pwc-archive/papers-with-abstracts huggingface dataset:
A Unified Perspective on the Dynamics of Deep Transformers
Authors: Valérie Castin, Pierre Ablin, José Antonio Carrillo, Gabriel Peyré
Date: 2025-01-30 00:00:00

Transformers, which are state-of-the-art in most machine learning tasks, represent the data as sequences of vectors called tokens. This representation is then exploited by the attention function, which learns dependencies between tokens and is key to the success of Transformers. However, the iterative application of attention across layers induces complex dynamics that remain to be fully understood. To analyze these dynamics, we identify each input sequence with a probability measure and model its evolution as a Vlasov equation called Transformer PDE, whose velocity field is non-linear in the probability measure. Our first set of contributions focuses on compactly supported initial data. We show the Transformer PDE is well-posed and is the mean-field limit of an interacting particle system, thus generalizing and extending previous analysis to several variants of self-attention: multi-head attention, L2 attention, Sinkhorn attention, Sigmoid attention, and masked attention--leveraging a conditional Wasserstein framework. In a second set of contributions, we are the first to study non-compactly supported initial conditions, by focusing on Gaussian initial data. Again for different types of attention, we show that the Transformer PDE preserves the space of Gaussian measures, which allows us to analyze the Gaussian case theoretically and numerically to identify typical behaviors. This Gaussian analysis captures the evolution of data anisotropy through a deep Transformer. In particular, we highlight a clustering phenomenon that parallels previous results in the non-normalized discrete case.
Update Estimation and Scheduling for Over-the-Air Federated Learning with Energy Harvesting Devices
Authors: Furkan Bagci, Busra Tegin, Mohammad Kazemi, Tolga M. Duman
Date: 2025-01-30 00:00:00
Tasks: Federated Learning, Scheduling

We study over-the-air (OTA) federated learning (FL) for energy harvesting devices with heterogeneous data distribution over wireless fading multiple access channel (MAC). To address the impact of low energy arrivals and data heterogeneity on global learning, we propose user scheduling strategies. Specifically, we develop two approaches: 1) entropy-based scheduling for known data distributions and 2) least-squares-based user representation estimation for scheduling with unknown data distributions at the parameter server. Both methods aim to select diverse users, mitigating bias and enhancing convergence. Numerical and analytical results demonstrate improved learning performance by reducing redundancy and conserving energy.
Random Feature Representation Boosting
Authors: Nikita Zozoulenko, Thomas Cass, Lukas Gonon
Date: 2025-01-30 00:00:00

We introduce Random Feature Representation Boosting (RFRBoost), a novel method for constructing deep residual random feature neural networks (RFNNs) using boosting theory. RFRBoost uses random features at each layer to learn the functional gradient of the network representation, enhancing performance while preserving the convex optimization benefits of RFNNs. In the case of MSE loss, we obtain closed-form solutions to greedy layer-wise boosting with random features. For general loss functions, we show that fitting random feature residual blocks reduces to solving a quadratically constrained least squares problem. We demonstrate, through numerical experiments on 91 tabular datasets for regression and classification, that RFRBoost significantly outperforms traditional RFNNs and end-to-end trained MLP ResNets, while offering substantial computational advantages and theoretical guarantees stemming from boosting theory.
Leveraging Sparsity for Sample-Efficient Preference Learning: A Theoretical Perspective
Authors: Yunzhen Yao, Lie He, Michael Gastpar
Date: 2025-01-30 00:00:00

This paper considers the sample-efficiency of preference learning, which models and predicts human choices based on comparative judgments. The minimax optimal estimation rate $\Theta(d/n)$ in traditional estimation theory requires that the number of samples $n$ scales linearly with the dimensionality of the feature space $d$. However, the high dimensionality of the feature space and the high cost of collecting human-annotated data challenge the efficiency of traditional estimation methods. To remedy this, we leverage sparsity in the preference model and establish sharp estimation rates. We show that under the sparse random utility model, where the parameter of the reward function is $k$-sparse, the minimax optimal rate can be reduced to $\Theta(k/n \log(d/k))$. Furthermore, we analyze the $\ell_{1}$-regularized estimator and show that it achieves near-optimal rate under mild assumptions on the Gram matrix. Experiments on synthetic data and LLM alignment data validate our theoretical findings, showing that sparsity-aware methods significantly reduce sample complexity and improve prediction accuracy.
ReactEmbed: A Cross-Domain Framework for Protein-Molecule Representation Learning via Biochemical Reaction Networks
Authors: Amitay Sicherman, Kira Radinsky
Date: 2025-01-30 00:00:00
Tasks: Contrastive Learning, Drug Discovery, Molecular Property Prediction, Prediction, Property Prediction, Representation Learning

