pwc-archive/papers-with-abstracts huggingface dataset:
Active Learning with Variational Quantum Circuits for Quantum Process Tomography
Authors: Jiaqi Yang, Xiaohua Xu, Wei Xie
Date: 2024-12-30 00:00:00
Tasks: Active Learning, Diagnostic, Informativeness

Quantum process tomography (QPT), used for reconstruction of an unknown quantum process from measurement data, is a fundamental tool for the diagnostic and full characterization of quantum systems. It relies on querying a set of quantum states as input to the quantum process. Previous works commonly use a straightforward strategy to select a set of quantum states randomly, overlooking differences in informativeness among quantum states. Since querying the quantum system requires multiple experiments that can be prohibitively costly, it is always the case that there are not enough quantum states for high-quality reconstruction. In this paper, we propose a general framework for active learning (AL) to adaptively select a set of informative quantum states that improves the reconstruction most efficiently. In particular, we introduce a learning framework that leverages the widely-used variational quantum circuits (VQCs) to perform the QPT task and integrate our AL algorithms into the query step. We design and evaluate three various types of AL algorithms: committee-based, uncertainty-based, and diversity-based, each exhibiting distinct advantages in terms of performance and computational cost. Additionally, we provide a guideline for selecting algorithms suitable for different scenarios. Numerical results demonstrate that our algorithms achieve significantly improved reconstruction compared to the baseline method that selects a set of quantum states randomly. Moreover, these results suggest that active learning based approaches are applicable to other complicated learning tasks in large-scale quantum information processing.
Uncertainty-Aware Out-of-Distribution Detection with Gaussian Processes
Authors: Yang Chen, Chih-Li Sung, Arpan Kusari, Xiaoyang Song, Wenbo Sun
Date: 2024-12-30 00:00:00
Tasks: Gaussian Processes, image-classification, Image Classification, Out-of-Distribution Detection, Uncertainty Quantification

Deep neural networks (DNNs) are often constructed under the closed-world assumption, which may fail to generalize to the out-of-distribution (OOD) data. This leads to DNNs producing overconfident wrong predictions and can result in disastrous consequences in safety-critical applications. Existing OOD detection methods mainly rely on curating a set of OOD data for model training or hyper-parameter tuning to distinguish OOD data from training data (also known as in-distribution data or InD data). However, OOD samples are not always available during the training phase in real-world applications, hindering the OOD detection accuracy. To overcome this limitation, we propose a Gaussian-process-based OOD detection method to establish a decision boundary based on InD data only. The basic idea is to perform uncertainty quantification of the unconstrained softmax scores of a DNN via a multi-class Gaussian process (GP), and then define a score function to separate InD and potential OOD data based on their fundamental differences in the posterior predictive distribution from the GP. Two case studies on conventional image classification datasets and real-world image datasets are conducted to demonstrate that the proposed method outperforms the state-of-the-art OOD detection methods when OOD samples are not observed in the training phase.
Rethinking Aleatoric and Epistemic Uncertainty
Authors: Freddie Bickford Smith, Jannik Kossen, Eleanor Trollope, Mark van der Wilk, Adam Foster, Tom Rainforth
Date: 2024-12-30 00:00:00

The ideas of aleatoric and epistemic uncertainty are widely used to reason about the probabilistic predictions of machine-learning models. We identify incoherence in existing discussions of these ideas and suggest this stems from the aleatoric-epistemic view being insufficiently expressive to capture all of the distinct quantities that researchers are interested in. To explain and address this we derive a simple delineation of different model-based uncertainties and the data-generating processes associated with training and evaluation. Using this in place of the aleatoric-epistemic view could produce clearer discourse as the field moves forward.
DoTA: Weight-Decomposed Tensor Adaptation for Large Language Models
Authors: Xiaolin Hu, Xiang Cheng, Peiyu Liu, Wei Liu, Jian Luan, Bin Wang, Yong liu
Date: 2024-12-30 00:00:00
Tasks: Arithmetic Reasoning, Quantization, Tensor Decomposition

