pwc-archive/papers-with-abstracts huggingface dataset:
Structured and Balanced Multi-Component and Multi-Layer Neural Networks
Authors: Shijun Zhang, Hongkai Zhao, Yimin Zhong, Haomin Zhou
Date: 2024-06-30 00:00:00

In this work, we propose a balanced multi-component and multi-layer neural network (MMNN) structure to accurately and efficiently approximate functions with complex features, in terms of both degrees of freedom and computational cost. The main idea is inspired by a multi-component approach, in which each component can be effectively approximated by a single-layer network, combined with a multi-layer decomposition strategy to capture the complexity of the target function. Although MMNNs can be viewed as a simple modification of fully connected neural networks (FCNNs) or multi-layer perceptrons (MLPs) by introducing balanced multi-component structures, they achieve a significant reduction in training parameters, a much more efficient training process, and improved accuracy compared to FCNNs or MLPs. Extensive numerical experiments demonstrate the effectiveness of MMNNs in approximating highly oscillatory functions and their ability to automatically adapt to localized features.
Improving the performance of Stein variational inference through extreme sparsification of physically-constrained neural network models
Authors: Govinda Anantha Padmanabha, Jan Niklas Fuhg, Cosmin Safta, Reese E. Jones, Nikolaos Bouklas
Date: 2024-06-30 00:00:00
Tasks: Uncertainty Quantification, Variational Inference

Most scientific machine learning (SciML) applications of neural networks involve hundreds to thousands of parameters, and hence, uncertainty quantification for such models is plagued by the curse of dimensionality. Using physical applications, we show that $L_0$ sparsification prior to Stein variational gradient descent ($L_0$+SVGD) is a more robust and efficient means of uncertainty quantification, in terms of computational cost and performance than the direct application of SGVD or projected SGVD methods. Specifically, $L_0$+SVGD demonstrates superior resilience to noise, the ability to perform well in extrapolated regions, and a faster convergence rate to an optimal solution.
Improved Graph-based semi-supervised learning Schemes
Authors: Farid Bozorgnia
Date: 2024-06-30 00:00:00

In this work, we improve the accuracy of several known algorithms to address the classification of large datasets when few labels are available. Our framework lies in the realm of graph-based semi-supervised learning. With novel modifications on Gaussian Random Fields Learning and Poisson Learning algorithms, we increase the accuracy and create more robust algorithms. Experimental results demonstrate the efficiency and superiority of the proposed methods over conventional graph-based semi-supervised techniques, especially in the context of imbalanced datasets.
Analysis of Modern Computer Vision Models for Blood Cell Classification
Authors: Alexander Kim, Ryan Kim
Date: 2024-06-30 00:00:00
Tasks: Deep Learning

The accurate classification of white blood cells and related blood components is crucial for medical diagnoses. While traditional manual examinations and automated hematology analyzers have been widely used, they are often slow and prone to errors. Recent advancements in deep learning have shown promise for addressing these limitations. Earlier studies have demonstrated the viability of convolutional neural networks such as DenseNet, ResNet, and VGGNet for this task. Building on these foundations, our work employs more recent and efficient models to achieve rapid and accurate results. Specifically, this study used state-of-the-art architectures, including MaxVit, EfficientVit, EfficientNet, EfficientNetV2, and MobileNetV3. This study aimed to evaluate the performance of these models in WBC classification, potentially offering a more efficient and reliable alternative to current methods. Our approach not only addresses the speed and accuracy concerns of traditional techniques but also explores the applicability of innovative deep learning models in hematological analysis.
Posterior Sampling with Denoising Oracles via Tilted Transport
Authors: Joan Bruna, Jiequn Han
Date: 2024-06-30 00:00:00
Tasks: Denoising

