pwc-archive/papers-with-abstracts huggingface dataset:
Developing novel ligands with enhanced binding affinity for the sphingosine 1-phosphate receptor 1 using machine learning
Authors: Colin Zhang, Yang Ha
Date: 2023-07-29 00:00:00
Tasks: Drug Discovery

Multiple sclerosis (MS) is a debilitating neurological disease affecting nearly one million people in the United States. Sphingosine-1-phosphate receptor 1, or S1PR1, is a protein target for MS. Siponimod, a ligand of S1PR1, was approved by the FDA in 2019 for MS treatment, but there is a demonstrated need for better therapies. To this end, we finetuned an autoencoder machine learning model that converts chemical formulas into mathematical vectors and generated over 500 molecular variants based on siponimod, out of which 25 compounds had higher predicted binding affinity to S1PR1. The model was able to generate these ligands in just under one hour. Filtering these compounds led to the discovery of six promising candidates with good drug-like properties and ease of synthesis. Furthermore, by analyzing the binding interactions for these ligands, we uncovered several chemical properties that contribute to high binding affinity to S1PR1. This study demonstrates that machine learning can accelerate the drug discovery process and reveal new insights into protein-drug interactions.
MUSE: Multi-View Contrastive Learning for Heterophilic Graphs
Authors: Mengyi Yuan, Minjie Chen, Xiang Li
Date: 2023-07-29 00:00:00
Tasks: Contrastive Learning, Diversity, Node Classification, Representation Learning, Self-Supervised Learning

In recent years, self-supervised learning has emerged as a promising approach in addressing the issues of label dependency and poor generalization performance in traditional GNNs. However, existing self-supervised methods have limited effectiveness on heterophilic graphs, due to the homophily assumption that results in similar node representations for connected nodes. In this work, we propose a multi-view contrastive learning model for heterophilic graphs, namely, MUSE. Specifically, we construct two views to capture the information of the ego node and its neighborhood by GNNs enhanced with contrastive learning, respectively. Then we integrate the information from these two views to fuse the node representations. Fusion contrast is utilized to enhance the effectiveness of fused node representations. Further, considering that the influence of neighboring contextual information on information fusion may vary across different ego nodes, we employ an information fusion controller to model the diversity of node-neighborhood similarity at both the local and global levels. Finally, an alternating training scheme is adopted to ensure that unsupervised node representation learning and information fusion controller can mutually reinforce each other. We conduct extensive experiments to evaluate the performance of MUSE on 9 benchmark datasets. Our results show the effectiveness of MUSE on both node classification and clustering tasks.
Vehicle Price Prediction By Aggregating decision tree model With Boosting Model
Authors: Auwal Tijjani Amshi
Date: 2023-07-29 00:00:00
Tasks: model, Prediction

Predicting the price of used vehicles is a more interesting and needed problem by many users. Vehicle price prediction can be a challenging task due to the high number of attributes that should be considered for accurate prediction. The major step in the prediction process is the collection and pre-processing of the data. In this project, python scripts were built to normalize, standardize, and clean data to avoid unnecessary noise for machine learning algorithms. The data set used in this project can be very valuable in conducting similar research using different prediction techniques. Many assumptions were made on the basis of the data set. The proposed system uses a Decision tree model and Gradient boosting predictive model, which are combined in other to get closed to accurate prediction, the proposed model was evaluated and it gives a promising performance. The future price prediction of used vehicles with the help of the same data set will comprise different models.
Initial State Interventions for Deconfounded Imitation Learning
Authors: Samuel Pfrommer, Yatong Bai, Hyunin Lee, Somayeh Sojoudi
Date: 2023-07-29 00:00:00
Tasks: Imitation Learning

