pwc-archive/papers-with-abstracts huggingface dataset:
KKANs: Kurkova-Kolmogorov-Arnold Networks and Their Learning Dynamics
Authors: Juan Diego Toscano, Li-Lian Wang, George Em Karniadakis
Date: 2024-12-21 00:00:00
Tasks: Kolmogorov-Arnold Networks, Operator learning, Physics-informed machine learning

Inspired by the Kolmogorov-Arnold representation theorem and Kurkova's principle of using approximate representations, we propose the Kurkova-Kolmogorov-Arnold Network (KKAN), a new two-block architecture that combines robust multi-layer perceptron (MLP) based inner functions with flexible linear combinations of basis functions as outer functions. We first prove that KKAN is a universal approximator, and then we demonstrate its versatility across scientific machine-learning applications, including function regression, physics-informed machine learning (PIML), and operator-learning frameworks. The benchmark results show that KKANs outperform MLPs and the original Kolmogorov-Arnold Networks (KANs) in function approximation and operator learning tasks and achieve performance comparable to fully optimized MLPs for PIML. To better understand the behavior of the new representation models, we analyze their geometric complexity and learning dynamics using information bottleneck theory, identifying three universal learning stages, fitting, transition, and diffusion, across all types of architectures. We find a strong correlation between geometric complexity and signal-to-noise ratio (SNR), with optimal generalization achieved during the diffusion stage. Additionally, we propose self-scaled residual-based attention weights to maintain high SNR dynamically, ensuring uniform convergence and prolonged learning.
A Unifying Family of Data-Adaptive Partitioning Algorithms
Authors: Guy B. Oldaker IV, Maria Emelianenko
Date: 2024-12-21 00:00:00
Tasks: Clustering, Dimensionality Reduction, Image Segmentation, Semantic Segmentation

Clustering algorithms remain valuable tools for grouping and summarizing the most important aspects of data. Example areas where this is the case include image segmentation, dimension reduction, signals analysis, model order reduction, numerical analysis, and others. As a consequence, many clustering approaches have been developed to satisfy the unique needs of each particular field. In this article, we present a family of data-adaptive partitioning algorithms that unifies several well-known methods (e.g., k-means and k-subspaces). Indexed by a single parameter and employing a common minimization strategy, the algorithms are easy to use and interpret, and scale well to large, high-dimensional problems. In addition, we develop an adaptive mechanism that (a) exhibits skill at automatically uncovering data structures and problem parameters without any expert knowledge and, (b) can be used to augment other existing methods. By demonstrating the performance of our methods on examples from disparate fields including subspace clustering, model order reduction, and matrix approximation, we hope to highlight their versatility and potential for extending the boundaries of existing scientific domains. We believe our family's parametrized structure represents a synergism of algorithms that will foster new developments and directions, not least within the data science community.
From Correlation to Causation: Understanding Climate Change through Causal Analysis and LLM Interpretations
Authors: Shan Shan
Date: 2024-12-21 00:00:00
Tasks: Causal Inference, Decision Making

This research presents a three-step causal inference framework that integrates correlation analysis, machine learning-based causality discovery, and LLM-driven interpretations to identify socioeconomic factors influencing carbon emissions and contributing to climate change. The approach begins with identifying correlations, progresses to causal analysis, and enhances decision making through LLM-generated inquiries about the context of climate change. The proposed framework offers adaptable solutions that support data-driven policy-making and strategic decision-making in climate-related contexts, uncovering causal relationships within the climate change domain.
Label Privacy in Split Learning for Large Models with Parameter-Efficient Training
Authors: Philip Zmushko, Marat Mansurov, Ruslan Svirschevski, Denis Kuznedelev, Max Ryabinin, Aleksandr Beznosikov
Date: 2024-12-21 00:00:00
Tasks: Federated Learning, parameter-efficient fine-tuning, Privacy Preserving, Vertical Federated Learning