The challenge in computational biology and drug discovery lies in creating comprehensive representations of proteins and molecules that capture their intrinsic properties and interactions. Traditional methods often focus on unimodal data, such as protein sequences or molecular structures, limiting their ability to capture complex biochemical relationships. This work enhances these representations by integrating biochemical reactions encompassing interactions between molecules and proteins. By leveraging reaction data alongside pre-trained embeddings from state-of-the-art protein and molecule models, we develop ReactEmbed, a novel method that creates a unified embedding space through contrastive learning. We evaluate ReactEmbed across diverse tasks, including drug-target interaction, protein-protein interaction, protein property prediction, and molecular property prediction, consistently surpassing all current state-of-the-art models. Notably, we showcase ReactEmbed's practical utility through successful implementation in lipid nanoparticle-based drug delivery, enabling zero-shot prediction of blood-brain barrier permeability for protein-nanoparticle complexes. The code and comprehensive database of reaction pairs are available for open use at \href{https://github.com/amitaysicherman/ReactEmbed}{GitHub}.
Sebra: Debiasing Through Self-Guided Bias Ranking
Authors: Adarsh Kappiyath, Abhra Chaudhuri, Ajay Jaiswal, Ziquan Liu, Yunpeng Li, Xiatian Zhu, Lu Yin
Date: 2025-01-30 00:00:00
Tasks: Contrastive Learning

Ranking samples by fine-grained estimates of spuriosity (the degree to which spurious cues are present) has recently been shown to significantly benefit bias mitigation, over the traditional binary biased-\textit{vs}-unbiased partitioning of train sets. However, this spuriosity ranking comes with the requirement of human supervision. In this paper, we propose a debiasing framework based on our novel \ul{Se}lf-Guided \ul{B}ias \ul{Ra}nking (\emph{Sebra}), that mitigates biases (spurious correlations) via an automatic ranking of data points by spuriosity within their respective classes. Sebra leverages a key local symmetry in Empirical Risk Minimization (ERM) training -- the ease of learning a sample via ERM inversely correlates with its spuriousity; the fewer spurious correlations a sample exhibits, the harder it is to learn, and vice versa. However, globally across iterations, ERM tends to deviate from this symmetry. Sebra dynamically steers ERM to correct this deviation, facilitating the sequential learning of attributes in increasing order of difficulty, \ie, decreasing order of spuriosity. As a result, the sequence in which Sebra learns samples naturally provides spuriousity rankings. We use the resulting fine-grained bias characterization in a contrastive learning framework to mitigate biases from multiple sources. Extensive experiments show that Sebra consistently outperforms previous state-of-the-art unsupervised debiasing techniques across multiple standard benchmarks, including UrbanCars, BAR, CelebA, and ImageNet-1K. Code, pre-trained models, and training logs are available at https://kadarsh22.github.io/sebra_iclr25/.
Reducing Aleatoric and Epistemic Uncertainty through Multi-modal Data Acquisition
Authors: Arthur Hoarau, Benjamin Quost, Sébastien Destercke, Willem Waegeman
Date: 2025-01-30 00:00:00
Tasks: Active Learning, Disentanglement, Uncertainty Quantification

