pwc-archive/papers-with-abstracts huggingface dataset:
High Probability Bound for Cross-Learning Contextual Bandits with Unknown Context Distributions
Authors: Ruiyuan Huang, Zengfeng Huang
Date: 2024-10-05 00:00:00
Tasks: Multi-Armed Bandits

Motivated by applications in online bidding and sleeping bandits, we examine the problem of contextual bandits with cross learning, where the learner observes the loss associated with the action across all possible contexts, not just the current round's context. Our focus is on a setting where losses are chosen adversarially, and contexts are sampled i.i.d. from a specific distribution. This problem was first studied by Balseiro et al. (2019), who proposed an algorithm that achieves near-optimal regret under the assumption that the context distribution is known in advance. However, this assumption is often unrealistic. To address this issue, Schneider and Zimmert (2023) recently proposed a new algorithm that achieves nearly optimal expected regret. It is well-known that expected regret can be significantly weaker than high-probability bounds. In this paper, we present a novel, in-depth analysis of their algorithm and demonstrate that it actually achieves near-optimal regret with high probability. There are steps in the original analysis by Schneider and Zimmert (2023) that lead only to an expected bound by nature. In our analysis, we introduce several new insights. Specifically, we make extensive use of the weak dependency structure between different epochs, which was overlooked in previous analyses. Additionally, standard martingale inequalities are not directly applicable, so we refine martingale inequalities to complete our analysis.
pFedGame -- Decentralized Federated Learning using Game Theory in Dynamic Topology
Authors: Monik Raj Behera, Suchetana Chakraborty
Date: 2024-10-05 00:00:00
Tasks: Federated Learning, Model Poisoning

Conventional federated learning frameworks suffer from several challenges including performance bottlenecks at the central aggregation server, data bias, poor model convergence, and exposure to model poisoning attacks, and limited trust in the centralized infrastructure. In the current paper, a novel game theory-based approach called pFedGame is proposed for decentralized federated learning, best suitable for temporally dynamic networks. The proposed algorithm works without any centralized server for aggregation and incorporates the problem of vanishing gradients and poor convergence over temporally dynamic topology among federated learning participants. The solution comprises two sequential steps in every federated learning round, for every participant. First, it selects suitable peers for collaboration in federated learning. Secondly, it executes a two-player constant sum cooperative game to reach convergence by applying an optimal federated learning aggregation strategy. Experiments performed to assess the performance of pFedGame in comparison to existing methods in decentralized federated learning have shown promising results with accuracy higher than 70% for heterogeneous data.
Is Score Matching Suitable for Estimating Point Processes?
Authors: Haoqun Cao, Zizhuo Meng, Tianjun Ke, Feng Zhou
Date: 2024-10-05 00:00:00
Tasks: Point Processes

Score matching estimators have gained widespread attention in recent years partly because they are free from calculating the integral of normalizing constant, thereby addressing the computational challenges in maximum likelihood estimation (MLE). Some existing works have proposed score matching estimators for point processes. However, this work demonstrates that the incompleteness of the estimators proposed in those works renders them applicable only to specific problems, and they fail for more general point processes. To address this issue, this work introduces the weighted score matching estimator to point processes. Theoretically, we prove the consistency of our estimator and establish its rate of convergence. Experimental results indicate that our estimator accurately estimates model parameters on synthetic data and yields results consistent with MLE on real data. In contrast, existing score matching estimators fail to perform effectively. Codes are publicly available at \url{https://github.com/KenCao2007/WSM_TPP}.
Improving Temporal Link Prediction via Temporal Walk Matrix Projection
Authors: Xiaodong Lu, Leilei Sun, Tongyu Zhu, Weifeng Lv
Date: 2024-10-05 00:00:00
Tasks: Computational Efficiency, Graph Neural Network, Link Prediction

