pwc-archive/papers-with-abstracts huggingface dataset:
Hype or Heuristic? Quantum Reinforcement Learning for Join Order Optimisation
Authors: Maja Franz, Tobias Winker, Sven Groppe, Wolfgang Mauerer
Date: 2024-05-13 00:00:00
Tasks: Low-latency processing, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Identifying optimal join orders (JOs) stands out as a key challenge in database research and engineering. Owing to the large search space, established classical methods rely on approximations and heuristics. Recent efforts have successfully explored reinforcement learning (RL) for JO. Likewise, quantum versions of RL have received considerable scientific attention. Yet, it is an open question if they can achieve sustainable, overall practical advantages with improved quantum processors. In this paper, we present a novel approach that uses quantum reinforcement learning (QRL) for JO based on a hybrid variational quantum ansatz. It is able to handle general bushy join trees instead of resorting to simpler left-deep variants as compared to approaches based on quantum(-inspired) optimisation, yet requires multiple orders of magnitudes fewer qubits, which is a scarce resource even for post-NISQ systems. Despite moderate circuit depth, the ansatz exceeds current NISQ capabilities, which requires an evaluation by numerical simulations. While QRL may not significantly outperform classical approaches in solving the JO problem with respect to result quality (albeit we see parity), we find a drastic reduction in required trainable parameters. This benefits practically relevant aspects ranging from shorter training times compared to classical RL, less involved classical optimisation passes, or better use of available training data, and fits data-stream and low-latency processing scenarios. Our comprehensive evaluation and careful discussion delivers a balanced perspective on possible practical quantum advantage, provides insights for future systemic approaches, and allows for quantitatively assessing trade-offs of quantum approaches for one of the most crucial problems of database management systems.
$α$VIL: Learning to Leverage Auxiliary Tasks for Multitask Learning
Authors: Rafael Kourdis, Gabriel Gordon-Hall, Philip John Gorinski
Date: 2024-05-13 00:00:00

Multitask Learning is a Machine Learning paradigm that aims to train a range of (usually related) tasks with the help of a shared model. While the goal is often to improve the joint performance of all training tasks, another approach is to focus on the performance of a specific target task, while treating the remaining ones as auxiliary data from which to possibly leverage positive transfer towards the target during training. In such settings, it becomes important to estimate the positive or negative influence auxiliary tasks will have on the target. While many ways have been proposed to estimate task weights before or during training they typically rely on heuristics or extensive search of the weighting space. We propose a novel method called $\alpha$-Variable Importance Learning ($\alpha$VIL) that is able to adjust task weights dynamically during model training, by making direct use of task-specific updates of the underlying model's parameters between training epochs. Experiments indicate that $\alpha$VIL is able to outperform other Multitask Learning approaches in a variety of settings. To our knowledge, this is the first attempt at making direct use of model updates for task weight estimation.
CAGES: Cost-Aware Gradient Entropy Search for Efficient Local Multi-Fidelity Bayesian Optimization
Authors: Wei-Ting Tang, Joel A. Paulson
Date: 2024-05-13 00:00:00
Tasks: Bayesian Optimization, Reinforcement Learning (RL)

Bayesian optimization (BO) is a popular approach for optimizing expensive-to-evaluate black-box objective functions. An important challenge in BO is its application to high-dimensional search spaces due in large part to the curse of dimensionality. One way to overcome this challenge is to focus on local BO methods that aim to efficiently learn gradients, which have shown strong empirical performance on a variety of high-dimensional problems including policy search in reinforcement learning (RL). However, current local BO methods assume access to only a single high-fidelity information source whereas, in many engineering and control problems, one has access to multiple cheaper approximations of the objective. We propose a novel algorithm, Cost-Aware Gradient Entropy Search (CAGES), for local BO of multi-fidelity black-box functions. CAGES makes no assumption about the relationship between different information sources, making it more flexible than other multi-fidelity methods. It also employs a new type of information-theoretic acquisition function, which enables systematic identification of samples that maximize the information gain about the unknown gradient per cost of the evaluation. We demonstrate CAGES can achieve significant performance improvements compared to other state-of-the-art methods on a variety of synthetic and benchmark RL problems.
Integrating supervised and unsupervised learning approaches to unveil critical process inputs
Authors: Paris Papavasileiou, Dimitrios G. Giovanis, Gabriele Pozzetti, Martin Kathrein, Christoph Czettl, Ioannis G. Kevrekidis, Andreas G. Boudouvis, Stéphane P. A. Bordas, Eleni D. Koronaki
Date: 2024-05-13 00:00:00