As deep learning models become larger and more expensive, many practitioners turn to fine-tuning APIs. These web services allow fine-tuning a model between two parties: the client that provides the data, and the server that hosts the model. While convenient, these APIs raise a new concern: the data of the client is at risk of privacy breach during the training procedure. This challenge presents an important practical case of vertical federated learning, where the two parties perform parameter-efficient fine-tuning (PEFT) of a large model. In this study, we systematically search for a way to fine-tune models over an API while keeping the labels private. We analyze the privacy of LoRA, a popular approach for parameter-efficient fine-tuning when training over an API. Using this analysis, we propose P$^3$EFT, a multi-party split learning algorithm that takes advantage of existing PEFT properties to maintain privacy at a lower performance overhead. To validate our algorithm, we fine-tune DeBERTa-v2-XXLarge, Flan-T5 Large and LLaMA-2 7B using LoRA adapters on a range of NLP tasks. We find that P$^3$EFT is competitive with existing privacy-preserving methods in multi-party and two-party setups while having higher accuracy.
Transformer-based toxin-protein interaction analysis prioritizes airborne particulate matter components with potential adverse health effects
Authors: Yan Zhu, Shihao Wang, Yong Han, Yao Lu, Shulan Qiu, Ling Jin, Xiangdong Li, Weixiong Zhang
Date: 2024-12-21 00:00:00

Air pollution, particularly airborne particulate matter (PM), poses a significant threat to public health globally. It is crucial to comprehend the association between PM-associated toxic components and their cellular targets in humans to understand the mechanisms by which air pollution impacts health and to establish causal relationships between air pollution and public health consequences. Although many studies have explored the impact of PM on human health, the understanding of the association between toxins and the associated targets remain limited. Leveraging cutting-edge deep learning technologies, we developed tipFormer (toxin-protein interaction prediction based on transformer), a novel deep-learning tool for identifying toxic components capable of penetrating human cells and instigating pathogenic biological activities and signaling cascades. Experimental results show that tipFormer effectively captures interactions between proteins and toxic components. It incorporates dual pre-trained language models to encode protein sequences and chemicals. It employs a convolutional encoder to assimilate the sequential attributes of proteins and chemicals. It then introduces a learning module with a cross-attention mechanism to decode and elucidate the multifaceted interactions pivotal for the hotspots binding proteins and chemicals. Experimental results show that tipFormer effectively captures interactions between proteins and toxic components. This approach offers significant value to air quality and toxicology researchers by allowing high-throughput identification and prioritization of hazards. It supports more targeted laboratory studies and field measurements, ultimately enhancing our understanding of how air pollution impacts human health.
An explainable operator approximation framework under the guideline of Green's function
Authors: Jianghang Gu, Ling Wen, Yuntian Chen, Shiyi Chen
Date: 2024-12-21 00:00:00

Traditional numerical methods, such as the finite element method and finite volume method, adress partial differential equations (PDEs) by discretizing them into algebraic equations and solving these iteratively. However, this process is often computationally expensive and time-consuming. An alternative approach involves transforming PDEs into integral equations and solving them using Green's functions, which provide analytical solutions. Nevertheless, deriving Green's functions analytically is a challenging and non-trivial task, particularly for complex systems. In this study, we introduce a novel framework, termed GreensONet, which is constructed based on the strucutre of deep operator networks (DeepONet) to learn embedded Green's functions and solve PDEs via Green's integral formulation. Specifically, the Trunk Net within GreensONet is designed to approximate the unknown Green's functions of the system, while the Branch Net are utilized to approximate the auxiliary gradients of the Green's function. These outputs are subsequently employed to perform surface integrals and volume integrals, incorporating user-defined boundary conditions and source terms, respectively. The effectiveness of the proposed framework is demonstrated on three types of PDEs in bounded domains: 3D heat conduction equations, reaction-diffusion equations, and Stokes equations. Comparative results in these cases demonstrate that GreenONet's accuracy and generalization ability surpass those of existing methods, including Physics-Informed Neural Networks (PINN), DeepONet, Physics-Informed DeepONet (PI-DeepONet), and Fourier Neural Operators (FNO).
Large Language Model Can Be a Foundation for Hidden Rationale-Based Retrieval
Authors: Luo Ji, Feixiang Guo, Teng Chen, Qingqing Gu, Xiaoyu Wang, Ningyuan Xi, Yihong Wang, Peng Yu, Yue Zhao, Hongyang Lei, Zhonglin Jiang, Yong Chen
Date: 2024-12-21 00:00:00
Tasks: Computational Efficiency, Language Modeling, Language Modelling, Large Language Model, RAG, Retrieval, Retrieval-augmented Generation