Imitation learning suffers from causal confusion. This phenomenon occurs when learned policies attend to features that do not causally influence the expert actions but are instead spuriously correlated. Causally confused agents produce low open-loop supervised loss but poor closed-loop performance upon deployment. We consider the problem of masking observed confounders in a disentangled representation of the observation space. Our novel masking algorithm leverages the usual ability to intervene in the initial system state, avoiding any requirement involving expert querying, expert reward functions, or causal graph specification. Under certain assumptions, we theoretically prove that this algorithm is conservative in the sense that it does not incorrectly mask observations that causally influence the expert; furthermore, intervening on the initial state serves to strictly reduce excess conservatism. The masking algorithm is applied to behavior cloning for two illustrative control systems: CartPole and Reacher.
Blockchain-empowered Federated Learning for Healthcare Metaverses: User-centric Incentive Mechanism with Optimal Data Freshness
Authors: Jiawen Kang, Jinbo Wen, Dongdong Ye, Bingkun Lai, Tianhao Wu, Zehui Xiong, Jiangtian Nie, Dusit Niyato, Yang Zhang, Shengli Xie
Date: 2023-07-29 00:00:00
Tasks: Decision Making, Federated Learning, Privacy Preserving

Given the revolutionary role of metaverses, healthcare metaverses are emerging as a transformative force, creating intelligent healthcare systems that offer immersive and personalized services. The healthcare metaverses allow for effective decision-making and data analytics for users. However, there still exist critical challenges in building healthcare metaverses, such as the risk of sensitive data leakage and issues with sensing data security and freshness, as well as concerns around incentivizing data sharing. In this paper, we first design a user-centric privacy-preserving framework based on decentralized Federated Learning (FL) for healthcare metaverses. To further improve the privacy protection of healthcare metaverses, a cross-chain empowered FL framework is utilized to enhance sensing data security. This framework utilizes a hierarchical cross-chain architecture with a main chain and multiple subchains to perform decentralized, privacy-preserving, and secure data training in both virtual and physical spaces. Moreover, we utilize Age of Information (AoI) as an effective data-freshness metric and propose an AoI-based contract theory model under Prospect Theory (PT) to motivate sensing data sharing in a user-centric manner. This model exploits PT to better capture the subjective utility of the service provider. Finally, our numerical results demonstrate the effectiveness of the proposed schemes for healthcare metaverses.
Recommendation Unlearning via Matrix Correction
Authors: Jiahao Liu, Dongsheng Li, Hansu Gu, Tun Lu, Jiongran Wu, Peng Zhang, Li Shang, Ning Gu
Date: 2023-07-29 00:00:00
Tasks: Collaborative Filtering, Recommendation Systems

Recommender systems are important for providing personalized services to users, but the vast amount of collected user data has raised concerns about privacy (e.g., sensitive data), security (e.g., malicious data) and utility (e.g., toxic data). To address these challenges, recommendation unlearning has emerged as a promising approach, which allows specific data and models to be forgotten, mitigating the risks of sensitive/malicious/toxic user data. However, existing methods often struggle to balance completeness, utility, and efficiency, i.e., compromising one for the other, leading to suboptimal recommendation unlearning. In this paper, we propose an Interaction and Mapping Matrices Correction (IMCorrect) method for recommendation unlearning. Firstly, we reveal that many collaborative filtering (CF) algorithms can be formulated as mapping-based approach, in which the recommendation results can be obtained by multiplying the user-item interaction matrix with a mapping matrix. Then, IMCorrect can achieve efficient recommendation unlearning by correcting the interaction matrix and enhance the completeness and utility by correcting the mapping matrix, all without costly model retraining. Unlike existing methods, IMCorrect is a whitebox model that offers greater flexibility in handling various recommendation unlearning scenarios. Additionally, it has the unique capability of incrementally learning from new data, which further enhances its practicality. We conducted comprehensive experiments to validate the effectiveness of IMCorrect and the results demonstrate that IMCorrect is superior in completeness, utility, and efficiency, and is applicable in many recommendation unlearning scenarios.
PIMbot: Policy and Incentive Manipulation for Multi-Robot Reinforcement Learning in Social Dilemmas
Authors: Shahab Nikkhoo, Zexin Li, Aritra Samanta, Yufei Li, Cong Liu
Date: 2023-07-29 00:00:00
Tasks: Reinforcement Learning (RL)

