pwc-archive/papers-with-abstracts huggingface dataset:
A multi-source data power load forecasting method using attention mechanism-based parallel cnn-gru
Authors: Chao Min, Yijia Wang, Bo Zhang, Xin Ma, Junyi Cui
Date: 2024-09-26 00:00:00
Tasks: Learning Theory, Load Forecasting

Accurate power load forecasting is crucial for improving energy efficiency and ensuring power supply quality. Considering the power load forecasting problem involves not only dynamic factors like historical load variations but also static factors such as climate conditions that remain constant over specific periods. From the model-agnostic perspective, this paper proposes a parallel structure network to extract important information from both dynamic and static data. Firstly, based on complexity learning theory, it is demonstrated that models integrated through parallel structures exhibit superior generalization abilities compared to individual base learners. Additionally, the higher the independence between base learners, the stronger the generalization ability of the parallel structure model. This suggests that the structure of machine learning models inherently contains significant information. Building on this theoretical foundation, a parallel convolutional neural network (CNN)-gate recurrent unit (GRU) attention model (PCGA) is employed to address the power load forecasting issue, aiming to effectively integrate the influences of dynamic and static features. The CNN module is responsible for capturing spatial characteristics from static data, while the GRU module captures long-term dependencies in dynamic time series data. The attention layer is designed to focus on key information from the spatial-temporal features extracted by the parallel CNN-GRU. To substantiate the advantages of the parallel structure model in extracting and integrating multi-source information, a series of experiments are conducted.
A method for identifying causality in the response of nonlinear dynamical systems
Authors: Joseph Massingham, Ole Nielsen, Tore Butlin
Date: 2024-09-26 00:00:00

Predicting the response of nonlinear dynamical systems subject to random, broadband excitation is important across a range of scientific disciplines, such as structural dynamics and neuroscience. Building data-driven models requires experimental measurements of the system input and output, but it can be difficult to determine whether inaccuracies in the model stem from modelling errors or noise. This paper presents a novel method to identify the causal component of the input-output data from measurements of a system in the presence of output noise, as a function of frequency, without needing a high fidelity model. An output prediction, calculated using an available model, is optimally combined with noisy measurements of the output to predict the input to the system. The parameters of the algorithm balance the two output signals and are utilised to calculate a nonlinear coherence metric as a measure of causality. This method is applicable to a broad class of nonlinear dynamical systems. There are currently no solutions to this problem in the absence of a complete benchmark model.
How Feature Learning Can Improve Neural Scaling Laws
Authors: Blake Bordelon, Alexander Atanasov, Cengiz Pehlevan
Date: 2024-09-26 00:00:00

We develop a solvable model of neural scaling laws beyond the kernel limit. Theoretical analysis of this model shows how performance scales with model size, training time, and the total amount of available data. We identify three scaling regimes corresponding to varying task difficulties: hard, easy, and super easy tasks. For easy and super-easy target functions, which lie in the reproducing kernel Hilbert space (RKHS) defined by the initial infinite-width Neural Tangent Kernel (NTK), the scaling exponents remain unchanged between feature learning and kernel regime models. For hard tasks, defined as those outside the RKHS of the initial NTK, we demonstrate both analytically and empirically that feature learning can improve scaling with training time and compute, nearly doubling the exponent for hard tasks. This leads to a different compute optimal strategy to scale parameters and training time in the feature learning regime. We support our finding that feature learning improves the scaling law for hard tasks but not for easy and super-easy tasks with experiments of nonlinear MLPs fitting functions with power-law Fourier spectra on the circle and CNNs learning vision tasks.
AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein Thermodynamics
Authors: Antonio Mirarchi, Raul P. Pelaez, Guillem Simeon, Gianni de Fabritiis
Date: 2024-09-26 00:00:00
Tasks: All

All-atom molecular simulations offer detailed insights into macromolecular phenomena, but their substantial computational cost hinders the exploration of complex biological processes. We introduce Advanced Machine-learning Atomic Representation Omni-force-field (AMARO), a new neural network potential (NNP) that combines an O(3)-equivariant message-passing neural network architecture, TensorNet, with a coarse-graining map that excludes hydrogen atoms. AMARO demonstrates the feasibility of training coarser NNP, without prior energy terms, to run stable protein dynamics with scalability and generalization capabilities.
Ordinary Differential Equations for Enhanced 12-Lead ECG Generation
Authors: Yakir Yehuda, Kira Radinsky
Date: 2024-09-26 00:00:00

