pwc-archive/papers-with-abstracts huggingface dataset:
Federated Learning based Hierarchical 3D Indoor Localization
Authors: Yaya Etiabi, Wafa Njima, El Mehdi Amhoud
Date: 2023-03-01 00:00:00
Tasks: Federated Learning, Indoor Localization

The proliferation of connected devices in indoor environments opens the floor to a myriad of indoor applications with positioning services as key enablers. However, as privacy issues and resource constraints arise, it becomes more challenging to design accurate positioning systems as required by most applications. To overcome the latter challenges, we present in this paper, a federated learning (FL) framework for hierarchical 3D indoor localization using a deep neural network. Indeed, we firstly shed light on the prominence of exploiting the hierarchy between floors and buildings in a multi-building and multi-floor indoor environment. Then, we propose an FL framework to train the designed hierarchical model. The performance evaluation shows that by adopting a hierarchical learning scheme, we can improve the localization accuracy by up to 24.06% compared to the non-hierarchical approach. We also obtain a building and floor prediction accuracy of 99.90% and 94.87% respectively. With the proposed FL framework, we can achieve a near-performance characteristic as of the central training with an increase of only 7.69% in the localization error. Moreover, the conducted scalability study reveals that the FL system accuracy is improved when more devices join the training.
RePAD2: Real-Time, Lightweight, and Adaptive Anomaly Detection for Open-Ended Time Series
Authors: Ming-Chang Lee, Jia-Chun Lin
Date: 2023-03-01 00:00:00
Tasks: Anomaly Detection, Time Series, Time Series Analysis, Time Series Anomaly Detection

An open-ended time series refers to a series of data points indexed in time order without an end. Such a time series can be found everywhere due to the prevalence of Internet of Things. Providing lightweight and real-time anomaly detection for open-ended time series is highly desirable to industry and organizations since it allows immediate response and avoids potential financial loss. In the last few years, several real-time time series anomaly detection approaches have been introduced. However, they might exhaust system resources when they are applied to open-ended time series for a long time. To address this issue, in this paper we propose RePAD2, a lightweight real-time anomaly detection approach for open-ended time series by improving its predecessor RePAD, which is one of the state-of-the-art anomaly detection approaches. We conducted a series of experiments to compare RePAD2 with RePAD and another similar detection approach based on real-world time series datasets, and demonstrated that RePAD2 can address the mentioned resource exhaustion issue while offering comparable detection accuracy and slightly less time consumption.
D4FT: A Deep Learning Approach to Kohn-Sham Density Functional Theory
Authors: Tianbo Li, Min Lin, Zheyuan Hu, Kunhao Zheng, Giovanni Vignale, Kenji Kawaguchi, A. H. Castro Neto, Kostya S. Novoselov, Shuicheng Yan
Date: 2023-03-01 00:00:00
Tasks: Numerical Integration

Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under an effective potential. In this work, we propose a deep learning approach to KS-DFT. First, in contrast to the conventional SCF loop, we propose to directly minimize the total energy by reparameterizing the orthogonal constraint as a feed-forward computation. We prove that such an approach has the same expressivity as the SCF method, yet reduces the computational complexity from O(N^4) to O(N^3). Second, the numerical integration which involves a summation over the quadrature grids can be amortized to the optimization steps. At each step, stochastic gradient descent (SGD) is performed with a sampled minibatch of the grids. Extensive experiments are carried out to demonstrate the advantage of our approach in terms of efficiency and stability. In addition, we show that our approach enables us to explore more complex neural-based wave functions.
A Deep Reinforcement Learning Trader without Offline Training
Authors: Boian Lazov
Date: 2023-03-01 00:00:00
Tasks: Deep Reinforcement Learning, Q-Learning, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