Temporal link prediction, aiming at predicting future interactions among entities based on historical interactions, is crucial for a series of real-world applications. Although previous methods have demonstrated the importance of relative encodings for effective temporal link prediction, computational efficiency remains a major concern in constructing these encodings. Moreover, existing relative encodings are usually constructed based on structural connectivity, where temporal information is seldom considered. To address the aforementioned issues, we first analyze existing relative encodings and unify them as a function of temporal walk matrices. This unification establishes a connection between relative encodings and temporal walk matrices, providing a more principled way for analyzing and designing relative encodings. Based on this analysis, we propose a new temporal graph neural network called TPNet, which introduces a temporal walk matrix that incorporates the time decay effect to simultaneously consider both temporal and structural information. Moreover, TPNet designs a random feature propagation mechanism with theoretical guarantees to implicitly maintain the temporal walk matrices, which improves the computation and storage efficiency. Experimental results on 13 benchmark datasets verify the effectiveness and efficiency of TPNet, where TPNet outperforms other baselines on most datasets and achieves a maximum speedup of $33.3 \times$ compared to the SOTA baseline. Our code can be found at \url{https://github.com/lxd99/TPNet}.
Symmetry From Scratch: Group Equivariance as a Supervised Learning Task
Authors: Haozhe Huang, Leo Kaixuan Cheng, Kaiwen Chen, Alán Aspuru-Guzik
Date: 2024-10-05 00:00:00
Tasks: Inductive Bias

In machine learning datasets with symmetries, the paradigm for backward compatibility with symmetry-breaking has been to relax equivariant architectural constraints, engineering extra weights to differentiate symmetries of interest. However, this process becomes increasingly over-engineered as models are geared towards specific symmetries/asymmetries hardwired of a particular set of equivariant basis functions. In this work, we introduce symmetry-cloning, a method for inducing equivariance in machine learning models. We show that general machine learning architectures (i.e., MLPs) can learn symmetries directly as a supervised learning task from group equivariant architectures and retain/break the learned symmetry for downstream tasks. This simple formulation enables machine learning models with group-agnostic architectures to capture the inductive bias of group-equivariant architectures.
Implicit Bias of Mirror Flow for Shallow Neural Networks in Univariate Regression
Authors: Shuang Liang, Guido Montúfar
Date: 2024-10-05 00:00:00

We examine the implicit bias of mirror flow in univariate least squares error regression with wide and shallow neural networks. For a broad class of potential functions, we show that mirror flow exhibits lazy training and has the same implicit bias as ordinary gradient flow when the network width tends to infinity. For ReLU networks, we characterize this bias through a variational problem in function space. Our analysis includes prior results for ordinary gradient flow as a special case and lifts limitations which required either an intractable adjustment of the training data or networks with skip connections. We further introduce scaled potentials and show that for these, mirror flow still exhibits lazy training but is not in the kernel regime. For networks with absolute value activations, we show that mirror flow with scaled potentials induces a rich class of biases, which generally cannot be captured by an RKHS norm. A takeaway is that whereas the parameter initialization determines how strongly the curvature of the learned function is penalized at different locations of the input space, the scaled potential determines how the different magnitudes of the curvature are penalized.
A Survey on LLM-based Code Generation for Low-Resource and Domain-Specific Programming Languages
Authors: Sathvik Joel, Jie JW Wu, Fatemeh H. Fard
Date: 2024-10-04 00:00:00
Tasks: Code Generation

Large Language Models (LLMs) have shown impressive capabilities in code generation for popular programming languages. However, their performance on Low-Resource Programming Languages (LRPLs) and Domain-Specific Languages (DSLs) remains a significant challenge, affecting millions of developers-3.5 million users in Rust alone-who cannot fully utilize LLM capabilities. LRPLs and DSLs encounter unique obstacles, including data scarcity and, for DSLs, specialized syntax that is poorly represented in general-purpose datasets. Addressing these challenges is crucial, as LRPLs and DSLs enhance development efficiency in specialized domains, such as finance and science. While several surveys discuss LLMs in software engineering, none focus specifically on the challenges and opportunities associated with LRPLs and DSLs. Our survey fills this gap by systematically reviewing the current state, methodologies, and challenges in leveraging LLMs for code generation in these languages. We filtered 111 papers from over 27,000 published studies between 2020 and 2024 to evaluate the capabilities and limitations of LLMs in LRPLs and DSLs. We report the LLMs used, benchmarks, and metrics for evaluation, strategies for enhancing performance, and methods for dataset collection and curation. We identified four main evaluation techniques and several metrics for assessing code generation in LRPLs and DSLs. Our analysis categorizes improvement methods into six groups and summarizes novel architectures proposed by researchers. Despite various techniques and metrics, a standard approach and benchmark dataset for evaluating code generation in LRPLs and DSLs are lacking. This survey serves as a resource for researchers and practitioners at the intersection of LLMs, software engineering, and specialized programming languages, laying the groundwork for future advancements in code generation for LRPLs and DSLs.
Optimizing Sparse Generalized Singular Vectors for Feature Selection in Proximal Support Vector Machines with Application to Breast and Ovarian Cancer Detection
Authors: Ugochukwu O. Ugwu, Michael Kirby
Date: 2024-10-04 00:00:00
Tasks: Binary Classification, feature selection