Despite the recent advancement in Retrieval-Augmented Generation (RAG) systems, most retrieval methodologies are often developed for factual retrieval, which assumes query and positive documents are semantically similar. In this paper, we instead propose and study a more challenging type of retrieval task, called hidden rationale retrieval, in which query and document are not similar but can be inferred by reasoning chains, logic relationships, or empirical experiences. To address such problems, an instruction-tuned Large language model (LLM) with a cross-encoder architecture could be a reasonable choice. To further strengthen pioneering LLM-based retrievers, we design a special instruction that transforms the retrieval task into a generative task by prompting LLM to answer a binary-choice question. The model can be fine-tuned with direct preference optimization (DPO). The framework is also optimized for computational efficiency with no performance degradation. We name this retrieval framework by RaHoRe and verify its zero-shot and fine-tuned performance superiority on Emotional Support Conversation (ESC), compared with previous retrieval works. Our study suggests the potential to employ LLM as a foundation for a wider scope of retrieval tasks. Our codes, models, and datasets are available on https://github.com/flyfree5/LaHoRe.
FedGA: Federated Learning with Gradient Alignment for Error Asymmetry Mitigation
Authors: Chenguang Xiao, Zheming Zuo, Shuo Wang
Date: 2024-12-21 00:00:00
Tasks: Federated Learning

Federated learning (FL) triggers intra-client and inter-client class imbalance, with the latter compared to the former leading to biased client updates and thus deteriorating the distributed models. Such a bias is exacerbated during the server aggregation phase and has yet to be effectively addressed by conventional re-balancing methods. To this end, different from the off-the-shelf label or loss-based approaches, we propose a gradient alignment (GA)-informed FL method, dubbed as FedGA, where the importance of error asymmetry (EA) in bias is observed and its linkage to the gradient of the loss to raw logits is explored. Concretely, GA, implemented by label calibration during the model backpropagation process, prevents catastrophic forgetting of rate and missing classes, hence boosting model convergence and accuracy. Experimental results on five benchmark datasets demonstrate that GA outperforms the pioneering counterpart FedAvg and its four variants in minimizing EA and updating bias, and accordingly yielding higher F1 score and accuracy margins when the Dirichlet distribution sampling factor $\alpha$ increases. The code and more details are available at \url{https://anonymous.4open.science/r/FedGA-B052/README.md}.
A Meta-Learning Approach to Bayesian Causal Discovery
Authors: Anish Dhir, Matthew Ashman, James Requeima, Mark van der Wilk
Date: 2024-12-21 00:00:00
Tasks: Causal Discovery, Meta-Learning

Discovering a unique causal structure is difficult due to both inherent identifiability issues, and the consequences of finite data. As such, uncertainty over causal structures, such as those obtained from a Bayesian posterior, are often necessary for downstream tasks. Finding an accurate approximation to this posterior is challenging, due to the large number of possible causal graphs, as well as the difficulty in the subproblem of finding posteriors over the functional relationships of the causal edges. Recent works have used meta-learning to view the problem of estimating the maximum a-posteriori causal graph as supervised learning. Yet, these methods are limited when estimating the full posterior as they fail to encode key properties of the posterior, such as correlation between edges and permutation equivariance with respect to nodes. Further, these methods also cannot reliably sample from the posterior over causal structures. To address these limitations, we propose a Bayesian meta learning model that allows for sampling causal structures from the posterior and encodes these key properties. We compare our meta-Bayesian causal discovery against existing Bayesian causal discovery methods, demonstrating the advantages of directly learning a posterior over causal structure.
A learning-based approach to stochastic optimal control under reach-avoid constraint
Authors: Tingting Ni, Maryam Kamgarpour
Date: 2024-12-21 00:00:00