Score-based diffusion models have significantly advanced high-dimensional data generation across various domains, by learning a denoising oracle (or score) from datasets. From a Bayesian perspective, they offer a realistic modeling of data priors and facilitate solving inverse problems through posterior sampling. Although many heuristic methods have been developed recently for this purpose, they lack the quantitative guarantees needed in many scientific applications. In this work, we introduce the \textit{tilted transport} technique, which leverages the quadratic structure of the log-likelihood in linear inverse problems in combination with the prior denoising oracle to transform the original posterior sampling problem into a new `boosted' posterior that is provably easier to sample from. We quantify the conditions under which this boosted posterior is strongly log-concave, highlighting the dependencies on the condition number of the measurement matrix and the signal-to-noise ratio. The resulting posterior sampling scheme is shown to reach the computational threshold predicted for sampling Ising models [Kunisky'23] with a direct analysis, and is further validated on high-dimensional Gaussian mixture models and scalar field $\varphi^4$ models.
Locate&Edit: Energy-based Text Editing for Efficient, Flexible, and Faithful Controlled Text Generation
Authors: Hye Ryung Son, Jay-Yoon Lee
Date: 2024-06-30 00:00:00
Tasks: Text Generation

Recent approaches to controlled text generation (CTG) often involve manipulating the weights or logits of base language models (LMs) at decoding time. However, these methods are inapplicable to latest black-box LMs and ineffective at preserving the core semantics of the base LM's original generations. In this work, we propose Locate&Edit(L&E), an efficient and flexible energy-based approach to CTG, which edits text outputs from a base LM using off-the-shelf energy models. Given text outputs from the base LM, L&E first locates spans that are most relevant to constraints (e.g., toxicity) utilizing energy models, and then edits these spans by replacing them with more suitable alternatives. Importantly, our method is compatible with black-box LMs, as it requires only the text outputs. Also, since L&E doesn't mandate specific architecture for its component models, it can work with a diverse combination of available off-the-shelf models. Moreover, L&E preserves the base LM's original generations, by selectively modifying constraint-related aspects of the texts and leaving others unchanged. These targeted edits also ensure that L&E operates efficiently. Our experiments confirm that L&E achieves superior semantic preservation of the base LM generations and speed, while simultaneously obtaining competitive or improved constraint satisfaction. Furthermore, we analyze how the granularity of energy distribution impacts CTG performance and find that fine-grained, regression-based energy models improve constraint satisfaction, compared to conventional binary classifier energy models.
Quantum Circuit Synthesis and Compilation Optimization: Overview and Prospects
Authors: Yan Ge, Wu Wenjie, Chen Yuheng, Pan Kaisen, Lu Xudong, Zhou Zixiang, Wang Yuhan, Wang Ruocheng, Yan Junchi
Date: 2024-06-30 00:00:00

Quantum computing is regarded as a promising paradigm that may overcome the current computational power bottlenecks in the post-Moore era. The increasing maturity of quantum processors, especially superconducting ones, provides more possibilities for the development and implementation of quantum algorithms. As the crucial stages for quantum algorithm implementation, the logic circuit design and quantum compiling have also received significant attention, which covers key technologies such as quantum logic circuit synthesis (also widely known as quantum architecture search) and optimization, as well as qubit mapping and routing. Recent studies suggest that the scale and precision of related algorithms are steadily increasing, especially with the integration of artificial intelligence methods. In this survey, we systematically review and summarize a vast body of literature, exploring the feasibility of an integrated design and optimization scheme that spans from the algorithmic level to quantum hardware, combining the steps of logic circuit design and compilation optimization. Leveraging the exceptional cognitive and learning capabilities of AI algorithms, one can reduce manual design costs, enhance the precision and efficiency of execution, and facilitate the implementation and validation of the superiority of quantum algorithms on hardware.
Generative prediction of flow fields around an obstacle using the diffusion model
Authors: Jiajun Hu, Zhen Lu, Yue Yang
Date: 2024-06-30 00:00:00