To generate accurate and reliable predictions, modern AI systems need to combine data from multiple modalities, such as text, images, audio, spreadsheets, and time series. Multi-modal data introduces new opportunities and challenges for disentangling uncertainty: it is commonly assumed in the machine learning community that epistemic uncertainty can be reduced by collecting more data, while aleatoric uncertainty is irreducible. However, this assumption is challenged in modern AI systems when information is obtained from different modalities. This paper introduces an innovative data acquisition framework where uncertainty disentanglement leads to actionable decisions, allowing sampling in two directions: sample size and data modality. The main hypothesis is that aleatoric uncertainty decreases as the number of modalities increases, while epistemic uncertainty decreases by collecting more observations. We provide proof-of-concept implementations on two multi-modal datasets to showcase our data acquisition framework, which combines ideas from active learning, active feature acquisition and uncertainty quantification.
Statistical multi-metric evaluation and visualization of LLM system predictive performance
Authors: Samuel Ackerman, Eitan Farchi, Orna Raz, Assaf Toledo
Date: 2025-01-30 00:00:00
Tasks: Code Generation, Decision Making, Large Language Model

The evaluation of generative or discriminative large language model (LLM)-based systems is often a complex multi-dimensional problem. Typically, a set of system configuration alternatives are evaluated on one or more benchmark datasets, each with one or more evaluation metrics, which may differ between datasets. We often want to evaluate -- with a statistical measure of significance -- whether systems perform differently either on a given dataset according to a single metric, on aggregate across metrics on a dataset, or across datasets. Such evaluations can be done to support decision-making, such as deciding whether a particular system component change (e.g., choice of LLM or hyperparameter values) significantly improves performance over the current system configuration, or, more generally, whether a fixed set of system configurations (e.g., a leaderboard list) have significantly different performances according to metrics of interest. We present a framework implementation that automatically performs the correct statistical tests, properly aggregates the statistical results across metrics and datasets (a nontrivial task), and can visualize the results. The framework is demonstrated on the multi-lingual code generation benchmark CrossCodeEval, for several state-of-the-art LLMs.
Fundamental Challenges in Evaluating Text2SQL Solutions and Detecting Their Limitations
Authors: Cedric Renggli, Ihab F. Ilyas, Theodoros Rekatsinas
Date: 2025-01-30 00:00:00

In this work, we dive into the fundamental challenges of evaluating Text2SQL solutions and highlight potential failure causes and the potential risks of relying on aggregate metrics in existing benchmarks. We identify two largely unaddressed limitations in current open benchmarks: (1) data quality issues in the evaluation data, mainly attributed to the lack of capturing the probabilistic nature of translating a natural language description into a structured query (e.g., NL ambiguity), and (2) the bias introduced by using different match functions as approximations for SQL equivalence. To put both limitations into context, we propose a unified taxonomy of all Text2SQL limitations that can lead to both prediction and evaluation errors. We then motivate the taxonomy by providing a survey of Text2SQL limitations using state-of-the-art Text2SQL solutions and benchmarks. We describe the causes of limitations with real-world examples and propose potential mitigation solutions for each category in the taxonomy. We conclude by highlighting the open challenges encountered when deploying such mitigation strategies or attempting to automatically apply the taxonomy.
GDformer: Going Beyond Subsequence Isolation for Multivariate Time Series Anomaly Detection
Authors: Qingxiang Liu, Chenghao Liu, Sheng Sun, Di Yao, Yuxuan Liang
Date: 2025-01-30 00:00:00
Tasks: Anomaly Detection, Time Series, Time Series Anomaly Detection, Unsupervised Anomaly Detection

Unsupervised anomaly detection of multivariate time series is a challenging task, given the requirements of deriving a compact detection criterion without accessing the anomaly points. The existing methods are mainly based on reconstruction error or association divergence, which are both confined to isolated subsequences with limited horizons, hardly promising unified series-level criterion. In this paper, we propose the Global Dictionary-enhanced Transformer (GDformer) with a renovated dictionary-based cross attention mechanism to cultivate the global representations shared by all normal points in the entire series. Accordingly, the cross-attention maps reflect the correlation weights between the point and global representations, which naturally leads to the representation-wise similarity-based detection criterion. To foster more compact detection boundary, prototypes are introduced to capture the distribution of normal point-global correlation weights. GDformer consistently achieves state-of-the-art unsupervised anomaly detection performance on five real-world benchmark datasets. Further experiments validate the global dictionary has great transferability among various datasets. The code is available at https://github.com/yuppielqx/GDformer.
Neural Network Modeling of Microstructure Complexity Using Digital Libraries
Authors: Yingjie Zhao, Zhiping Xu
Date: 2025-01-30 00:00:00
Tasks: Vector Graphics