Low-rank adaptation (LoRA) reduces the computational and memory demands of fine-tuning large language models (LLMs) by approximating updates with low-rank matrices. However, low-rank approximation in two-dimensional space fails to capture high-dimensional structures within the target matrix. Recently, tensor decomposition methods have been explored for fine-tuning LLMs, leveraging their ability to extract structured information. Yet, these approaches primarily rely on random initialization, and the impact of initialization on tensor adaptation remains underexplored. In this paper, we reveal that random initialization significantly diverges from the validation loss achieved by full fine-tuning. To address this, we propose Weight-Decomposed Tensor Adaptation (DoTA), which leverages the Matrix Product Operator (MPO) decomposition of pre-trained weights for effective initialization in fine-tuning LLMs. Additionally, we introduce QDoTA, a quantized version of DoTA designed for 4-bit quantization. Experiments on commonsense and arithmetic reasoning tasks show that DoTA outperforms random initialization methods with fewer parameters. QDoTA further reduces memory consumption and achieves comparable performance to DoTA on commonsense reasoning tasks. We will release our code to support future research.
CF-CGN: Channel Fingerprints Extrapolation for Multi-band Massive MIMO Transmission based on Cycle-Consistent Generative Networks
Authors: Chenjie Xie, Li You, Zhenzhou Jin, Jinke Tang, Xiqi Gao, Xiang-Gen Xia
Date: 2024-12-30 00:00:00

Multi-band massive multiple-input multiple-output (MIMO) communication can promote the cooperation of licensed and unlicensed spectra, effectively enhancing spectrum efficiency for Wi-Fi and other wireless systems. As an enabler for multi-band transmission, channel fingerprints (CF), also known as the channel knowledge map or radio environment map, are used to assist channel state information (CSI) acquisition and reduce computational complexity. In this paper, we propose CF-CGN (Channel Fingerprints with Cycle-consistent Generative Networks) to extrapolate CF for multi-band massive MIMO transmission where licensed and unlicensed spectra cooperate to provide ubiquitous connectivity. Specifically, we first model CF as a multichannel image and transform the extrapolation problem into an image translation task, which converts CF from one frequency to another by exploring the shared characteristics of statistical CSI in the beam domain. Then, paired generative networks are designed and coupled by variable-weight cycle consistency losses to fit the reciprocal relationship at different bands. Matched with the coupled networks, a joint training strategy is developed accordingly, supporting synchronous optimization of all trainable parameters. During the inference process, we also introduce a refining scheme to improve the extrapolation accuracy based on the resolution of CF. Numerical results illustrate that our proposed CF-CGN can achieve bidirectional extrapolation with an error of 5-17 dB lower than the benchmarks in different communication scenarios, demonstrating its excellent generalization ability. We further show that the sum rate performance assisted by CF-CGN-based CF is close to that with perfect CSI for multi-band massive MIMO transmission.
Machine Learning of Slow Collective Variables and Enhanced Sampling via Spatial Techniques
Authors: Tuğçe Gökdemir, Jakub Rydzewski
Date: 2024-12-30 00:00:00

Understanding the long-time dynamics of complex physical processes depends on our ability to recognize patterns. To simplify the description of these processes, we often introduce a set of reaction coordinates, customarily referred to as collective variables (CVs). The quality of these CVs heavily impacts our comprehension of the dynamics, often influencing the estimates of thermodynamics and kinetics from atomistic simulations. Consequently, identifying CVs poses a fundamental challenge in chemical physics. Recently, significant progress was made by leveraging the predictive ability of unsupervised machine learning techniques to determine CVs. Many of these techniques require temporal information to learn slow CVs that correspond to the long timescale behavior of the studied process. Here, however, we specifically focus on techniques that can identify CVs corresponding to the slowest transitions between states without needing temporal trajectories as input, instead using the spatial characteristics of the data. We discuss the latest developments in this category of techniques and briefly discuss potential directions for thermodynamics-informed spatial learning of slow CVs.
Acquisition-Independent Deep Learning for Quantitative MRI Parameter Estimation using Neural Controlled Differential Equations
Authors: Daan Kuppens, Sebastiano Barbieri, Daisy van den Berg, Pepijn Schouten, Harriet C. Thoeny, Myrte Wennen, Oliver J. Gurney-Champion
Date: 2024-12-30 00:00:00
Tasks: Deep Learning, parameter estimation, Quantitative MRI