In this paper we pursue the question of a fully online trading algorithm (i.e. one that does not need offline training on previously gathered data). For this task we use Double Deep $Q$-learning in the episodic setting with Fast Learning Networks approximating the expected reward $Q$. Additionally, we define the possible terminal states of an episode in such a way as to introduce a mechanism to conserve some of the money in the trading pool when market conditions are seen as unfavourable. Some of these money are taken as profit and some are reused at a later time according to certain criteria. After describing the algorithm, we test it using the 1-minute-tick data for Cardano's price on Binance. We see that the agent performs better than trading with randomly chosen actions on each timestep. And it does so when tested on the whole dataset as well as on different subsets, capturing different market trends.
TimeMAE: Self-Supervised Representations of Time Series with Decoupled Masked Autoencoders
Authors: Mingyue Cheng, Qi Liu, Zhiding Liu, Hao Zhang, Rujiao Zhang, Enhong Chen
Date: 2023-03-01 00:00:00
Tasks: Time Series, Time Series Analysis, Time Series Classification

Enhancing the expressive capacity of deep learning-based time series models with self-supervised pre-training has become ever-increasingly prevalent in time series classification. Even though numerous efforts have been devoted to developing self-supervised models for time series data, we argue that the current methods are not sufficient to learn optimal time series representations due to solely unidirectional encoding over sparse point-wise input units. In this work, we propose TimeMAE, a novel self-supervised paradigm for learning transferrable time series representations based on transformer networks. The distinct characteristics of the TimeMAE lie in processing each time series into a sequence of non-overlapping sub-series via window-slicing partitioning, followed by random masking strategies over the semantic units of localized sub-series. Such a simple yet effective setting can help us achieve the goal of killing three birds with one stone, i.e., (1) learning enriched contextual representations of time series with a bidirectional encoding scheme; (2) increasing the information density of basic semantic units; (3) efficiently encoding representations of time series using transformer networks. Nevertheless, it is a non-trivial to perform reconstructing task over such a novel formulated modeling paradigm. To solve the discrepancy issue incurred by newly injected masked embeddings, we design a decoupled autoencoder architecture, which learns the representations of visible (unmasked) positions and masked ones with two different encoder modules, respectively. Furthermore, we construct two types of informative targets to accomplish the corresponding pretext tasks. One is to create a tokenizer module that assigns a codeword to each masked region, allowing the masked codeword classification (MCC) task to be completed effectively...
Efficient Explorative Key-term Selection Strategies for Conversational Contextual Bandits
Authors: Zhiyong Wang, Xutong Liu, Shuai Li, John C. S. Lui
Date: 2023-03-01 00:00:00
Tasks: Computational Efficiency, Multi-Armed Bandits, Recommendation Systems

Conversational contextual bandits elicit user preferences by occasionally querying for explicit feedback on key-terms to accelerate learning. However, there are aspects of existing approaches which limit their performance. First, information gained from key-term-level conversations and arm-level recommendations is not appropriately incorporated to speed up learning. Second, it is important to ask explorative key-terms to quickly elicit the user's potential interests in various domains to accelerate the convergence of user preference estimation, which has never been considered in existing works. To tackle these issues, we first propose ``ConLinUCB", a general framework for conversational bandits with better information incorporation, combining arm-level and key-term-level feedback to estimate user preference in one step at each time. Based on this framework, we further design two bandit algorithms with explorative key-term selection strategies, ConLinUCB-BS and ConLinUCB-MCR. We prove tighter regret upper bounds of our proposed algorithms. Particularly, ConLinUCB-BS achieves a regret bound of $O(d\sqrt{T\log T})$, better than the previous result $O(d\sqrt{T}\log T)$. Extensive experiments on synthetic and real-world data show significant advantages of our algorithms in learning accuracy (up to 54\% improvement) and computational efficiency (up to 72\% improvement), compared to the classic ConUCB algorithm, showing the potential benefit to recommender systems.
Deep Learning Methods for Small Molecule Drug Discovery: A Survey
Authors: Wenhao Hu, Yingying Liu, Xuanyu Chen, Wenhao Chai, Hangyue Chen, Hongwei Wang, Gaoang Wang
Date: 2023-03-01 00:00:00
Tasks: Deep Learning, Drug Discovery, Molecular Property Prediction, Prediction, Property Prediction, Retrosynthesis