We propose a geometry-to-flow diffusion model that utilizes obstacle shape as input to predict a flow field around an obstacle. The model is based on a learnable Markov transition kernel to recover the data distribution from the Gaussian distribution. The Markov process is conditioned on the obstacle geometry, estimating the noise to be removed at each step, implemented via a U-Net. A cross-attention mechanism incorporates the geometry as a prompt. We train the geometry-to-flow diffusion model using a dataset of flows around simple obstacles, including circles, ellipses, rectangles, and triangles. For comparison, two CNN-based models and a VAE model are trained on the same dataset. Tests are carried out on flows around obstacles with simple and complex geometries, representing interpolation and generalization on the geometry condition, respectively. To evaluate performance under demanding conditions, the test set incorporates scenarios including crosses and the characters `PKU.' Generated flow fields show that the geometry-to-flow diffusion model is superior to the CNN-based models and the VAE model in predicting instantaneous flow fields and handling complex geometries. Quantitative analysis of the accuracy and divergence demonstrates the model's robustness.
D-CDLF: Decomposition of Common and Distinctive Latent Factors for Multi-view High-dimensional Data
Authors: Hai Shu
Date: 2024-06-30 00:00:00

A typical approach to the joint analysis of multiple high-dimensional data views is to decompose each view's data matrix into three parts: a low-rank common-source matrix generated by common latent factors of all data views, a low-rank distinctive-source matrix generated by distinctive latent factors of the corresponding data view, and an additive noise matrix. Existing decomposition methods often focus on the uncorrelatedness between the common latent factors and distinctive latent factors, but inadequately address the equally necessary uncorrelatedness between distinctive latent factors from different data views. We propose a novel decomposition method, called Decomposition of Common and Distinctive Latent Factors (D-CDLF), to effectively achieve both types of uncorrelatedness for two-view data. We also discuss the estimation of the D-CDLF under high-dimensional settings.
A Whole-Process Certifiably Robust Aggregation Method Against Backdoor Attacks in Federated Learning
Authors: Anqi Zhou, Yezheng Liu, Yidong Chai, Hongyi Zhu, Xinyue Ge, Yuanchun Jiang, Meng Wang
Date: 2024-06-30 00:00:00
Tasks: Federated Learning

Federated Learning (FL) has garnered widespread adoption across various domains such as finance, healthcare, and cybersecurity. Nonetheless, FL remains under significant threat from backdoor attacks, wherein malicious actors insert triggers into trained models, enabling them to perform certain tasks while still meeting FL's primary objectives. In response, robust aggregation methods have been proposed, which can be divided into three types: ex-ante, ex-durante, and ex-post methods. Given the complementary nature of these methods, combining all three types is promising yet unexplored. Such a combination is non-trivial because it requires leveraging their advantages while overcoming their disadvantages. Our study proposes a novel whole-process certifiably robust aggregation (WPCRA) method for FL, which enhances robustness against backdoor attacks across three phases: ex-ante, ex-durante, and ex-post. Moreover, since the current geometric median estimation method fails to consider differences among clients, we propose a novel weighted geometric median estimation algorithm (WGME). This algorithm estimates the geometric median of model updates from clients based on each client's weight, further improving the robustness of WPCRA against backdoor attacks. We also theoretically prove that WPCRA offers improved certified robustness guarantees with a larger certified radius. We evaluate the advantages of our methods based on the task of loan status prediction. Comparison with baselines shows that our methods significantly improve FL's robustness against backdoor attacks. This study contributes to the literature with a novel WPCRA method and a novel WGME algorithm. Our code is available at https://github.com/brick-brick/WPCRAM.
Directly Handling Missing Data in Linear Discriminant Analysis for Enhancing Classification Accuracy and Interpretability
Authors: Tuan L. Vo, Uyen Dang, Thu Nguyen
Date: 2024-06-30 00:00:00
Tasks: Classification, Imputation, Missing Values, parameter estimation, Robust classification