Recent research has demonstrated the potential of reinforcement learning (RL) in enabling effective multi-robot collaboration, particularly in social dilemmas where robots face a trade-off between self-interests and collective benefits. However, environmental factors such as miscommunication and adversarial robots can impact cooperation, making it crucial to explore how multi-robot communication can be manipulated to achieve different outcomes. This paper presents a novel approach, namely PIMbot, to manipulating the reward function in multi-robot collaboration through two distinct forms of manipulation: policy and incentive manipulation. Our work introduces a new angle for manipulation in recent multi-agent RL social dilemmas that utilize a unique reward function for incentivization. By utilizing our proposed PIMbot mechanisms, a robot is able to manipulate the social dilemma environment effectively. PIMbot has the potential for both positive and negative impacts on the task outcome, where positive impacts lead to faster convergence to the global optimum and maximized rewards for any chosen robot. Conversely, negative impacts can have a detrimental effect on the overall task performance. We present comprehensive experimental results that demonstrate the effectiveness of our proposed methods in the Gazebo-simulated multi-robot environment. Our work provides insights into how inter-robot communication can be manipulated and has implications for various robotic applications. %, including robotics, transportation, and manufacturing.
Continual Learning in Predictive Autoscaling
Authors: Hongyan Hao, Zhixuan Chu, Shiyi Zhu, Gangwei Jiang, Yan Wang, Caigao Jiang, James Zhang, Wei Jiang, Siqiao Xue, Jun Zhou
Date: 2023-07-29 00:00:00
Tasks: Continual Learning, Density Estimation

Predictive Autoscaling is used to forecast the workloads of servers and prepare the resources in advance to ensure service level objectives (SLOs) in dynamic cloud environments. However, in practice, its prediction task often suffers from performance degradation under abnormal traffics caused by external events (such as sales promotional activities and applications re-configurations), for which a common solution is to re-train the model with data of a long historical period, but at the expense of high computational and storage costs. To better address this problem, we propose a replay-based continual learning method, i.e., Density-based Memory Selection and Hint-based Network Learning Model (DMSHM), using only a small part of the historical log to achieve accurate predictions. First, we discover the phenomenon of sample overlap when applying replay-based continual learning in prediction tasks. In order to surmount this challenge and effectively integrate new sample distribution, we propose a density-based sample selection strategy that utilizes kernel density estimation to calculate sample density as a reference to compute sample weight, and employs weight sampling to construct a new memory set. Then we implement hint-based network learning based on hint representation to optimize the parameters. Finally, we conduct experiments on public and industrial datasets to demonstrate that our proposed method outperforms state-of-the-art continual learning methods in terms of memory capacity and prediction accuracy. Furthermore, we demonstrate remarkable practicability of DMSHM in real industrial applications.
A Noisy-Label-Learning Formulation for Immune Repertoire Classification and Disease-Associated Immune Receptor Sequence Identification
Authors: Mingcai Chen, Yu Zhao, Zhonghuang Wang, Bing He, Jianhua Yao
Date: 2023-07-29 00:00:00
Tasks: Classification, Immune Repertoire Classification, Multiple Instance Learning

Immune repertoire classification, a typical multiple instance learning (MIL) problem, is a frontier research topic in computational biology that makes transformative contributions to new vaccines and immune therapies. However, the traditional instance-space MIL, directly assigning bag-level labels to instances, suffers from the massive amount of noisy labels and extremely low witness rate. In this work, we propose a noisy-label-learning formulation to solve the immune repertoire classification task. To remedy the inaccurate supervision of repertoire-level labels for a sequence-level classifier, we design a robust training strategy: The initial labels are smoothed to be asymmetric and are progressively corrected using the model's predictions throughout the training process. Furthermore, two models with the same architecture but different parameter initialization are co-trained simultaneously to remedy the known "confirmation bias" problem in the self-training-like schema. As a result, we obtain accurate sequence-level classification and, subsequently, repertoire-level classification. Experiments on the Cytomegalovirus (CMV) and Cancer datasets demonstrate our method's effectiveness and superior performance on sequence-level and repertoire-level tasks.
Dynamic deep-reinforcement-learning algorithm in Partially Observed Markov Decision Processes
Authors: Saki Omi, Hyo-Sang Shin, Namhoon Cho, Antonios Tsourdos
Date: 2023-07-29 00:00:00
Tasks: Deep Reinforcement Learning, reinforcement-learning, Reinforcement Learning