In the realm of artificial intelligence, the generation of realistic training data for supervised learning tasks presents a significant challenge. This is particularly true in the synthesis of electrocardiograms (ECGs), where the objective is to develop a synthetic 12-lead ECG model. The primary complexity of this task stems from accurately modeling the intricate biological and physiological interactions among different ECG leads. Although mathematical process simulators have shed light on these dynamics, effectively incorporating this understanding into generative models is not straightforward. In this work, we introduce an innovative method that employs ordinary differential equations (ODEs) to enhance the fidelity of generating 12-lead ECG data. This approach integrates a system of ODEs that represent cardiac dynamics directly into the generative model's optimization process, allowing for the production of biologically plausible ECG training data that authentically reflects real-world variability and inter-lead dependencies. We conducted an empirical analysis of thousands of ECGs and found that incorporating cardiac simulation insights into the data generation process significantly improves the accuracy of heart abnormality classifiers trained on this synthetic 12-lead ECG data.
Physics-aligned Schrödinger bridge
Authors: Zeyu Li, Hongkun Dou, Shen Fang, Wang Han, Yue Deng, LiJun Yang
Date: 2024-09-26 00:00:00

The reconstruction of physical fields from sparse measurements is pivotal in both scientific research and engineering applications. Traditional methods are increasingly supplemented by deep learning models due to their efficacy in extracting features from data. However, except for the low accuracy on complex physical systems, these models often fail to comply with essential physical constraints, such as governing equations and boundary conditions. To overcome this limitation, we introduce a novel data-driven field reconstruction framework, termed the Physics-aligned Schr\"{o}dinger Bridge (PalSB). This framework leverages a diffusion Schr\"{o}dinger bridge mechanism that is specifically tailored to align with physical constraints. The PalSB approach incorporates a dual-stage training process designed to address both local reconstruction mapping and global physical principles. Additionally, a boundary-aware sampling technique is implemented to ensure adherence to physical boundary conditions. We demonstrate the effectiveness of PalSB through its application to three complex nonlinear systems: cylinder flow from Particle Image Velocimetry experiments, two-dimensional turbulence, and a reaction-diffusion system. The results reveal that PalSB not only achieves higher accuracy but also exhibits enhanced compliance with physical constraints compared to existing methods. This highlights PalSB's capability to generate high-quality representations of intricate physical interactions, showcasing its potential for advancing field reconstruction techniques.
Generative Modeling of Molecular Dynamics Trajectories
Authors: Bowen Jing, Hannes Stärk, Tommi Jaakkola, Bonnie Berger
Date: 2024-09-26 00:00:00

Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of molecular trajectories as a paradigm for learning flexible multi-task surrogate models of MD from data. By conditioning on appropriately chosen frames of the trajectory, we show such generative models can be adapted to diverse tasks such as forward simulation, transition path sampling, and trajectory upsampling. By alternatively conditioning on part of the molecular system and inpainting the rest, we also demonstrate the first steps towards dynamics-conditioned molecular design. We validate the full set of these capabilities on tetrapeptide simulations and show that our model can produce reasonable ensembles of protein monomers. Altogether, our work illustrates how generative modeling can unlock value from MD data towards diverse downstream tasks that are not straightforward to address with existing methods or even MD itself. Code is available at https://github.com/bjing2016/mdgen.
Continual learning with task specialist
Authors: Indu Solomon, Aye Phyu Phyu Aung, Uttam Kumar, Senthilnath Jayavelu
Date: 2024-09-26 00:00:00
Tasks: class-incremental learning, Class Incremental Learning, Continual Learning, Incremental Learning

Continual learning (CL) adapt the deep learning scenarios with timely updated datasets. However, existing CL models suffer from the catastrophic forgetting issue, where new knowledge replaces past learning. In this paper, we propose Continual Learning with Task Specialists (CLTS) to address the issues of catastrophic forgetting and limited labelled data in real-world datasets by performing class incremental learning of the incoming stream of data. The model consists of Task Specialists (T S) and Task Predictor (T P ) with pre-trained Stable Diffusion (SD) module. Here, we introduce a new specialist to handle a new task sequence and each T S has three blocks; i) a variational autoencoder (V AE) to learn the task distribution in a low dimensional latent space, ii) a K-Means block to perform data clustering and iii) Bootstrapping Language-Image Pre-training (BLIP ) model to generate a small batch of captions from the input data. These captions are fed as input to the pre-trained stable diffusion model (SD) for the generation of task samples. The proposed model does not store any task samples for replay, instead uses generated samples from SD to train the T P module. A comparison study with four SOTA models conducted on three real-world datasets shows that the proposed model outperforms all the selected baselines
Enriched Functional Tree-Based Classifiers: A Novel Approach Leveraging Derivatives and Geometric Features
Authors: Fabrizio Maturo, Annamaria Porreca
Date: 2024-09-26 00:00:00
Tasks: Diversity

