifies kinematic and spatio-temporal features. The features are clinically relevant and allow clinicians to document and observe the quantified movements and the changes of these metrics over time. A web server and a user interface for recordings viewing and feature visualizations are available. DNE was evaluated on a collected dataset of 21 subjects containing normal and simulated-impaired movements. The overall accuracy of DNE is demonstrated by classifying the recorded movements using various machine learning models. Our tests show an accuracy beyond 90% for upper-limb tests and 80% for the stand-up and walk tests.
Online Nonsubmodular Minimization with Delayed Costs: From Full Information to Bandit Feedback
Authors: Tianyi Lin, Aldo Pacchiano, Yaodong Yu, Michael I. Jordan
Date: 2022-05-15 00:00:00
Tasks: Bayesian Optimization

Motivated by applications to online learning in sparse estimation and Bayesian optimization, we consider the problem of online unconstrained nonsubmodular minimization with delayed costs in both full information and bandit feedback settings. In contrast to previous works on online unconstrained submodular minimization, we focus on a class of nonsubmodular functions with special structure, and prove regret guarantees for several variants of the online and approximate online bandit gradient descent algorithms in static and delayed scenarios. We derive bounds for the agent's regret in the full information and bandit feedback setting, even if the delay between choosing a decision and receiving the incurred cost is unbounded. Key to our approach is the notion of $(\alpha, \beta)$-regret and the extension of the generic convex relaxation model from~\citet{El-2020-Optimal}, the analysis of which is of independent interest. We conduct and showcase several simulation studies to demonstrate the efficacy of our algorithms.
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
Authors: Xingang Peng, Shitong Luo, Jiaqi Guan, Qi Xie, Jian Peng, Jianzhu Ma
Date: 2022-05-15 00:00:00
Tasks: Drug Design, Graph Neural Network, Specificity

Deep generative models have achieved tremendous success in designing novel drug molecules in recent years. A new thread of works have shown the great potential in advancing the specificity and success rate of in silico drug design by considering the structure of protein pockets. This setting posts fundamental computational challenges in sampling new chemical compounds that could satisfy multiple geometrical constraints imposed by pockets. Previous sampling algorithms either sample in the graph space or only consider the 3D coordinates of atoms while ignoring other detailed chemical structures such as bond types and functional groups. To address the challenge, we develop Pocket2Mol, an E(3)-equivariant generative network composed of two modules: 1) a new graph neural network capturing both spatial and bonding relationships between atoms of the binding pockets and 2) a new efficient algorithm which samples new drug candidates conditioned on the pocket representations from a tractable distribution without relying on MCMC. Experimental results demonstrate that molecules sampled from Pocket2Mol achieve significantly better binding affinity and other drug properties such as druglikeness and synthetic accessibility.
Fairness via Explanation Quality: Evaluating Disparities in the Quality of Post hoc Explanations
Authors: Jessica Dai, Sohini Upadhyay, Ulrich Aivodji, Stephen H. Bach, Himabindu Lakkaraju
Date: 2022-05-15 00:00:00
Tasks: Decision Making, Fairness

As post hoc explanation methods are increasingly being leveraged to explain complex models in high-stakes settings, it becomes critical to ensure that the quality of the resulting explanations is consistently high across various population subgroups including the minority groups. For instance, it should not be the case that explanations associated with instances belonging to a particular gender subgroup (e.g., female) are less accurate than those associated with other genders. However, there is little to no research that assesses if there exist such group-based disparities in the quality of the explanations output by state-of-the-art explanation methods. In this work, we address the aforementioned gaps by initiating the study of identifying group-based disparities in explanation quality. To this end, we first outline the key properties which constitute explanation quality and where disparities can be particularly problematic. We then leverage these properties to propose a novel evaluation framework which can quantitatively measure disparities in the quality of explanations output by state-of-the-art methods. Using this framework, we carry out a rigorous empirical analysis to understand if and when group-based disparities in explanation quality arise. Our results indicate that such disparities are more likely to occur when the models being explained are complex and highly non-linear. In addition, we also observe that certain post hoc explanation methods (e.g., Integrated Gradients, SHAP) are more likely to exhibit the aforementioned disparities. To the best of our knowledge, this work is the first to highlight and study the problem of group-based disparities in explanation quality. In doing so, our work sheds light on previously unexplored ways in which explanation methods may introduce unfairness in real world decision making.
Optimization of Decision Tree Evaluation Using SIMD Instructions
Authors: Alexey Mironov, Ilnur Khuziev
Date: 2022-05-15 00:00:00
Tasks: Binarization, CPU, Learning-To-Rank