Reinforcement learning has been greatly improved in recent studies and an increased interest in real-world implementation has emerged in recent years. In many cases, due to the non-static disturbances, it becomes challenging for the agent to keep the performance. The disturbance results in the environment called Partially Observable Markov Decision Process. In common practice, Partially Observable Markov Decision Process is handled by introducing an additional estimator, or Recurrent Neural Network is utilized in the context of reinforcement learning. Both of the cases require to process sequential information on the trajectory. However, there are only a few studies investigating the effect of information to consider and the network structure to handle them. This study shows the benefit of action sequence inclusion in order to solve Partially Observable Markov Decision Process. Several structures and approaches are proposed to extend one of the latest deep reinforcement learning algorithms with LSTM networks. The developed algorithms showed enhanced robustness of controller performance against different types of external disturbances that are added to observation.
An Automata-Theoretic Approach to Synthesizing Binarized Neural Networks
Authors: Ye Tao, Wanwei Liu, Fu Song, Zhen Liang, Ji Wang, Hongxu Zhu
Date: 2023-07-29 00:00:00
Tasks: Fairness, Quantization

Deep neural networks, (DNNs, a.k.a. NNs), have been widely used in various tasks and have been proven to be successful. However, the accompanied expensive computing and storage costs make the deployments in resource-constrained devices a significant concern. To solve this issue, quantization has emerged as an effective way to reduce the costs of DNNs with little accuracy degradation by quantizing floating-point numbers to low-width fixed-point representations. Quantized neural networks (QNNs) have been developed, with binarized neural networks (BNNs) restricted to binary values as a special case. Another concern about neural networks is their vulnerability and lack of interpretability. Despite the active research on trustworthy of DNNs, few approaches have been proposed to QNNs. To this end, this paper presents an automata-theoretic approach to synthesizing BNNs that meet designated properties. More specifically, we define a temporal logic, called BLTL, as the specification language. We show that each BLTL formula can be transformed into an automaton on finite words. To deal with the state-explosion problem, we provide a tableau-based approach in real implementation. For the synthesis procedure, we utilize SMT solvers to detect the existence of a model (i.e., a BNN) in the construction process. Notably, synthesis provides a way to determine the hyper-parameters of the network before training.Moreover, we experimentally evaluate our approach and demonstrate its effectiveness in improving the individual fairness and local robustness of BNNs while maintaining accuracy to a great extent.
Multi-view Sparse Laplacian Eigenmaps for nonlinear Spectral Feature Selection
Authors: Gaurav Srivastava, Mahesh Jangid
Date: 2023-07-29 00:00:00
Tasks: feature selection

The complexity of high-dimensional datasets presents significant challenges for machine learning models, including overfitting, computational complexity, and difficulties in interpreting results. To address these challenges, it is essential to identify an informative subset of features that captures the essential structure of the data. In this study, the authors propose Multi-view Sparse Laplacian Eigenmaps (MSLE) for feature selection, which effectively combines multiple views of the data, enforces sparsity constraints, and employs a scalable optimization algorithm to identify a subset of features that capture the fundamental data structure. MSLE is a graph-based approach that leverages multiple views of the data to construct a more robust and informative representation of high-dimensional data. The method applies sparse eigendecomposition to reduce the dimensionality of the data, yielding a reduced feature set. The optimization problem is solved using an iterative algorithm alternating between updating the sparse coefficients and the Laplacian graph matrix. The sparse coefficients are updated using a soft-thresholding operator, while the graph Laplacian matrix is updated using the normalized graph Laplacian. To evaluate the performance of the MSLE technique, the authors conducted experiments on the UCI-HAR dataset, which comprises 561 features, and reduced the feature space by 10 to 90%. Our results demonstrate that even after reducing the feature space by 90%, the Support Vector Machine (SVM) maintains an error rate of 2.72%. Moreover, the authors observe that the SVM exhibits an accuracy of 96.69% with an 80% reduction in the overall feature space.
Online Matching: A Real-time Bandit System for Large-scale Recommendations
Authors: Xinyang Yi, Shao-Chuan Wang, Ruining He, Hariharan Chandrasekaran, Charles Wu, Lukasz Heldt, Lichan Hong, Minmin Chen, Ed H. Chi
Date: 2023-07-29 00:00:00
Tasks: Multi-Armed Bandits, Recommendation Systems