The positioning of this research falls within the scalar-on-function classification literature, a field of significant interest across various domains, particularly in statistics, mathematics, and computer science. This study introduces an advanced methodology for supervised classification by integrating Functional Data Analysis (FDA) with tree-based ensemble techniques for classifying high-dimensional time series. The proposed framework, Enriched Functional Tree-Based Classifiers (EFTCs), leverages derivative and geometric features, benefiting from the diversity inherent in ensemble methods to further enhance predictive performance and reduce variance. While our approach has been tested on the enrichment of Functional Classification Trees (FCTs), Functional K-NN (FKNN), Functional Random Forest (FRF), Functional XGBoost (FXGB), and Functional LightGBM (FLGBM), it could be extended to other tree-based and non-tree-based classifiers, with appropriate considerations emerging from this investigation. Through extensive experimental evaluations on seven real-world datasets and six simulated scenarios, this proposal demonstrates fascinating improvements over traditional approaches, providing new insights into the application of FDA in complex, high-dimensional learning problems.
Predicting the Stay Length of Patients in Hospitals using Convolutional Gated Recurrent Deep Learning Model
Authors: Mehdi Neshat, Michael Phipps, Chris A. Browne, Nicole T. Vargas, Seyedali Mirjalili
Date: 2024-09-26 00:00:00
Tasks: Deep Learning

Predicting hospital length of stay (LoS) stands as a critical factor in shaping public health strategies. This data serves as a cornerstone for governments to discern trends, patterns, and avenues for enhancing healthcare delivery. In this study, we introduce a robust hybrid deep learning model, a combination of Multi-layer Convolutional (CNNs) deep learning, Gated Recurrent Units (GRU), and Dense neural networks, that outperforms 11 conventional and state-of-the-art Machine Learning (ML) and Deep Learning (DL) methodologies in accurately forecasting inpatient hospital stay duration. Our investigation delves into the implementation of this hybrid model, scrutinising variables like geographic indicators tied to caregiving institutions, demographic markers encompassing patient ethnicity, race, and age, as well as medical attributes such as the CCS diagnosis code, APR DRG code, illness severity metrics, and hospital stay duration. Statistical evaluations reveal the pinnacle LoS accuracy achieved by our proposed model (CNN-GRU-DNN), which averages at 89% across a 10-fold cross-validation test, surpassing LSTM, BiLSTM, GRU, and Convolutional Neural Networks (CNNs) by 19%, 18.2%, 18.6%, and 7%, respectively. Accurate LoS predictions not only empower hospitals to optimise resource allocation and curb expenses associated with prolonged stays but also pave the way for novel strategies in hospital stay management. This avenue holds promise for catalysing advancements in healthcare research and innovation, inspiring a new era of precision-driven healthcare practices.
Few-shot Prompting for Pairwise Ranking: An Effective Non-Parametric Retrieval Model
Authors: Nilanjan Sinhababu, Andrew Parry, Debasis Ganguly, Debasis Samanta, Pabitra Mitra
Date: 2024-09-26 00:00:00
Tasks: Retrieval

A supervised ranking model, despite its advantage of being effective, usually involves complex processing - typically multiple stages of task-specific pre-training and fine-tuning. This has motivated researchers to explore simpler pipelines leveraging large language models (LLMs) that are capable of working in a zero-shot manner. However, since zero-shot inference does not make use of a training set of pairs of queries and their relevant documents, its performance is mostly worse than that of supervised models, which are trained on such example pairs. Motivated by the existing findings that training examples generally improve zero-shot performance, in our work, we explore if this also applies to ranking models. More specifically, given a query and a pair of documents, the preference prediction task is improved by augmenting examples of preferences for similar queries from a training set. Our proposed pairwise few-shot ranker demonstrates consistent improvements over the zero-shot baseline on both in-domain (TREC DL) and out-domain (BEIR subset) retrieval benchmarks. Our method also achieves a close performance to that of a supervised model without requiring any complex training pipeline.
Autoregressive Generation Strategies for Top-K Sequential Recommendations
Authors: Anna Volodkevich, Danil Gusak, Anton Klenitskiy, Alexey Vasilev
Date: 2024-09-26 00:00:00
Tasks: Recommendation Systems, Sequential Recommendation

The goal of modern sequential recommender systems is often formulated in terms of next-item prediction. In this paper, we explore the applicability of generative transformer-based models for the Top-K sequential recommendation task, where the goal is to predict items a user is likely to interact with in the "near future". We explore commonly used autoregressive generation strategies, including greedy decoding, beam search, and temperature sampling, to evaluate their performance for the Top-K sequential recommendation task. In addition, we propose novel Reciprocal Rank Aggregation (RRA) and Relevance Aggregation (RA) generation strategies based on multi-sequence generation with temperature sampling and subsequent aggregation. Experiments on diverse datasets give valuable insights regarding commonly used strategies' applicability and show that suggested approaches improve performance on longer time horizons compared to widely-used Top-K prediction approach and single-sequence autoregressive generation strategies.
Recent advances in interpretable machine learning using structure-based protein representations
Authors: Luiz Felipe Vecchietti, Minji Lee, Begench Hangeldiyev, Hyunkyu Jung, Hahnbeom Park, Tae-Kyun Kim, Meeyoung Cha, Ho Min Kim
Date: 2024-09-26 00:00:00
Tasks: Interpretable Machine Learning, Protein Design, Protein Structure Prediction