Deep learning has proven to be a suitable alternative to least-squares (LSQ) fitting for parameter estimation in various quantitative MRI (QMRI) models. However, current deep learning implementations are not robust to changes in MR acquisition protocols. In practice, QMRI acquisition protocols differ substantially between different studies and clinical settings. The lack of generalizability and adoptability of current deep learning approaches for QMRI parameter estimation impedes the implementation of these algorithms in clinical trials and clinical practice. Neural Controlled Differential Equations (NCDEs) allow for the sampling of incomplete and irregularly sampled data with variable length, making them ideal for use in QMRI parameter estimation. In this study, we show that NCDEs can function as a generic tool for the accurate prediction of QMRI parameters, regardless of QMRI sequence length, configuration of independent variables and QMRI forward model (variable flip angle T1-mapping, intravoxel incoherent motion MRI, dynamic contrast-enhanced MRI). NCDEs achieved lower mean squared error than LSQ fitting in low-SNR simulations and in vivo in challenging anatomical regions like the abdomen and leg, but this improvement was no longer evident at high SNR. NCDEs reduce estimation error interquartile range without increasing bias, particularly under conditions of high uncertainty. These findings suggest that NCDEs offer a robust approach for reliable QMRI parameter estimation, especially in scenarios with high uncertainty or low image quality. We believe that with NCDEs, we have solved one of the main challenges for using deep learning for QMRI parameter estimation in a broader clinical and research setting.
Isoperimetry is All We Need: Langevin Posterior Sampling for RL with Sublinear Regret
Authors: Emilio Jorge, Christos Dimitrakakis, Debabrota Basu
Date: 2024-12-30 00:00:00
Tasks: All, Reinforcement Learning (RL)

In Reinforcement Learning (RL) theory, we impose restrictive assumptions to design an algorithm with provably sublinear regret. Common assumptions, like linear or RKHS models, and Gaussian or log-concave posteriors over the models, do not explain practical success of RL across a wider range of distributions and models. Thus, we study how to design RL algorithms with sublinear regret for isoperimetric distributions, specifically the ones satisfying the Log-Sobolev Inequality (LSI). LSI distributions include the standard setups of RL and others, such as many non-log-concave and perturbed distributions. First, we show that the Posterior Sampling-based RL (PSRL) yields sublinear regret if the data distributions satisfy LSI under some mild additional assumptions. Also, when we cannot compute or sample from an exact posterior, we propose a Langevin sampling-based algorithm design: LaPSRL. We show that LaPSRL achieves order optimal regret and subquadratic complexity per episode. Finally, we deploy LaPSRL with a Langevin sampler -- SARAH-LD, and test it for different bandit and MDP environments. Experimental results validate the generality of LaPSRL across environments and its competitive performance with respect to the baselines.
TimeRAF: Retrieval-Augmented Foundation model for Zero-shot Time Series Forecasting
Authors: Huanyu Zhang, Chang Xu, Yi-Fan Zhang, Zhang Zhang, Liang Wang, Jiang Bian, Tieniu Tan
Date: 2024-12-30 00:00:00
Tasks: RAG, Retrieval, Retrieval-augmented Generation, Time Series, Time Series Forecasting, Zero-Shot Learning

Time series forecasting plays a crucial role in data mining, driving rapid advancements across numerous industries. With the emergence of large models, time series foundation models (TSFMs) have exhibited remarkable generalization capabilities, such as zero-shot learning, through large-scale pre-training. Meanwhile, Retrieval-Augmented Generation (RAG) methods have been widely employed to enhance the performance of foundation models on unseen data, allowing models to access to external knowledge. In this paper, we introduce TimeRAF, a Retrieval-Augmented Forecasting model that enhance zero-shot time series forecasting through retrieval-augmented techniques. We develop customized time series knowledge bases that are tailored to the specific forecasting tasks. TimeRAF employs an end-to-end learnable retriever to extract valuable information from the knowledge base. Additionally, we propose Channel Prompting for knowledge integration, which effectively extracts relevant information from the retrieved knowledge along the channel dimension. Extensive experiments demonstrate the effectiveness of our model, showing significant improvement across various domains and datasets.
Robust Matrix Completion for Discrete Rating-Scale Data
Authors: Aurore Archimbaud, Andreas Alfons, Ines Wilms
Date: 2024-12-30 00:00:00
Tasks: Matrix Completion, Recommendation Systems