This study introduces a machine learning framework tailored to large-scale industrial processes characterized by a plethora of numerical and categorical inputs. The framework aims to (i) discern critical parameters influencing the output and (ii) generate accurate out-of-sample qualitative and quantitative predictions of production outcomes. Specifically, we address the pivotal question of the significance of each input in shaping the process outcome, using an industrial Chemical Vapor Deposition (CVD) process as an example. The initial objective involves merging subject matter expertise and clustering techniques exclusively on the process output, here, coating thickness measurements at various positions in the reactor. This approach identifies groups of production runs that share similar qualitative characteristics, such as film mean thickness and standard deviation. In particular, the differences of the outcomes represented by the different clusters can be attributed to differences in specific inputs, indicating that these inputs are critical for the production outcome. Leveraging this insight, we subsequently implement supervised classification and regression methods using the identified critical process inputs. The proposed methodology proves to be valuable in scenarios with a multitude of inputs and insufficient data for the direct application of deep learning techniques, providing meaningful insights into the underlying processes.
Neural Network Compression for Reinforcement Learning Tasks
Authors: Dmitry A. Ivanov, Denis A. Larionov, Oleg V. Maslennikov, Vladimir V. Voevodin
Date: 2024-05-13 00:00:00
Tasks: Neural Network Compression, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

In real applications of Reinforcement Learning (RL), such as robotics, low latency and energy efficient inference is very desired. The use of sparsity and pruning for optimizing Neural Network inference, and particularly to improve energy and latency efficiency, is a standard technique. In this work, we perform a systematic investigation of applying these optimization techniques for different RL algorithms in different RL environments, yielding up to a 400-fold reduction in the size of neural networks.
Secure Aggregation Meets Sparsification in Decentralized Learning
Authors: Sayan Biswas, Anne-Marie Kermarrec, Rafael Pires, Rishi Sharma, Milos Vujasinovic
Date: 2024-05-13 00:00:00

Decentralized learning (DL) faces increased vulnerability to privacy breaches due to sophisticated attacks on machine learning (ML) models. Secure aggregation is a computationally efficient cryptographic technique that enables multiple parties to compute an aggregate of their private data while keeping their individual inputs concealed from each other and from any central aggregator. To enhance communication efficiency in DL, sparsification techniques are used, selectively sharing only the most crucial parameters or gradients in a model, thereby maintaining efficiency without notably compromising accuracy. However, applying secure aggregation to sparsified models in DL is challenging due to the transmission of disjoint parameter sets by distinct nodes, which can prevent masks from canceling out effectively. This paper introduces CESAR, a novel secure aggregation protocol for DL designed to be compatible with existing sparsification mechanisms. CESAR provably defends against honest-but-curious adversaries and can be formally adapted to counteract collusion between them. We provide a foundational understanding of the interaction between the sparsification carried out by the nodes and the proportion of the parameters shared under CESAR in both colluding and non-colluding environments, offering analytical insight into the working and applicability of the protocol. Experiments on a network with 48 nodes in a 3-regular topology show that with random subsampling, CESAR is always within 0.5% accuracy of decentralized parallel stochastic gradient descent (D-PSGD), while adding only 11% of data overhead. Moreover, it surpasses the accuracy on TopK by up to 0.3% on independent and identically distributed (IID) data.
Class-wise Activation Unravelling the Engima of Deep Double Descent
Authors: Yufei Gu
Date: 2024-05-13 00:00:00