With the development of computer-assisted techniques, research communities including biochemistry and deep learning have been devoted into the drug discovery field for over a decade. Various applications of deep learning have drawn great attention in drug discovery, such as molecule generation, molecular property prediction, retrosynthesis prediction, and reaction prediction. While most existing surveys only focus on one of the applications, limiting the view of researchers in the community. In this paper, we present a comprehensive review on the aforementioned four aspects, and discuss the relationships among different applications. The latest literature and classical benchmarks are presented for better understanding the development of variety of approaches. We commence by summarizing the molecule representation format in these works, followed by an introduction of recent proposed approaches for each of the four tasks. Furthermore, we review a variety of commonly used datasets and evaluation metrics and compare the performance of deep learning-based models. Finally, we conclude by identifying remaining challenges and discussing the future trend for deep learning methods in drug discovery.
Mitigating Backdoors in Federated Learning with FLD
Authors: Yihang Lin, Pengyuan Zhou, Zhiqian Wu, Yong Liao
Date: 2023-03-01 00:00:00
Tasks: Federated Learning

Federated learning allows clients to collaboratively train a global model without uploading raw data for privacy preservation. This feature, i.e., the inability to review participants' datasets, has recently been found responsible for federated learning's vulnerability in the face of backdoor attacks. Existing defense methods fall short from two perspectives: 1) they consider only very specific and limited attacker models and unable to cope with advanced backdoor attacks, such as distributed backdoor attacks, which break down the global trigger into multiple distributed triggers. 2) they conduct detection based on model granularity thus the performance gets impacted by the model dimension. To address these challenges, we propose Federated Layer Detection (FLD), a novel model filtering approach for effectively defending against backdoor attacks. FLD examines the models based on layer granularity to capture the complete model details and effectively detect potential backdoor models regardless of model dimension. We provide theoretical analysis and proof for the convergence of FLD. Extensive experiments demonstrate that FLD effectively mitigates state-of-the-art backdoor attacks with negligible impact on the accuracy of the primary task.
FedScore: A privacy-preserving framework for federated scoring system development
Authors: Siqi Li, Yilin Ning, Marcus Eng Hock Ong, Bibhas Chakraborty, Chuan Hong, Feng Xie, Han Yuan, Mingxuan Liu, Daniel M. Buckland, Yong Chen, Nan Liu
Date: 2023-03-01 00:00:00
Tasks: Federated Learning, Model Selection, Mortality Prediction, Privacy Preserving

We propose FedScore, a privacy-preserving federated learning framework for scoring system generation across multiple sites to facilitate cross-institutional collaborations. The FedScore framework includes five modules: federated variable ranking, federated variable transformation, federated score derivation, federated model selection and federated model evaluation. To illustrate usage and assess FedScore's performance, we built a hypothetical global scoring system for mortality prediction within 30 days after a visit to an emergency department using 10 simulated sites divided from a tertiary hospital in Singapore. We employed a pre-existing score generator to construct 10 local scoring systems independently at each site and we also developed a scoring system using centralized data for comparison. We compared the acquired FedScore model's performance with that of other scoring models using the receiver operating characteristic (ROC) analysis. The FedScore model achieved an average area under the curve (AUC) value of 0.763 across all sites, with a standard deviation (SD) of 0.020. We also calculated the average AUC values and SDs for each local model, and the FedScore model showed promising accuracy and stability with a high average AUC value which was closest to the one of the pooled model and SD which was lower than that of most local models. This study demonstrates that FedScore is a privacy-preserving scoring system generator with potentially good generalizability.
Label Attention Network for Temporal Sets Prediction: You Were Looking at a Wrong Self-Attention
Authors: Elizaveta Kovtun, Galina Boeva, Andrey Shulga, Alexey Zaytsev
Date: 2023-03-01 00:00:00
Tasks: Classification, Multi-Label Classification