We develop a model-free approach to optimally control stochastic, Markovian systems subject to a reach-avoid constraint. Specifically, the state trajectory must remain within a safe set while reaching a target set within a finite time horizon. Due to the time-dependent nature of these constraints, we show that, in general, the optimal policy for this constrained stochastic control problem is non-Markovian, which increases the computational complexity. To address this challenge, we apply the state-augmentation technique from arXiv:2402.19360, reformulating the problem as a constrained Markov decision process (CMDP) on an extended state space. This transformation allows us to search for a Markovian policy, avoiding the complexity of non-Markovian policies. To learn the optimal policy without a system model, and using only trajectory data, we develop a log-barrier policy gradient approach. We prove that under suitable assumptions, the policy parameters converge to the optimal parameters, while ensuring that the system trajectories satisfy the stochastic reach-avoid constraint with high probability.
High-Dimensional Bayesian Optimization via Random Projection of Manifold Subspaces
Authors: Quoc-Anh Hoang Nguyen, The Hung Tran
Date: 2024-12-21 00:00:00
Tasks: Bayesian Optimization, Representation Learning

Bayesian Optimization (BO) is a popular approach to optimizing expensive-to-evaluate black-box functions. Despite the success of BO, its performance may decrease exponentially as the dimensionality increases. A common framework to tackle this problem is to assume that the objective function depends on a limited set of features that lie on a low-dimensional manifold embedded in the high-dimensional ambient space. The latent space can be linear or more generally nonlinear. To learn feature mapping, existing works usually use an encode-decoder framework which is either computationally expensive or susceptible to overfittting when the labeled data is limited. This paper proposes a new approach for BO in high dimensions by exploiting a new representation of the objective function. Our approach combines a random linear projection to reduce the dimensionality, with a representation learning of the nonlinear manifold. When the geometry of the latent manifold is available, a solution to exploit this geometry is proposed for representation learning. In contrast, we use a neural network. To mitigate overfitting by using the neural network, we train the feature mapping in a geometry-aware semi-supervised manner. Our approach enables efficient optimizing of BO's acquisition function in the low-dimensional space, with the advantage of projecting back to the original high-dimensional space compared to existing works in the same setting. Finally, we show empirically that our algorithm outperforms other high-dimensional BO baselines in various synthetic functions and real applications.
DOFEN: Deep Oblivious Forest ENsemble
Authors: Kuan-Yu Chen, Ping-Han Chiang, Hsin-Rung Chou, Chih-Sheng Chen, Tien-Hao Chang
Date: 2024-12-21 00:00:00

Deep Neural Networks (DNNs) have revolutionized artificial intelligence, achieving impressive results on diverse data types, including images, videos, and texts. However, DNNs still lag behind Gradient Boosting Decision Trees (GBDT) on tabular data, a format extensively utilized across various domains. In this paper, we propose DOFEN, short for \textbf{D}eep \textbf{O}blivious \textbf{F}orest \textbf{EN}semble, a novel DNN architecture inspired by oblivious decision trees. DOFEN constructs relaxed oblivious decision trees (rODTs) by randomly combining conditions for each column and further enhances performance with a two-level rODT forest ensembling process. By employing this approach, DOFEN achieves state-of-the-art results among DNNs and further narrows the gap between DNNs and tree-based models on the well-recognized benchmark: Tabular Benchmark \citep{grinsztajn2022tree}, which includes 73 total datasets spanning a wide array of domains. The code of DOFEN is available at: \url{https://github.com/Sinopac-Digital-Technology-Division/DOFEN}.
Self-guided Knowledgeable Network of Thoughts: Amplifying Reasoning with Large Language Models
Authors: Chao-Chi Chen, Chin-Yuan Yeh, Hsi-Wen Chen, De-Nian Yang, Ming-Syan Chen
Date: 2024-12-21 00:00:00
Tasks: Prompt Engineering