Double descent presents a counter-intuitive aspect within the machine learning domain, and researchers have observed its manifestation in various models and tasks. While some theoretical explanations have been proposed for this phenomenon in specific contexts, an accepted theory for its occurring mechanism in deep learning remains yet to be established. In this study, we revisited the phenomenon of double descent and discussed the conditions of its occurrence. This paper introduces the concept of class-activation matrices and a methodology for estimating the effective complexity of functions, on which we unveil that over-parameterized models exhibit more distinct and simpler class patterns in hidden activations compared to under-parameterized ones. We further looked into the interpolation of noisy labelled data among clean representations and demonstrated overfitting w.r.t. expressive capacity. By comprehensively analysing hypotheses and presenting corresponding empirical evidence that either validates or contradicts these hypotheses, we aim to provide fresh insights into the phenomenon of double descent and benign over-parameterization and facilitate future explorations. By comprehensively studying different hypotheses and the corresponding empirical evidence either supports or challenges these hypotheses, our goal is to offer new insights into the phenomena of double descent and benign over-parameterization, thereby enabling further explorations in the field. The source code is available at https://github.com/Yufei-Gu-451/sparse-generalization.git.
Constructing a BPE Tokenization DFA
Authors: Martin Berglund, Willeke Martens, Brink van der Merwe
Date: 2024-05-13 00:00:00

Many natural language processing systems operate over tokenizations of text to address the open-vocabulary problem. In this paper, we give and analyze an algorithm for the efficient construction of deterministic finite automata (DFA) designed to operate directly on tokenizations produced by the popular byte pair encoding (BPE) technique. This makes it possible to apply many existing techniques and algorithms to the tokenized case, such as pattern matching, equivalence checking of tokenization dictionaries, and composing tokenized languages in various ways. The construction preserves some key properties of the automaton, and we use this to establish asymptotic bounds on the state complexity of the automata that result. Finally, we demonstrate how to construct an input-deterministic (subsequential) string-to-string transducer which precisely describes the relationship between strings and their correct tokenizations.
Impact of white Gaussian internal noise on analog echo-state neural networks
Authors: Nadezhda Semenova
Date: 2024-05-13 00:00:00

In recent years, more and more works have appeared devoted to the analog (hardware) implementation of artificial neural networks, in which neurons and the connection between them are based not on computer calculations, but on physical principles. Such networks offer improved energy efficiency and, in some cases, scalability, but may be susceptible to internal noise. This paper studies the influence of noise on the functioning of recurrent networks using the example of trained echo state networks (ESNs). The most common reservoir connection matrices were chosen as various topologies of ESNs: random uniform and band matrices with different connectivity. White Gaussian noise was chosen as the influence, and according to the way of its introducing it was additive or multiplicative, as well as correlated or uncorrelated. In the paper, we show that the propagation of noise in reservoir is mainly controlled by the statistical properties of the output connection matrix, namely the mean and the mean square. Depending on these values, more correlated or uncorrelated noise accumulates in the network. We also show that there are conditions under which even noise with an intensity of $10^{-20}$ is already enough to completely lose the useful signal. In the article we show which types of noise are most critical for networks with different activation functions (hyperbolic tangent, sigmoid and linear) and if the network is self-closed.
Beyond traditional Magnetic Resonance processing with Artificial Intelligence
Authors: Amir Jahangiri, Vladislav Orekhov
Date: 2024-05-13 00:00:00

Smart signal processing approaches using Artificial Intelligence are gaining momentum in NMR applications. In this study, we demonstrate that AI offers new opportunities beyond tasks addressed by traditional techniques. We developed and trained several artificial neural networks in our new toolbox Magnetic Resonance with Artificial intelligence (MR-Ai) to solve three "impossible" problems: quadrature detection using only Echo (or Anti-Echo) modulation from the traditional Echo/Anti-Echo scheme; accessing uncertainty of signal intensity at each point in a spectrum processed by any given method; and defining a reference-free score for quantitative access of NMR spectrum quality. Our findings highlight the potential of AI techniques to revolutionize NMR processing and analysis.
Efficient Matrix Factorization Via Householder Reflections
Authors: Anirudh Dash, Aditya Siripuram
Date: 2024-05-13 00:00:00
Tasks: Dictionary Learning