The last decade has witnessed many successes of deep learning-based models for industry-scale recommender systems. These models are typically trained offline in a batch manner. While being effective in capturing users' past interactions with recommendation platforms, batch learning suffers from long model-update latency and is vulnerable to system biases, making it hard to adapt to distribution shift and explore new items or user interests. Although online learning-based approaches (e.g., multi-armed bandits) have demonstrated promising theoretical results in tackling these challenges, their practical real-time implementation in large-scale recommender systems remains limited. First, the scalability of online approaches in servicing a massive online traffic while ensuring timely updates of bandit parameters poses a significant challenge. Additionally, exploring uncertainty in recommender systems can easily result in unfavorable user experience, highlighting the need for devising intricate strategies that effectively balance the trade-off between exploitation and exploration. In this paper, we introduce Online Matching: a scalable closed-loop bandit system learning from users' direct feedback on items in real time. We present a hybrid "offline + online" approach for constructing this system, accompanied by a comprehensive exposition of the end-to-end system architecture. We propose Diag-LinUCB -- a novel extension of the LinUCB algorithm -- to enable distributed updates of bandits parameter in a scalable and timely manner. We conduct live experiments in YouTube and show that Online Matching is able to enhance the capabilities of fresh content discovery and item exploration in the present platform.
First-order Policy Optimization for Robust Policy Evaluation
Authors: Yan Li, Guanghui Lan
Date: 2023-07-29 00:00:00

We adopt a policy optimization viewpoint towards policy evaluation for robust Markov decision process with $\mathrm{s}$-rectangular ambiguity sets. The developed method, named first-order policy evaluation (FRPE), provides the first unified framework for robust policy evaluation in both deterministic (offline) and stochastic (online) settings, with either tabular representation or generic function approximation. In particular, we establish linear convergence in the deterministic setting, and $\tilde{\mathcal{O}}(1/\epsilon^2)$ sample complexity in the stochastic setting. FRPE also extends naturally to evaluating the robust state-action value function with $(\mathrm{s}, \mathrm{a})$-rectangular ambiguity sets. We discuss the application of the developed results for stochastic policy optimization of large-scale robust MDPs.
Explaining Full-disk Deep Learning Model for Solar Flare Prediction using Attribution Methods
Authors: Chetraj Pandey, Rafal A. Angryk, Berkay Aydin
Date: 2023-07-29 00:00:00
Tasks: Data Augmentation, Prediction, Solar Flare Prediction

This paper contributes to the growing body of research on deep learning methods for solar flare prediction, primarily focusing on highly overlooked near-limb flares and utilizing the attribution methods to provide a post hoc qualitative explanation of the model's predictions. We present a solar flare prediction model, which is trained using hourly full-disk line-of-sight magnetogram images and employs a binary prediction mode to forecast $\geq$M-class flares that may occur within the following 24-hour period. To address the class imbalance, we employ a fusion of data augmentation and class weighting techniques; and evaluate the overall performance of our model using the true skill statistic (TSS) and Heidke skill score (HSS). Moreover, we applied three attribution methods, namely Guided Gradient-weighted Class Activation Mapping, Integrated Gradients, and Deep Shapley Additive Explanations, to interpret and cross-validate our model's predictions with the explanations. Our analysis revealed that full-disk prediction of solar flares aligns with characteristics related to active regions (ARs). In particular, the key findings of this study are: (1) our deep learning models achieved an average TSS=0.51 and HSS=0.35, and the results further demonstrate a competent capability to predict near-limb solar flares and (2) the qualitative analysis of the model explanation indicates that our model identifies and uses features associated with ARs in central and near-limb locations from full-disk magnetograms to make corresponding predictions. In other words, our models learn the shape and texture-based characteristics of flaring ARs even at near-limb areas, which is a novel and critical capability with significant implications for operational forecasting.