This paper presents approaches to compute sparse solutions of Generalized Singular Value Problem (GSVP). The GSVP is regularized by $\ell_1$-norm and $\ell_q$-penalty for $0<q<1$, resulting in the $\ell_1$-GSVP and $\ell_q$-GSVP formulations. The solutions of these problems are determined by applying the proximal gradient descent algorithm with a fixed step size. The inherent sparsity levels within the computed solutions are exploited for feature selection, and subsequently, binary classification with non-parallel Support Vector Machines (SVM). For our feature selection task, SVM is integrated into the $\ell_1$-GSVP and $\ell_q$-GSVP frameworks to derive the $\ell_1$-GSVPSVM and $\ell_q$-GSVPSVM variants. Machine learning applications to cancer detection are considered. We remarkably report near-to-perfect balanced accuracy across breast and ovarian cancer datasets using a few selected features.
Efficient Training of Neural Stochastic Differential Equations by Matching Finite Dimensional Distributions
Authors: Jianxin Zhang, Josh Viktorov, Doosan Jung, Emily Pitler
Date: 2024-10-04 00:00:00
Tasks: Computational Efficiency, scoring rule

Neural Stochastic Differential Equations (Neural SDEs) have emerged as powerful mesh-free generative models for continuous stochastic processes, with critical applications in fields such as finance, physics, and biology. Previous state-of-the-art methods have relied on adversarial training, such as GANs, or on minimizing distance measures between processes using signature kernels. However, GANs suffer from issues like instability, mode collapse, and the need for specialized training techniques, while signature kernel-based methods require solving linear PDEs and backpropagating gradients through the solver, whose computational complexity scales quadratically with the discretization steps. In this paper, we identify a novel class of strictly proper scoring rules for comparing continuous Markov processes. This theoretical finding naturally leads to a novel approach called Finite Dimensional Matching (FDM) for training Neural SDEs. Our method leverages the Markov property of SDEs to provide a computationally efficient training objective. This scoring rule allows us to bypass the computational overhead associated with signature kernels and reduces the training complexity from $O(D^2)$ to $O(D)$ per epoch, where $D$ represents the number of discretization steps of the process. We demonstrate that FDM achieves superior performance, consistently outperforming existing methods in terms of both computational efficiency and generative quality.
Measuring and Controlling Solution Degeneracy across Task-Trained Recurrent Neural Networks
Authors: Ann Huang, Satpreet H. Singh, Flavio Martinelli, Kanaka Rajan
Date: 2024-10-04 00:00:00