Most user-related data can be represented as a sequence of events associated with a timestamp and a collection of categorical labels. For example, the purchased basket of goods and the time of buying fully characterize the event of the store visit. Anticipation of the label set for the future event called the problem of temporal sets prediction, holds significant value, especially in such high-stakes industries as finance and e-commerce. A fundamental challenge of this task is the joint consideration of the temporal nature of events and label relations within sets. The existing models fail to capture complex time and label dependencies due to ineffective representation of historical information initially. We aim to address this shortcoming by presenting the framework with a specific way to aggregate the observed information into time- and set structure-aware views prior to transferring it into main architecture blocks. Our strong emphasis on input arrangement facilitates the subsequent efficient learning of label interactions. The proposed model is called Label-Attention NETwork, or LANET. We conducted experiments on four different datasets and made a comparison with four established models, including SOTA, in this area. The experimental results suggest that LANET provides significantly better quality than any other model, achieving an improvement up to $65 \%$ in terms of weighted F1 metric compared to the closest competitor. Moreover, we contemplate causal relationships between labels in our work, as well as a thorough study of LANET components' influence on performance. We provide an implementation of LANET to encourage its wider usage.
Single-Cell Multimodal Prediction via Transformers
Authors: Wenzhuo Tang, Hongzhi Wen, Renming Liu, Jiayuan Ding, Wei Jin, Yuying Xie, Hui Liu, Jiliang Tang
Date: 2023-03-01 00:00:00
Tasks: Prediction

The recent development of multimodal single-cell technology has made the possibility of acquiring multiple omics data from individual cells, thereby enabling a deeper understanding of cellular states and dynamics. Nevertheless, the proliferation of multimodal single-cell data also introduces tremendous challenges in modeling the complex interactions among different modalities. The recently advanced methods focus on constructing static interaction graphs and applying graph neural networks (GNNs) to learn from multimodal data. However, such static graphs can be suboptimal as they do not take advantage of the downstream task information; meanwhile GNNs also have some inherent limitations when deeply stacking GNN layers. To tackle these issues, in this work, we investigate how to leverage transformers for multimodal single-cell data in an end-to-end manner while exploiting downstream task information. In particular, we propose a scMoFormer framework which can readily incorporate external domain knowledge and model the interactions within each modality and cross modalities. Extensive experiments demonstrate that scMoFormer achieves superior performance on various benchmark datasets. Remarkably, scMoFormer won a Kaggle silver medal with the rank of 24/1221 (Top 2%) without ensemble in a NeurIPS 2022 competition. Our implementation is publicly available at Github.
pyribs: A Bare-Bones Python Library for Quality Diversity Optimization
Authors: Bryon Tjanaka, Matthew C. Fontaine, David H. Lee, Yulun Zhang, Nivedit Reddy Balam, Nathaniel Dennler, Sujay S. Garlanka, Nikitas Dimitri Klapsis, Stefanos Nikolaidis
Date: 2023-03-01 00:00:00
Tasks: Diversity

Recent years have seen a rise in the popularity of quality diversity (QD) optimization, a branch of optimization that seeks to find a collection of diverse, high-performing solutions to a given problem. To grow further, we believe the QD community faces two challenges: developing a framework to represent the field's growing array of algorithms, and implementing that framework in software that supports a range of researchers and practitioners. To address these challenges, we have developed pyribs, a library built on a highly modular conceptual QD framework. By replacing components in the conceptual framework, and hence in pyribs, users can compose algorithms from across the QD literature; equally important, they can identify unexplored algorithm variations. Furthermore, pyribs makes this framework simple, flexible, and accessible, with a user-friendly API supported by extensive documentation and tutorials. This paper overviews the creation of pyribs, focusing on the conceptual framework that it implements and the design principles that have guided the library's development.
On the Integration of Physics-Based Machine Learning with Hierarchical Bayesian Modeling Techniques
Authors: Omid Sedehi, Antonina M. Kosikova, Costas Papadimitriou, Lambros S. Katafygiotis
Date: 2023-03-01 00:00:00