Microstructure evolution in matter is often modeled numerically using field or level-set solvers, mirroring the dual representation of spatiotemporal complexity in terms of pixel or voxel data, and geometrical forms in vector graphics. Motivated by this analog, as well as the structural and event-driven nature of artificial and spiking neural networks, respectively, we evaluate their performance in learning and predicting fatigue crack growth and Turing pattern development. Predictions are made based on digital libraries constructed from computer simulations, which can be replaced by experimental data to lift the mathematical overconstraints of physics. Our assessment suggests that the leaky integrate-and-fire neuron model offers superior predictive accuracy with fewer parameters and less memory usage, alleviating the accuracy-cost tradeoff in contrast to the common practices in computer vision tasks. Examination of network architectures shows that these benefits arise from its reduced weight range and sparser connections. The study highlights the capability of event-driven models in tackling problems with evolutionary bulk-phase and interface behaviors using the digital library approach.
Genetic Algorithm with Innovative Chromosome Patterns in the Breeding Process
Authors: Qingchuan Lyu
Date: 2025-01-30 00:00:00
Tasks: Combinatorial Optimization, Diversity, Scheduling

This paper proposes Genetic Algorithm with Border Trades (GAB), a novel modification of the standard genetic algorithm that enhances exploration by incorporating new chromosome patterns in the breeding process. This approach significantly mitigates premature convergence and improves search diversity. Empirically, GAB achieves up to 8x higher fitness and 10x faster convergence on complex job scheduling problems compared to standard Genetic Algorithms, reaching average fitness scores of 888 versus 106 in under 20 seconds. On the classic Flip-Flop problem, GAB consistently finds optimal or near-optimal solutions in fewer generations, even as input sizes scale to thousands of bits. These results highlight GAB as a highly effective and computationally efficient alternative for solving large-scale combinatorial optimization problems.
Decentralized Projection-free Online Upper-Linearizable Optimization with Applications to DR-Submodular Optimization
Authors: Yiyang Lu, Mohammad Pedramfar, Vaneet Aggarwal
Date: 2025-01-30 00:00:00

We introduce a novel framework for decentralized projection-free optimization, extending projection-free methods to a broader class of upper-linearizable functions. Our approach leverages decentralized optimization techniques with the flexibility of upper-linearizable function frameworks, effectively generalizing traditional DR-submodular function optimization. We obtain the regret of $O(T^{1-\theta/2})$ with communication complexity of $O(T^{\theta})$ and number of linear optimization oracle calls of $O(T^{2\theta})$ for decentralized upper-linearizable function optimization, for any $0\le \theta \le 1$. This approach allows for the first results for monotone up-concave optimization with general convex constraints and non-monotone up-concave optimization with general convex constraints. Further, the above results for first order feedback are extended to zeroth order, semi-bandit, and bandit feedback.
Estimating Multi-chirp Parameters using Curvature-guided Langevin Monte Carlo
Authors: Sattwik Basu, Debottam Dutta, Yu-Lin Wei, Romit Roy Choudhury
Date: 2025-01-30 00:00:00

This paper considers the problem of estimating chirp parameters from a noisy mixture of chirps. While a rich body of work exists in this area, challenges remain when extending these techniques to chirps of higher order polynomials. We formulate this as a non-convex optimization problem and propose a modified Langevin Monte Carlo (LMC) sampler that exploits the average curvature of the objective function to reliably find the minimizer. Results show that our Curvature-guided LMC (CG-LMC) algorithm is robust and succeeds even in low SNR regimes, making it viable for practical applications.
Advancing Personalized Federated Learning: Integrative Approaches with AI for Enhanced Privacy and Customization
Authors: Kevin Cooper, Michael Geller
Date: 2025-01-30 00:00:00
Tasks: Decision Making, Federated Learning, Personalized Federated Learning, Privacy Preserving, Transfer Learning

