pwc-archive/papers-with-abstracts huggingface dataset:
Homophily-aware Heterogeneous Graph Contrastive Learning
Authors: Haosen Wang, Chenglong Shi, Can Xu, Surong Yan, Pan Tang
Date: 2025-01-15 00:00:00
Tasks: Contrastive Learning

Heterogeneous graph pre-training (HGP) has demonstrated remarkable performance across various domains. However, the issue of heterophily in real-world heterogeneous graphs (HGs) has been largely overlooked. To bridge this research gap, we proposed a novel heterogeneous graph contrastive learning framework, termed HGMS, which leverages connection strength and multi-view self-expression to learn homophilous node representations. Specifically, we design a heterogeneous edge dropping augmentation strategy that enhances the homophily of augmented views. Moreover, we introduce a multi-view self-expressive learning method to infer the homophily between nodes. In practice, we develop two approaches to solve the self-expressive matrix. The solved self-expressive matrix serves as an additional augmented view to provide homophilous information and is used to identify false negatives in contrastive loss. Extensive experimental results demonstrate the superiority of HGMS across different downstream tasks.
Complexity Control Facilitates Reasoning-Based Compositional Generalization in Transformers
Authors: Zhongwang Zhang, Pengxiao Lin, Zhiwei Wang, Yaoyu Zhang, Zhi-Qin John Xu
Date: 2025-01-15 00:00:00
Tasks: Image Generation

Transformers have demonstrated impressive capabilities across various tasks, yet their performance on compositional problems remains a subject of debate. In this study, we investigate the internal mechanisms underlying Transformers' behavior in compositional tasks. We find that complexity control strategies significantly influence whether the model learns primitive-level rules that generalize out-of-distribution (reasoning-based solutions) or relies solely on memorized mappings (memory-based solutions). By applying masking strategies to the model's information circuits and employing multiple complexity metrics, we reveal distinct internal working mechanisms associated with different solution types. Further analysis reveals that reasoning-based solutions exhibit a lower complexity bias, which aligns with the well-studied neuron condensation phenomenon. This lower complexity bias is hypothesized to be the key factor enabling these solutions to learn reasoning rules. We validate these conclusions across multiple real-world datasets, including image generation and natural language processing tasks, confirming the broad applicability of our findings.
Mitigating Domain Shift in Federated Learning via Intra- and Inter-Domain Prototypes
Authors: Huy Q. Le, Ye Lin Tun, Yu Qiao, Minh N. H. Nguyen, Keon Oh Kim, Choong Seon Hong
Date: 2025-01-15 00:00:00
Tasks: Federated Learning

Federated Learning (FL) has emerged as a decentralized machine learning technique, allowing clients to train a global model collaboratively without sharing private data. However, most FL studies ignore the crucial challenge of heterogeneous domains where each client has a distinct feature distribution, which is common in real-world scenarios. Prototype learning, which leverages the mean feature vectors within the same classes, has become a prominent solution for federated learning under domain skew. However, existing federated prototype learning methods only consider inter-domain prototypes on the server and overlook intra-domain characteristics. In this work, we introduce a novel federated prototype learning method, namely I$^2$PFL, which incorporates $\textbf{I}$ntra-domain and $\textbf{I}$nter-domain $\textbf{P}$rototypes, to mitigate domain shifts and learn a generalized global model across multiple domains in federated learning. To construct intra-domain prototypes, we propose feature alignment with MixUp-based augmented prototypes to capture the diversity of local domains and enhance the generalization of local features. Additionally, we introduce a reweighting mechanism for inter-domain prototypes to generate generalized prototypes to provide inter-domain knowledge and reduce domain skew across multiple clients. Extensive experiments on the Digits, Office-10, and PACS datasets illustrate the superior performance of our method compared to other baselines.
Learning Hyperplane Tree: A Piecewise Linear and Fully Interpretable Decision-making Framework
Authors: Hongyi Li, Jun Xu, William Ward Armstrong
Date: 2025-01-15 00:00:00
Tasks: Decision Making