Decision forest (decision tree ensemble) is one of the most popular machine learning algorithms. To use large models on big data, like document scoring with learning-to-rank models, we need to evaluate these models efficiently. In this paper, we explore MatrixNet, the ancestor of the popular CatBoost library. Both libraries use the SSE instruction set for scoring on CPU. This paper investigates the opportunities given by the AVX instruction set to evaluate models more efficiently. We achieved 35% speedup on the binarization stage (nodes conditions comparison), and 20% speedup on the trees apply stage on the ranking model.
Learn2Weight: Parameter Adaptation against Similar-domain Adversarial Attacks
Authors: Siddhartha Datta
Date: 2022-05-15 00:00:00
Proceeding: COLING 2022 10
Tasks: Adversarial Attack, Domain Adaptation, Meta-Learning, Multi-Domain Sentiment Classification, Sentiment Analysis, Sentiment Classification

Recent work in black-box adversarial attacks for NLP systems has attracted much attention. Prior black-box attacks assume that attackers can observe output labels from target models based on selected inputs. In this work, inspired by adversarial transferability, we propose a new type of black-box NLP adversarial attack that an attacker can choose a similar domain and transfer the adversarial examples to the target domain and cause poor performance in target model. Based on domain adaptation theory, we then propose a defensive strategy, called Learn2Weight, which trains to predict the weight adjustments for a target model in order to defend against an attack of similar-domain adversarial examples. Using Amazon multi-domain sentiment classification datasets, we empirically show that Learn2Weight is effective against the attack compared to standard black-box defense methods such as adversarial training and defensive distillation. This work contributes to the growing literature on machine learning safety.
Policy Gradient Method For Robust Reinforcement Learning
Authors: Yue Wang, Shaofeng Zou
Date: 2022-05-15 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

This paper develops the first policy gradient method with global optimality guarantee and complexity analysis for robust reinforcement learning under model mismatch. Robust reinforcement learning is to learn a policy robust to model mismatch between simulator and real environment. We first develop the robust policy (sub-)gradient, which is applicable for any differentiable parametric policy class. We show that the proposed robust policy gradient method converges to the global optimum asymptotically under direct policy parameterization. We further develop a smoothed robust policy gradient method and show that to achieve an $\epsilon$-global optimum, the complexity is $\mathcal O(\epsilon^{-3})$. We then extend our methodology to the general model-free setting and design the robust actor-critic method with differentiable parametric policy class and value function. We further characterize its asymptotic convergence and sample complexity under the tabular setting. Finally, we provide simulation results to demonstrate the robustness of our methods.
Exploring the Learning Difficulty of Data Theory and Measure
Authors: Weiyao Zhu, Ou wu, Fengguang Su, Yingjun Deng
Date: 2022-05-16 00:00:00

As learning difficulty is crucial for machine learning (e.g., difficulty-based weighting learning strategies), previous literature has proposed a number of learning difficulty measures. However, no comprehensive investigation for learning difficulty is available to date, resulting in that nearly all existing measures are heuristically defined without a rigorous theoretical foundation. In addition, there is no formal definition of easy and hard samples even though they are crucial in many studies. This study attempts to conduct a pilot theoretical study for learning difficulty of samples. First, a theoretical definition of learning difficulty is proposed on the basis of the bias-variance trade-off theory on generalization error. Theoretical definitions of easy and hard samples are established on the basis of the proposed definition. A practical measure of learning difficulty is given as well inspired by the formal definition. Second, the properties for learning difficulty-based weighting strategies are explored. Subsequently, several classical weighting methods in machine learning can be well explained on account of explored properties. Third, the proposed measure is evaluated to verify its reasonability and superiority in terms of several main difficulty factors. The comparison in these experiments indicates that the proposed measure significantly outperforms the other measures throughout the experiments.