We introduce Knowledgeable Network of Thoughts (kNoT): a prompt scheme that advances the capabilities of large language models (LLMs) beyond existing paradigms like Chain-of-Thought (CoT), Tree of Thoughts (ToT), and Graph of Thoughts (GoT). The key innovation of kNoT is the LLM Workflow Template (LWT), which allows for an executable plan to be specified by LLMs for LLMs. LWT allows these plans to be arbitrary networks, where single-step LLM operations are nodes, and edges correspond to message passing between these steps. Furthermore, LWT supports selection of individual elements through indexing, facilitating kNoT to produce intricate plans where each LLM operation can be limited to elementary operations, greatly enhancing reliability over extended task sequences. We demonstrate that kNoT significantly outperforms the state of the art on six use cases, while reducing the need for extensive prompt engineering. For instance, kNoT finds 92% accuracy for sorting 32 numbers over 12% and 31% for ToT and GoT, while utilizing up to 84.4% and 87.3% less task-specific prompts, respectively.
Physics-Guided Fair Graph Sampling for Water Temperature Prediction in River Networks
Authors: Erhu He, Declan Kutscher, Yiqun Xie, Jacob Zwart, Zhe Jiang, Huaxiu Yao, Xiaowei Jia
Date: 2024-12-21 00:00:00
Tasks: Graph Sampling

This work introduces a novel graph neural networks (GNNs)-based method to predict stream water temperature and reduce model bias across locations of different income and education levels. Traditional physics-based models often have limited accuracy because they are necessarily approximations of reality. Recently, there has been an increasing interest of using GNNs in modeling complex water dynamics in stream networks. Despite their promise in improving the accuracy, GNNs can bring additional model bias through the aggregation process, where node features are updated by aggregating neighboring nodes. The bias can be especially pronounced when nodes with similar sensitive attributes are frequently connected. We introduce a new method that leverages physical knowledge to represent the node influence in GNNs, and then utilizes physics-based influence to refine the selection and weights over the neighbors. The objective is to facilitate equitable treatment over different sensitive groups in the graph aggregation, which helps reduce spatial bias over locations, especially for those in underprivileged groups. The results on the Delaware River Basin demonstrate the effectiveness of the proposed method in preserving equitable performance across locations in different sensitive groups.
Batch Selection for Multi-Label Classification Guided by Uncertainty and Dynamic Label Correlations
Authors: Ao Zhou, Bin Liu, Jin Wang, Grigorios Tsoumakas
Date: 2024-12-21 00:00:00
Tasks: Multi-class Classification, Multi-Label Classification, MUlTI-LABEL-ClASSIFICATION

The accuracy of deep neural networks is significantly influenced by the effectiveness of mini-batch construction during training. In single-label scenarios, such as binary and multi-class classification tasks, it has been demonstrated that batch selection algorithms preferring samples with higher uncertainty achieve better performance than difficulty-based methods. Although there are two batch selection methods tailored for multi-label data, none of them leverage important uncertainty information. Adapting the concept of uncertainty to multi-label data is not a trivial task, since there are two issues that should be tackled. First, traditional variance or entropy-based uncertainty measures ignore fluctuations of predictions within sliding windows and the importance of the current model state. Second, existing multi-label methods do not explicitly exploit the label correlations, particularly the uncertainty-based label correlations that evolve during the training process. In this paper, we propose an uncertainty-based multi-label batch selection algorithm. It assesses uncertainty for each label by considering differences between successive predictions and the confidence of current outputs, and further leverages dynamic uncertainty-based label correlations to emphasize instances whose uncertainty is synergistically expressed across multiple labels. Empirical studies demonstrate the effectiveness of our method in improving the performance and accelerating the convergence of various multi-label deep learning models.