Matrix completion has gained considerable interest in recent years. The goal of matrix completion is to predict the unknown entries of a partially observed matrix using its known entries. Although common applications feature discrete rating-scale data, such as user-product rating matrices in recommender systems or surveys in the social and behavioral sciences, methods for matrix completion are almost always designed for and studied in the context of continuous data. Furthermore, only a small subset of the literature considers matrix completion in the presence of corrupted observations despite their common occurrence in practice. Examples include attacks on recommender systems (i.e., malicious users deliberately manipulating ratings to influence the recommender system to their advantage), or careless respondents in surveys (i.e., respondents providing answers irrespective of what the survey asks of them due to a lack of attention). We introduce a matrix completion algorithm that is tailored towards the discrete nature of rating-scale data and robust to the presence of corrupted observations. In addition, we investigate the performance of the proposed method and its competitors with discrete rating-scale (rather than continuous) data as well as under various missing data mechanisms and types of corrupted observations.
FastCHGNet: Training one Universal Interatomic Potential to 1.5 Hours with 32 GPUs
Authors: Yuanchang Zhou, Siyu Hu, Chen Wang, Lin-Wang Wang, Guangming Tan, Weile Jia
Date: 2024-12-30 00:00:00
Tasks: GPU, Graph Neural Network, Property Prediction

Graph neural network universal interatomic potentials (GNN-UIPs) have demonstrated remarkable generalization and transfer capabilities in material discovery and property prediction. These models can accelerate molecular dynamics (MD) simulation by several orders of magnitude while maintaining \textit{ab initio} accuracy, making them a promising new paradigm in material simulations. One notable example is Crystal Hamiltonian Graph Neural Network (CHGNet), pretrained on the energies, forces, stresses, and magnetic moments from the MPtrj dataset, representing a state-of-the-art GNN-UIP model for charge-informed MD simulations. However, training the CHGNet model is time-consuming(8.3 days on one A100 GPU) for three reasons: (i) requiring multi-layer propagation to reach more distant atom information, (ii) requiring second-order derivatives calculation to finish weights updating and (iii) the implementation of reference CHGNet does not fully leverage the computational capabilities. This paper introduces FastCHGNet, an optimized CHGNet, with three contributions: Firstly, we design innovative Force/Stress Readout modules to decompose Force/Stress prediction. Secondly, we adopt massive optimizations such as kernel fusion, redundancy bypass, etc, to exploit GPU computation power sufficiently. Finally, we extend CHGNet to support multiple GPUs and propose a load-balancing technique to enhance GPU utilization. Numerical results show that FastCHGNet reduces memory footprint by a factor of 3.59. The final training time of FastCHGNet can be decreased to \textbf{1.53 hours} on 32 GPUs without sacrificing model accuracy.
Accelerating Energy-Efficient Federated Learning in Cell-Free Networks with Adaptive Quantization
Authors: Afsaneh Mahmoudi, Ming Xiao, Emil Björnson
Date: 2024-12-30 00:00:00
Tasks: Federated Learning, Quantization