Task-trained recurrent neural networks (RNNs) are widely used in neuroscience and machine learning to model dynamical computations. To gain mechanistic insight into how neural systems solve tasks, prior work often reverse-engineers individual trained networks. However, different RNNs trained on the same task and achieving similar performance can exhibit strikingly different internal solutions-a phenomenon known as solution degeneracy. Here, we develop a unified framework to systematically quantify and control solution degeneracy across three levels: behavior, neural dynamics, and weight space. We apply this framework to 3,400 RNNs trained on four neuroscience-relevant tasks-flip-flop memory, sine wave generation, delayed discrimination, and path integration-while systematically varying task complexity, learning regime, network size, and regularization. We find that higher task complexity and stronger feature learning reduce degeneracy in neural dynamics but increase it in weight space, with mixed effects on behavior. In contrast, larger networks and structural regularization reduce degeneracy at all three levels. These findings empirically validate the Contravariance Principle and provide practical guidance for researchers aiming to tailor RNN solutions-whether to uncover shared neural mechanisms or to model individual variability observed in biological systems. This work provides a principled framework for quantifying and controlling solution degeneracy in task-trained RNNs, offering new tools for building more interpretable and biologically grounded models of neural computation.
LLM-TOPLA: Efficient LLM Ensemble by Maximising Diversity
Authors: Selim Furkan Tekin, Fatih Ilhan, Tiansheng Huang, Sihao Hu, Ling Liu
Date: 2024-10-04 00:00:00
Tasks: Diversity, Ensemble Pruning, GSM8K, MMLU

Combining large language models during training or at inference time has shown substantial performance gain over component LLMs. This paper presents LLM-TOPLA, a diversity-optimized LLM ensemble method with three unique properties: (i) We introduce the focal diversity metric to capture the diversity-performance correlation among component LLMs of an ensemble. (ii) We develop a diversity-optimized ensemble pruning algorithm to select the top-k sub-ensembles from a pool of $N$ base LLMs. Our pruning method recommends top-performing LLM subensembles of size $S$, often much smaller than $N$. (iii) We generate new output for each prompt query by utilizing a learn-to-ensemble approach, which learns to detect and resolve the output inconsistency among all component LLMs of an ensemble. Extensive evaluation on four different benchmarks shows good performance gain over the best LLM ensemble methods: (i) In constrained solution set problems, LLM-TOPLA outperforms the best-performing ensemble (Mixtral) by 2.2\% in accuracy on MMLU and the best-performing LLM ensemble (MoreAgent) on GSM8k by 2.1\%. (ii) In generative tasks, LLM-TOPLA outperforms the top-2 performers (Llama70b/Mixtral) on SearchQA by $3.9\mathrm{x}$ in F1, and on XSum by more than $38$ in ROUGE-1. Our code and dataset, which contains outputs of 8 modern LLMs on 4 benchmarks is available at https://github.com/git-disl/llm-topla
UFLUX v2.0: A Process-Informed Machine Learning Framework for Efficient and Explainable Modelling of Terrestrial Carbon Uptake
Authors: Wenquan Dong, Songyan Zhu, Jian Xu, Casey M. Ryan, Man Chen, Jingya Zeng, Hao Yu, Congfeng Cao, Jiancheng Shi
Date: 2024-10-04 00:00:00

Gross Primary Productivity (GPP), the amount of carbon plants fixed by photosynthesis, is pivotal for understanding the global carbon cycle and ecosystem functioning. Process-based models built on the knowledge of ecological processes are susceptible to biases stemming from their assumptions and approximations. These limitations potentially result in considerable uncertainties in global GPP estimation, which may pose significant challenges to our Net Zero goals. This study presents UFLUX v2.0, a process-informed model that integrates state-of-art ecological knowledge and advanced machine learning techniques to reduce uncertainties in GPP estimation by learning the biases between process-based models and eddy covariance (EC) measurements. In our findings, UFLUX v2.0 demonstrated a substantial improvement in model accuracy, achieving an R^2 of 0.79 with a reduced RMSE of 1.60 g C m^-2 d^-1, compared to the process-based model's R^2 of 0.51 and RMSE of 3.09 g C m^-2 d^-1. Our global GPP distribution analysis indicates that while UFLUX v2.0 and the process-based model achieved similar global total GPP (137.47 Pg C and 132.23 Pg C, respectively), they exhibited large differences in spatial distribution, particularly in latitudinal gradients. These differences are very likely due to systematic biases in the process-based model and differing sensitivities to climate and environmental conditions. This study offers improved adaptability for GPP modelling across diverse ecosystems, and further enhances our understanding of global carbon cycles and its responses to environmental changes.
Oscillatory State-Space Models
Authors: T. Konstantin Rusch, Daniela Rus
Date: 2024-10-04 00:00:00
Tasks: Mamba, State Space Models