Machine Learning (ML) has widely been used for modeling and predicting physical systems. These techniques offer high expressive power and good generalizability for interpolation within observed data sets. However, the disadvantage of black-box models is that they underperform under blind conditions since no physical knowledge is incorporated. Physics-based ML aims to address this problem by retaining the mathematical flexibility of ML techniques while incorporating physics. In accord, this paper proposes to embed mechanics-based models into the mean function of a Gaussian Process (GP) model and characterize potential discrepancies through kernel machines. A specific class of kernel function is promoted, which has a connection with the gradient of the physics-based model with respect to the input and parameters and shares similarity with the exact Autocovariance function of linear dynamical systems. The spectral properties of the kernel function enable considering dominant periodic processes originating from physics misspecification. Nevertheless, the stationarity of the kernel function is a difficult hurdle in the sequential processing of long data sets, resolved through hierarchical Bayesian techniques. This implementation is also advantageous to mitigate computational costs, alleviating the scalability of GPs when dealing with sequential data. Using numerical and experimental examples, potential applications of the proposed method to structural dynamics inverse problems are demonstrated.
A Unified Momentum-based Paradigm of Decentralized SGD for Non-Convex Models and Heterogeneous Data
Authors: Haizhou Du, Chengdong Ni
Date: 2023-03-01 00:00:00
Tasks: Edge-computing, global-optimization

Emerging distributed applications recently boosted the development of decentralized machine learning, especially in IoT and edge computing fields. In real-world scenarios, the common problems of non-convexity and data heterogeneity result in inefficiency, performance degradation, and development stagnation. The bulk of studies concentrates on one of the issues mentioned above without having a more general framework that has been proven optimal. To this end, we propose a unified paradigm called UMP, which comprises two algorithms, D-SUM and GT-DSUM, based on the momentum technique with decentralized stochastic gradient descent(SGD). The former provides a convergence guarantee for general non-convex objectives. At the same time, the latter is extended by introducing gradient tracking, which estimates the global optimization direction to mitigate data heterogeneity(i.e., distribution drift). We can cover most momentum-based variants based on the classical heavy ball or Nesterov's acceleration with different parameters in UMP. In theory, we rigorously provide the convergence analysis of these two approaches for non-convex objectives and conduct extensive experiments, demonstrating a significant improvement in model accuracy by up to 57.6% compared to other methods in practice.
Asymmetric Learning for Graph Neural Network based Link Prediction
Authors: Kai-Lang Yao, Wu-Jun Li
Date: 2023-03-01 00:00:00
Tasks: Graph Neural Network, Link Prediction, Prediction, Representation Learning

Link prediction is a fundamental problem in many graph based applications, such as protein-protein interaction prediction. Graph neural network (GNN) has recently been widely used for link prediction. However, existing GNN based link prediction (GNN-LP) methods suffer from scalability problem during training for large-scale graphs, which has received little attention by researchers. In this paper, we first give computation complexity analysis of existing GNN-LP methods, which reveals that the scalability problem stems from their symmetric learning strategy adopting the same class of GNN models to learn representation for both head and tail nodes. Then we propose a novel method, called asymmetric learning (AML), for GNN-LP. The main idea of AML is to adopt a GNN model for learning head node representation while using a multi-layer perceptron (MLP) model for learning tail node representation. Furthermore, AML proposes a row-wise sampling strategy to generate mini-batch for training, which is a necessary component to make the asymmetric learning strategy work for training speedup. To the best of our knowledge, AML is the first GNN-LP method adopting an asymmetric learning strategy for node representation learning. Experiments on three real large-scale datasets show that AML is 1.7X~7.3X faster in training than baselines with a symmetric learning strategy, while having almost no accuracy loss.