As the adoption of Artificial Intelligence (AI) models expands into critical real-world applications, ensuring the explainability of these models becomes paramount, particularly in sensitive fields such as medicine and finance. Linear Discriminant Analysis (LDA) remains a popular choice for classification due to its interpretable nature, derived from its capacity to model class distributions and enhance class separation through linear combinations of features. However, real-world datasets often suffer from incomplete data, posing substantial challenges for both classification accuracy and model interpretability. In this paper, we introduce a novel and robust classification method, termed Weighted missing Linear Discriminant Analysis (WLDA), which extends LDA to handle datasets with missing values without the need for imputation. Our approach innovatively incorporates a weight matrix that penalizes missing entries, thereby refining parameter estimation directly on incomplete data. This methodology not only preserves the interpretability of LDA but also significantly enhances classification performance in scenarios plagued by missing data. We conduct an in-depth theoretical analysis to establish the properties of WLDA and thoroughly evaluate its explainability. Experimental results across various datasets demonstrate that WLDA consistently outperforms traditional methods, especially in challenging environments where missing values are prevalent in both training and test datasets. This advancement provides a critical tool for improving classification accuracy and maintaining model transparency in the face of incomplete data.
Heterogeneous Graph Contrastive Learning with Spectral Augmentation
Authors: Jing Zhang, Xiaoqian Jiang, Yingjie Xie, Cangqi Zhou
Date: 2024-06-30 00:00:00
Tasks: Contrastive Learning, Data Augmentation, Graph Representation Learning, Representation Learning

Heterogeneous graphs can well describe the complex entity relationships in the real world. For example, online shopping networks contain multiple physical types of consumers and products, as well as multiple relationship types such as purchasing and favoriting. More and more scholars pay attention to this research because heterogeneous graph representation learning shows strong application potential in real-world scenarios. However, the existing heterogeneous graph models use data augmentation techniques to enhance the use of graph structure information, which only captures the graph structure information from the spatial topology, ignoring the information displayed in the spectrum dimension of the graph structure. To address the issue that heterogeneous graph representation learning methods fail to model spectral information, this paper introduces a spectral-enhanced graph contrastive learning model (SHCL) and proposes a spectral augmentation algorithm for the first time in heterogeneous graph neural networks. The proposed model learns an adaptive topology augmentation scheme through the heterogeneous graph itself, disrupting the structural information of the heterogeneous graph in the spectrum dimension, and ultimately improving the learning effect of the model. Experimental results on multiple real-world datasets demonstrate substantial advantages of the proposed model.
Sum-of-norms regularized Nonnegative Matrix Factorization
Authors: Andersen Ang, Waqas Bin Hamed, Hans De Sterck
Date: 2024-06-30 00:00:00

When applying nonnegative matrix factorization (NMF), generally the rank parameter is unknown. Such rank in NMF, called the nonnegative rank, is usually estimated heuristically since computing the exact value of it is NP-hard. In this work, we propose an approximation method to estimate such rank while solving NMF on-the-fly. We use sum-of-norm (SON), a group-lasso structure that encourages pairwise similarity, to reduce the rank of a factor matrix where the rank is overestimated at the beginning. On various datasets, SON-NMF is able to reveal the correct nonnegative rank of the data without any prior knowledge nor tuning. SON-NMF is a nonconvx nonsmmoth non-separable non-proximable problem, solving it is nontrivial. First, as rank estimation in NMF is NP-hard, the proposed approach does not enjoy a lower computational complexity. Using a graph-theoretic argument, we prove that the complexity of the SON-NMF is almost irreducible. Second, the per-iteration cost of any algorithm solving SON-NMF is possibly high, which motivated us to propose a first-order BCD algorithm to approximately solve SON-NMF with a low per-iteration cost, in which we do so by the proximal average operator. Lastly, we propose a simple greedy method for post-processing. SON-NMF exhibits favourable features for applications. Beside the ability to automatically estimate the rank from data, SON-NMF can deal with rank-deficient data matrix, can detect weak component with small energy. Furthermore, on the application of hyperspectral imaging, SON-NMF handle the issue of spectral variability naturally.
Graph in Graph Neural Network
Authors: Jiongshu Wang, Jing Yang, Jiankang Deng, Hatice Gunes, Siyang Song
Date: 2024-06-30 00:00:00
Tasks: Action Recognition, Graph Neural Network