We propose Linear Oscillatory State-Space models (LinOSS) for efficiently learning on long sequences. Inspired by cortical dynamics of biological neural networks, we base our proposed LinOSS model on a system of forced harmonic oscillators. A stable discretization, integrated over time using fast associative parallel scans, yields the proposed state-space model. We prove that LinOSS produces stable dynamics only requiring nonnegative diagonal state matrix. This is in stark contrast to many previous state-space models relying heavily on restrictive parameterizations. Moreover, we rigorously show that LinOSS is universal, i.e., it can approximate any continuous and causal operator mapping between time-varying functions, to desired accuracy. In addition, we show that an implicit-explicit discretization of LinOSS perfectly conserves the symmetry of time reversibility of the underlying dynamics. Together, these properties enable efficient modeling of long-range interactions, while ensuring stable and accurate long-horizon forecasting. Finally, our empirical results, spanning a wide range of time-series tasks from mid-range to very long-range classification and regression, as well as long-horizon forecasting, demonstrate that our proposed LinOSS model consistently outperforms state-of-the-art sequence models. Notably, LinOSS outperforms Mamba by nearly 2x and LRU by 2.5x on a sequence modeling task with sequences of length 50k.
GAS-Norm: Score-Driven Adaptive Normalization for Non-Stationary Time Series Forecasting in Deep Learning
Authors: Edoardo Urettini, Daniele Atzeni, Reshawn J. Ramjattan, Antonio Carta
Date: 2024-10-04 00:00:00
Tasks: Time Series, Time Series Forecasting

Despite their popularity, deep neural networks (DNNs) applied to time series forecasting often fail to beat simpler statistical models. One of the main causes of this suboptimal performance is the data non-stationarity present in many processes. In particular, changes in the mean and variance of the input data can disrupt the predictive capability of a DNN. In this paper, we first show how DNN forecasting models fail in simple non-stationary settings. We then introduce GAS-Norm, a novel methodology for adaptive time series normalization and forecasting based on the combination of a Generalized Autoregressive Score (GAS) model and a Deep Neural Network. The GAS approach encompasses a score-driven family of models that estimate the mean and variance at each new observation, providing updated statistics to normalize the input data of the deep model. The output of the DNN is eventually denormalized using the statistics forecasted by the GAS model, resulting in a hybrid approach that leverages the strengths of both statistical modeling and deep learning. The adaptive normalization improves the performance of the model in non-stationary settings. The proposed approach is model-agnostic and can be applied to any DNN forecasting model. To empirically validate our proposal, we first compare GAS-Norm with other state-of-the-art normalization methods. We then combine it with state-of-the-art DNN forecasting models and test them on real-world datasets from the Monash open-access forecasting repository. Results show that deep forecasting models improve their performance in 21 out of 25 settings when combined with GAS-Norm compared to other normalization methods.
End-to-End Reaction Field Energy Modeling via Deep Learning based Voxel-to-voxel Transform
Authors: Yongxian Wu, Qiang Zhu, Ray Luo
Date: 2024-10-04 00:00:00

In computational biochemistry and biophysics, understanding the role of electrostatic interactions is crucial for elucidating the structure, dynamics, and function of biomolecules. The Poisson-Boltzmann (PB) equation is a foundational tool for modeling these interactions by describing the electrostatic potential in and around charged molecules. However, solving the PB equation presents significant computational challenges due to the complexity of biomolecular surfaces and the need to account for mobile ions. While traditional numerical methods for solving the PB equation are accurate, they are computationally expensive and scale poorly with increasing system size. To address these challenges, we introduce PBNeF, a novel machine learning approach inspired by recent advancements in neural network-based partial differential equation solvers. Our method formulates the input and boundary electrostatic conditions of the PB equation into a learnable voxel representation, enabling the use of a neural field transformer to predict the PB solution and, subsequently, the reaction field potential energy. Extensive experiments demonstrate that PBNeF achieves over a 100-fold speedup compared to traditional PB solvers, while maintaining accuracy comparable to the Generalized Born (GB) model.