Recent advancements in machine learning (ML) are transforming the field of structural biology. For example, AlphaFold, a groundbreaking neural network for protein structure prediction, has been widely adopted by researchers. The availability of easy-to-use interfaces and interpretable outcomes from the neural network architecture, such as the confidence scores used to color the predicted structures, have made AlphaFold accessible even to non-ML experts. In this paper, we present various methods for representing protein 3D structures from low- to high-resolution, and show how interpretable ML methods can support tasks such as predicting protein structures, protein function, and protein-protein interactions. This survey also emphasizes the significance of interpreting and visualizing ML-based inference for structure-based protein representations that enhance interpretability and knowledge discovery. Developing such interpretable approaches promises to further accelerate fields including drug development and protein design.
QuForge: A Library for Qudits Simulation
Authors: Tiago de Souza Farias, Lucas Friedrich, Jonas Maziero
Date: 2024-09-26 00:00:00
Tasks: Quantum Machine Learning

Quantum computing with qudits, an extension of qubits to multiple levels, is a research field less mature than qubit-based quantum computing. However, qudits can offer some advantages over qubits, by representing information with fewer separated components. In this article, we present QuForge, a Python-based library designed to simulate quantum circuits with qudits. This library provides the necessary quantum gates for implementing quantum algorithms, tailored to any chosen qudit dimension. Built on top of differentiable frameworks, QuForge supports execution on accelerating devices such as GPUs and TPUs, significantly speeding up simulations. It also supports sparse operations, leading to a reduction in memory consumption compared to other libraries. Additionally, by constructing quantum circuits as differentiable graphs, QuForge facilitates the implementation of quantum machine learning algorithms, enhancing the capabilities and flexibility of quantum computing research.
Efficient Pointwise-Pairwise Learning-to-Rank for News Recommendation
Authors: Nithish Kannen, Yao Ma, Gerrit J. J. van den Burg, Jean Baptiste Faddoul
Date: 2024-09-26 00:00:00
Tasks: Learning-To-Rank, News Recommendation

News recommendation is a challenging task that involves personalization based on the interaction history and preferences of each user. Recent works have leveraged the power of pretrained language models (PLMs) to directly rank news items by using inference approaches that predominately fall into three categories: pointwise, pairwise, and listwise learning-to-rank. While pointwise methods offer linear inference complexity, they fail to capture crucial comparative information between items that is more effective for ranking tasks. Conversely, pairwise and listwise approaches excel at incorporating these comparisons but suffer from practical limitations: pairwise approaches are either computationally expensive or lack theoretical guarantees, and listwise methods often perform poorly in practice. In this paper, we propose a novel framework for PLM-based news recommendation that integrates both pointwise relevance prediction and pairwise comparisons in a scalable manner. We present a rigorous theoretical analysis of our framework, establishing conditions under which our approach guarantees improved performance. Extensive experiments show that our approach outperforms the state-of-the-art methods on the MIND and Adressa news recommendation datasets.
Transfer Learning in $\ell_1$ Regularized Regression: Hyperparameter Selection Strategy based on Sharp Asymptotic Analysis
Authors: Koki Okajima, Tomoyuki Obuchi
Date: 2024-09-26 00:00:00
Tasks: Transfer Learning

Transfer learning techniques aim to leverage information from multiple related datasets to enhance prediction quality against a target dataset. Such methods have been adopted in the context of high-dimensional sparse regression, and some Lasso-based algorithms have been invented: Trans-Lasso and Pretraining Lasso are such examples. These algorithms require the statistician to select hyperparameters that control the extent and type of information transfer from related datasets. However, selection strategies for these hyperparameters, as well as the impact of these choices on the algorithm's performance, have been largely unexplored. To address this, we conduct a thorough, precise study of the algorithm in a high-dimensional setting via an asymptotic analysis using the replica method. Our approach reveals a surprisingly simple behavior of the algorithm: Ignoring one of the two types of information transferred to the fine-tuning stage has little effect on generalization performance, implying that efforts for hyperparameter selection can be significantly reduced. Our theoretical findings are also empirically supported by applications on real-world and semi-artificial datasets using the IMDb and MNIST datasets, respectively.