Federated Learning (FL) enables clients to share learning parameters instead of local data, reducing communication overhead. Traditional wireless networks face latency challenges with FL. In contrast, Cell-Free Massive MIMO (CFmMIMO) can serve multiple clients on shared resources, boosting spectral efficiency and reducing latency for large-scale FL. However, clients' communication resource limitations can hinder the completion of the FL training. To address this challenge, we propose an energy-efficient, low-latency FL framework featuring optimized uplink power allocation for seamless client-server collaboration. Our framework employs an adaptive quantization scheme, dynamically adjusting bit allocation for local gradient updates to reduce communication costs. We formulate a joint optimization problem covering FL model updates, local iterations, and power allocation, solved using sequential quadratic programming (SQP) to balance energy and latency. Additionally, clients use the AdaDelta method for local FL model updates, enhancing local model convergence compared to standard SGD, and we provide a comprehensive analysis of FL convergence with AdaDelta local updates. Numerical results show that, within the same energy and latency budgets, our power allocation scheme outperforms the Dinkelbach and max-sum rate methods by increasing the test accuracy up to $7$\% and $19$\%, respectively. Moreover, for the three power allocation methods, our proposed quantization scheme outperforms AQUILA and LAQ by increasing test accuracy by up to $36$\% and $35$\%, respectively.
Enhancing Privacy in Federated Learning through Quantum Teleportation Integration
Authors: Koffka Khan
Date: 2024-12-30 00:00:00
Tasks: Federated Learning

Federated learning enables collaborative model training across multiple clients without sharing raw data, thereby enhancing privacy. However, the exchange of model updates can still expose sensitive information. Quantum teleportation, a process that transfers quantum states between distant locations without physical transmission of the particles themselves, has recently been implemented in real-world networks. This position paper explores the potential of integrating quantum teleportation into federated learning frameworks to bolster privacy. By leveraging quantum entanglement and the no-cloning theorem, quantum teleportation ensures that data remains secure during transmission, as any eavesdropping attempt would be detectable. We propose a novel architecture where quantum teleportation facilitates the secure exchange of model parameters and gradients among clients and servers. This integration aims to mitigate risks associated with data leakage and adversarial attacks inherent in classical federated learning setups. We also discuss the practical challenges of implementing such a system, including the current limitations of quantum network infrastructure and the need for hybrid quantum-classical protocols. Our analysis suggests that, despite these challenges, the convergence of quantum communication technologies and federated learning presents a promising avenue for achieving unprecedented levels of privacy in distributed machine learning.
Joint Scoring Rules: Zero-Sum Competition Avoids Performative Prediction
Authors: Rubi Hudson
Date: 2024-12-30 00:00:00
Tasks: Decision Making

In a decision-making scenario, a principal could use conditional predictions from an expert agent to inform their choice. However, this approach would introduce a fundamental conflict of interest. An agent optimizing for predictive accuracy is incentivized to manipulate their principal towards more predictable actions, which prevents that principal from being able to deterministically select their true preference. We demonstrate that this impossibility result can be overcome through the joint evaluation of multiple agents. When agents are made to engage in zero-sum competition, their incentive to influence the action taken is eliminated, and the principal can identify and take the action they most prefer. We further prove that this zero-sum setup is unique, efficiently implementable, and applicable under stochastic choice. Experiments in a toy environment demonstrate that training on a zero-sum objective significantly enhances both predictive accuracy and principal utility, and can eliminate previously learned manipulative behavior.
AverageTime: Enhance Long-Term Time Series Forecasting with Simple Averaging
Authors: Gaoxiang Zhao, Li Zhou, Xiaoqiang Wang
Date: 2024-12-30 00:00:00
Tasks: Time Series, Time Series Analysis, Time Series Forecasting

Long-term time series forecasting focuses on leveraging historical data to predict future trends. The core challenge lies in effectively modeling dependencies both within sequences and channels. Convolutional Neural Networks and Linear models often excel in sequence modeling but frequently fall short in capturing complex channel dependencies. In contrast, Transformer-based models, with their attention mechanisms applied to both sequences and channels, have demonstrated strong predictive performance. Our research proposes a new approach for capturing sequence and channel dependencies: AverageTime, an exceptionally simple yet effective structure. By employing mixed channel embedding and averaging operations, AverageTime separately captures correlations for sequences and channels through channel mapping and result averaging. In addition, we integrate clustering methods to further accelerate the model's training process. Experiments on real-world datasets demonstrate that AverageTime surpasses state-of-the-art models in predictive performance while maintaining efficiency comparable to lightweight linear models. This provides a new and effective framework for modeling long time series.