Motivated by orthogonal dictionary learning problems, we propose a novel method for matrix factorization, where the data matrix $\mathbf{Y}$ is a product of a Householder matrix $\mathbf{H}$ and a binary matrix $\mathbf{X}$. First, we show that the exact recovery of the factors $\mathbf{H}$ and $\mathbf{X}$ from $\mathbf{Y}$ is guaranteed with $\Omega(1)$ columns in $\mathbf{Y}$ . Next, we show approximate recovery (in the $l\infty$ sense) can be done in polynomial time($O(np)$) with $\Omega(\log n)$ columns in $\mathbf{Y}$ . We hope the techniques in this work help in developing alternate algorithms for orthogonal dictionary learning.
Near-Optimal Regret in Linear MDPs with Aggregate Bandit Feedback
Authors: Asaf Cassel, Haipeng Luo, Aviv Rosenberg, Dmitry Sotnikov
Date: 2024-05-13 00:00:00
Tasks: Reinforcement Learning (RL)

In many real-world applications, it is hard to provide a reward signal in each step of a Reinforcement Learning (RL) process and more natural to give feedback when an episode ends. To this end, we study the recently proposed model of RL with Aggregate Bandit Feedback (RL-ABF), where the agent only observes the sum of rewards at the end of an episode instead of each reward individually. Prior work studied RL-ABF only in tabular settings, where the number of states is assumed to be small. In this paper, we extend ABF to linear function approximation and develop two efficient algorithms with near-optimal regret guarantees: a value-based optimistic algorithm built on a new randomization technique with a Q-functions ensemble, and a policy optimization algorithm that uses a novel hedging scheme over the ensemble.
De novo antibody design with SE(3) diffusion
Authors: Daniel Cutting, Frédéric A. Dreyer, David Errington, Constantin Schneider, Charlotte M. Deane
Date: 2024-05-13 00:00:00

We introduce IgDiff, an antibody variable domain diffusion model based on a general protein backbone diffusion framework which was extended to handle multiple chains. Assessing the designability and novelty of the structures generated with our model, we find that IgDiff produces highly designable antibodies that can contain novel binding regions. The backbone dihedral angles of sampled structures show good agreement with a reference antibody distribution. We verify these designed antibodies experimentally and find that all express with high yield. Finally, we compare our model with a state-of-the-art generative backbone diffusion model on a range of antibody design tasks, such as the design of the complementarity determining regions or the pairing of a light chain to an existing heavy chain, and show improved properties and designability.
Analysis of the rate of convergence of an over-parametrized convolutional neural network image classifier learned by gradient descent
Authors: Michael Kohler, Adam Krzyzak, Benjamin Walter
Date: 2024-05-13 00:00:00
Tasks: image-classification, Image Classification

Image classification based on over-parametrized convolutional neural networks with a global average-pooling layer is considered. The weights of the network are learned by gradient descent. A bound on the rate of convergence of the difference between the misclassification risk of the newly introduced convolutional neural network estimate and the minimal possible value is derived.
Transferable Neural Wavefunctions for Solids
Authors: Leon Gerard, Michael Scherbela, Halvard Sutterud, Matthew Foulkes, Philipp Grohs
Date: 2024-05-13 00:00:00
Tasks: Variational Monte Carlo