Existing Graph Neural Networks (GNNs) are limited to process graphs each of whose vertices is represented by a vector or a single value, limited their representing capability to describe complex objects. In this paper, we propose the first GNN (called Graph in Graph Neural (GIG) Network) which can process graph-style data (called GIG sample) whose vertices are further represented by graphs. Given a set of graphs or a data sample whose components can be represented by a set of graphs (called multi-graph data sample), our GIG network starts with a GIG sample generation (GSG) module which encodes the input as a \textbf{GIG sample}, where each GIG vertex includes a graph. Then, a set of GIG hidden layers are stacked, with each consisting of: (1) a GIG vertex-level updating (GVU) module that individually updates the graph in every GIG vertex based on its internal information; and (2) a global-level GIG sample updating (GGU) module that updates graphs in all GIG vertices based on their relationships, making the updated GIG vertices become global context-aware. This way, both internal cues within the graph contained in each GIG vertex and the relationships among GIG vertices could be utilized for down-stream tasks. Experimental results demonstrate that our GIG network generalizes well for not only various generic graph analysis tasks but also real-world multi-graph data analysis (e.g., human skeleton video-based action recognition), which achieved the new state-of-the-art results on 13 out of 14 evaluated datasets. Our code is publicly available at https://github.com/wangjs96/Graph-in-Graph-Neural-Network.
TEAL: New Selection Strategy for Small Buffers in Experience Replay Class Incremental Learning
Authors: Shahar Shaul-Ariel, Daphna Weinshall
Date: 2024-06-30 00:00:00
Tasks: class-incremental learning, Class Incremental Learning, Continual Learning, Incremental Learning

Continual Learning is an unresolved challenge, whose relevance increases when considering modern applications. Unlike the human brain, trained deep neural networks suffer from a phenomenon called Catastrophic Forgetting, where they progressively lose previously acquired knowledge upon learning new tasks. To mitigate this problem, numerous methods have been developed, many relying on replaying past exemplars during new task training. However, as the memory allocated for replay decreases, the effectiveness of these approaches diminishes. On the other hand, maintaining a large memory for the purpose of replay is inefficient and often impractical. Here we introduce TEAL, a novel approach to populate the memory with exemplars, that can be integrated with various experience-replay methods and significantly enhance their performance on small memory buffers. We show that TEAL improves the average accuracy of the SOTA method XDER as well as ER and ER-ACE on several image recognition benchmarks, with a small memory buffer of 1-3 exemplars per class in the final task. This confirms the hypothesis that when memory is scarce, it is best to prioritize the most typical data.
Establishing Deep InfoMax as an effective self-supervised learning methodology in materials informatics
Authors: Michael Moran, Vladimir V. Gusev, Michael W. Gaultois, Dmytro Antypov, Matthew J. Rosseinsky
Date: 2024-06-30 00:00:00
Tasks: Band Gap, Formation Energy, Prediction, Property Prediction, Representation Learning, Self-Supervised Learning, Transfer Learning

The scarcity of property labels remains a key challenge in materials informatics, whereas materials data without property labels are abundant in comparison. By pretraining supervised property prediction models on self-supervised tasks that depend only on the "intrinsic information" available in any Crystallographic Information File (CIF), there is potential to leverage the large amount of crystal data without property labels to improve property prediction results on small datasets. We apply Deep InfoMax as a self-supervised machine learning framework for materials informatics that explicitly maximises the mutual information between a point set (or graph) representation of a crystal and a vector representation suitable for downstream learning. This allows the pretraining of supervised models on large materials datasets without the need for property labels and without requiring the model to reconstruct the crystal from a representation vector. We investigate the benefits of Deep InfoMax pretraining implemented on the Site-Net architecture to improve the performance of downstream property prediction models with small amounts (<10^3) of data, a situation relevant to experimentally measured materials property databases. Using a property label masking methodology, where we perform self-supervised learning on larger supervised datasets and then train supervised models on a small subset of the labels, we isolate Deep InfoMax pretraining from the effects of distributional shift. We demonstrate performance improvements in the contexts of representation learning and transfer learning on the tasks of band gap and formation energy prediction. Having established the effectiveness of Deep InfoMax pretraining in a controlled environment, our findings provide a foundation for extending the approach to address practical challenges in materials informatics.