In the age of data-driven decision making, preserving privacy while providing personalized experiences has become paramount. Personalized Federated Learning (PFL) offers a promising framework by decentralizing the learning process, thus ensuring data privacy and reducing reliance on centralized data repositories. However, the integration of advanced Artificial Intelligence (AI) techniques within PFL remains underexplored. This paper proposes a novel approach that enhances PFL with cutting-edge AI methodologies including adaptive optimization, transfer learning, and differential privacy. We present a model that not only boosts the performance of individual client models but also ensures robust privacy-preserving mechanisms and efficient resource utilization across heterogeneous networks. Empirical results demonstrate significant improvements in model accuracy and personalization, along with stringent privacy adherence, as compared to conventional federated learning models. This work paves the way for a new era of truly personalized and privacy-conscious AI systems, offering significant implications for industries requiring compliance with stringent data protection regulations.
Continually Evolved Multimodal Foundation Models for Cancer Prognosis
Authors: Jie Peng, Shuang Zhou, Longwei Yang, Yiran Song, Mohan Zhang, Kaixiong Zhou, Feng Xie, Mingquan Lin, Rui Zhang, Tianlong Chen
Date: 2025-01-30 00:00:00
Tasks: Predicting Patient Outcomes, Prognosis

Cancer prognosis is a critical task that involves predicting patient outcomes and survival rates. To enhance prediction accuracy, previous studies have integrated diverse data modalities, such as clinical notes, medical images, and genomic data, leveraging their complementary information. However, existing approaches face two major limitations. First, they struggle to incorporate newly arrived data with varying distributions into training, such as patient records from different hospitals, thus rendering sub-optimal generalizability and limited utility in real-world applications. Second, most multimodal integration methods rely on simplistic concatenation or task-specific pipelines, which fail to capture the complex interdependencies across modalities. To address these, we propose a continually evolving multi-modal foundation model. Extensive experiments on the TCGA dataset demonstrate the effectiveness of our approach, highlighting its potential to advance cancer prognosis by enabling robust and adaptive multimodal integration.
Faster Convergence of Riemannian Stochastic Gradient Descent with Increasing Batch Size
Authors: Kanata Oowada, Hideaki Iiduka
Date: 2025-01-30 00:00:00
Tasks: Low-Rank Matrix Completion, Matrix Completion

Many models used in machine learning have become so large that even computer computation of the full gradient of the loss function is impractical. This has made it necessary to efficiently train models using limited available information, such as batch size and learning rate. We have theoretically analyzed the use of Riemannian stochastic gradient descent (RSGD) and found that using an increasing batch size leads to faster RSGD convergence than using a constant batch size not only with a constant learning rate but also with a decaying learning rate, such as cosine annealing decay and polynomial decay. In particular, RSGD has a better convergence rate $O(\frac{1}{\sqrt{T}})$ than the existing rate $O(\frac{\sqrt{\log T}}{\sqrt[4]{T}})$ with a diminishing learning rate, where $T$ is the number of iterations. The results of experiments on principal component analysis and low-rank matrix completion problems confirmed that, except for the MovieLens dataset and a constant learning rate, using a polynomial growth batch size or an exponential growth batch size results in better performance than using a constant batch size.
Large Language Models for Cryptocurrency Transaction Analysis: A Bitcoin Case Study
Authors: Yuchen Lei, Yuexin Xiang, Qin Wang, Rafael Dowsley, Tsz Hon Yuen, Jiangshan Yu
Date: 2025-01-30 00:00:00

Cryptocurrencies are widely used, yet current methods for analyzing transactions heavily rely on opaque, black-box models. These lack interpretability and adaptability, failing to effectively capture behavioral patterns. Many researchers, including us, believe that Large Language Models (LLMs) could bridge this gap due to their robust reasoning abilities for complex tasks. In this paper, we test this hypothesis by applying LLMs to real-world cryptocurrency transaction graphs, specifically within the Bitcoin network. We introduce a three-tiered framework to assess LLM capabilities: foundational metrics, characteristic overview, and contextual interpretation. This includes a new, human-readable graph representation format, LLM4TG, and a connectivity-enhanced sampling algorithm, CETraS, which simplifies larger transaction graphs. Experimental results show that LLMs excel at foundational metrics and offer detailed characteristic overviews. Their effectiveness in contextual interpretation suggests they can provide useful explanations of transaction behaviors, even with limited labeled data.