Deep-Learning-based Variational Monte Carlo (DL-VMC) has recently emerged as a highly accurate approach for finding approximate solutions to the many-electron Schr\"odinger equation. Despite its favorable scaling with the number of electrons, $\mathcal{O}(n_\text{el}^{4})$, the practical value of DL-VMC is limited by the high cost of optimizing the neural network weights for every system studied. To mitigate this problem, recent research has proposed optimizing a single neural network across multiple systems, reducing the cost per system. Here we extend this approach to solids, where similar but distinct calculations using different geometries, boundary conditions, and supercell sizes are often required. We show how to optimize a single ansatz across all of these variations, reducing the required number of optimization steps by an order of magnitude. Furthermore, we exploit the transfer capabilities of a pre-trained network. We successfully transfer a network, pre-trained on 2x2x2 supercells of LiH, to 3x3x3 supercells. This reduces the number of optimization steps required to simulate the large system by a factor of 50 compared to previous work.
Coding historical causes of death data with Large Language Models
Authors: Bjørn Pedersen, Maisha Islam, Doris Tove Kristoffersen, Lars Ailo Bongo, Eilidh Garrett, Alice Reid, Hilde Sommerseth
Date: 2024-05-13 00:00:00

This paper investigates the feasibility of using pre-trained generative Large Language Models (LLMs) to automate the assignment of ICD-10 codes to historical causes of death. Due to the complex narratives often found in historical causes of death, this task has traditionally been manually performed by coding experts. We evaluate the ability of GPT-3.5, GPT-4, and Llama 2 LLMs to accurately assign ICD-10 codes on the HiCaD dataset that contains causes of death recorded in the civil death register entries of 19,361 individuals from Ipswich, Kilmarnock, and the Isle of Skye from the UK between 1861-1901. Our findings show that GPT-3.5, GPT-4, and Llama 2 assign the correct code for 69%, 83%, and 40% of causes, respectively. However, we achieve a maximum accuracy of 89% by standard machine learning techniques. All LLMs performed better for causes of death that contained terms still in use today, compared to archaic terms. Also they perform better for short causes (1-2 words) compared to longer causes. LLMs therefore do not currently perform well enough for historical ICD-10 code assignment tasks. We suggest further fine-tuning or alternative frameworks to achieve adequate performance.
Distributed High-Dimensional Quantile Regression: Estimation Efficiency and Support Recovery
Authors: Caixing Wang, Ziliang Shen
Date: 2024-05-13 00:00:00
Tasks: quantile regression, regression

In this paper, we focus on distributed estimation and support recovery for high-dimensional linear quantile regression. Quantile regression is a popular alternative tool to the least squares regression for robustness against outliers and data heterogeneity. However, the non-smoothness of the check loss function poses big challenges to both computation and theory in the distributed setting. To tackle these problems, we transform the original quantile regression into the least-squares optimization. By applying a double-smoothing approach, we extend a previous Newton-type distributed approach without the restrictive independent assumption between the error term and covariates. An efficient algorithm is developed, which enjoys high computation and communication efficiency. Theoretically, the proposed distributed estimator achieves a near-oracle convergence rate and high support recovery accuracy after a constant number of iterations. Extensive experiments on synthetic examples and a real data application further demonstrate the effectiveness of the proposed method.
Accelerating the Evolution of Personalized Automated Lane Change through Lesson Learning
Authors: Jia Hu, Mingyue Lei, Haoran Wang, Zeyu Liu, Fan Yang
Date: 2024-05-13 00:00:00
Tasks: Computational Efficiency, Model Predictive Control, Trajectory Planning

Personalization is crucial for the widespread adoption of advanced driver assistance system. To match up with each user's preference, the online evolution capability is a must. However, conventional evolution methods learn from naturalistic driving data, which requires a lot computing power and cannot be applied online. To address this challenge, this paper proposes a lesson learning approach: learning from driver's takeover interventions. By leveraging online takeover data, the driving zone is generated to ensure perceived safety using Gaussian discriminant analysis. Real-time corrections to trajectory planning rewards are enacted through apprenticeship learning. Guided by the objective of optimizing rewards within the constraints of the driving zone, this approach employs model predictive control for trajectory planning. This lesson learning framework is highlighted for its faster evolution capability, adeptness at experience accumulating, assurance of perceived safety, and computational efficiency. Simulation results demonstrate that the proposed system consistently achieves a successful customization without further takeover interventions. Accumulated experience yields a 24% enhancement in evolution efficiency. The average number of learning iterations is only 13.8. The average computation time is 0.08 seconds.