This paper introduces a novel tree-based model, Learning Hyperplane Tree (LHT), which outperforms state-of-the-art (SOTA) tree models for classification tasks on several public datasets. The structure of LHT is simple and efficient: it partitions the data using several hyperplanes to progressively distinguish between target and non-target class samples. Although the separation is not perfect at each stage, LHT effectively improves the distinction through successive partitions. During testing, a sample is classified by evaluating the hyperplanes defined in the branching blocks and traversing down the tree until it reaches the corresponding leaf block. The class of the test sample is then determined using the piecewise linear membership function defined in the leaf blocks, which is derived through least-squares fitting and fuzzy logic. LHT is highly transparent and interpretable--at each branching block, the contribution of each feature to the classification can be clearly observed.
Score-based 3D molecule generation with neural fields
Authors: Matthieu Kirchmeyer, Pedro O. Pinheiro, Saeed Saremi
Date: 2025-01-15 00:00:00
Tasks: 3D Molecule Generation

We introduce a new representation for 3D molecules based on their continuous atomic density fields. Using this representation, we propose a new model based on walk-jump sampling for unconditional 3D molecule generation in the continuous space using neural fields. Our model, FuncMol, encodes molecular fields into latent codes using a conditional neural field, samples noisy codes from a Gaussian-smoothed distribution with Langevin MCMC (walk), denoises these samples in a single step (jump), and finally decodes them into molecular fields. FuncMol performs all-atom generation of 3D molecules without assumptions on the molecular structure and scales well with the size of molecules, unlike most approaches. Our method achieves competitive results on drug-like molecules and easily scales to macro-cyclic peptides, with at least one order of magnitude faster sampling. The code is available at https://github.com/prescient-design/funcmol.
Exploring the Efficacy of Meta-Learning: Unveiling Superior Data Diversity Utilization of MAML Over Pre-training
Authors: Kavita Selva, Satita Vittayaareekul, Brando Miranda
Date: 2025-01-15 00:00:00
Tasks: Diversity, Meta-Learning

Currently, data and model size dominate the narrative in the training of super-large, powerful models. However, there has been a lack of exploration on the effect of other attributes of the training dataset on model performance. We hypothesize that dataset diversity can impact the performance of vision models. Our study shows positive correlations between test set accuracy and data diversity, providing an argument for furthering the research of dataset attributes beyond size. We analyzed pre-training and model-agnostic meta-learning methods on twelve popular visual datasets (e.g., Omniglot, CIFAR-FS, Aircraft) and five model configurations, including MAML variants with different numbers of inner gradient steps and supervised learning. We show moderate to strong positive correlations (R-squared: 0.15-0.42) between accuracy and data diversity and weaker but significant correlations (R-squared: ~0.2) between loss and diversity. These findings support our hypothesis and demonstrate a promising way for a deeper exploration of how formal data diversity influences model performance. This initial study highlights the potential of (Task2Vec) data diversity as a valuable measure in the rapidly evolving field of large-scale learning and emphasizes that understanding the dataset is key to building more powerful and generalizable models.
SuperSAM: Crafting a SAM Supernetwork via Structured Pruning and Unstructured Parameter Prioritization
Authors: Waqwoya Abebe, Sadegh Jafari, Sixing Yu, Akash Dutta, Jan Strube, Nathan R. Tallent, Luanzheng Guo, Pablo Munoz, Ali Jannesari
Date: 2025-01-15 00:00:00
Tasks: Neural Architecture Search

Neural Architecture Search (NAS) is a powerful approach of automating the design of efficient neural architectures. In contrast to traditional NAS methods, recently proposed one-shot NAS methods prove to be more efficient in performing NAS. One-shot NAS works by generating a singular weight-sharing supernetwork that acts as a search space (container) of subnetworks. Despite its achievements, designing the one-shot search space remains a major challenge. In this work we propose a search space design strategy for Vision Transformer (ViT)-based architectures. In particular, we convert the Segment Anything Model (SAM) into a weight-sharing supernetwork called SuperSAM. Our approach involves automating the search space design via layer-wise structured pruning and parameter prioritization. While the structured pruning applies probabilistic removal of certain transformer layers, parameter prioritization performs weight reordering and slicing of MLP-blocks in the remaining layers. We train supernetworks on several datasets using the sandwich rule. For deployment, we enhance subnetwork discovery by utilizing a program autotuner to identify efficient subnetworks within the search space. The resulting subnetworks are 30-70% smaller in size compared to the original pre-trained SAM ViT-B, yet outperform the pretrained model. Our work introduces a new and effective method for ViT NAS search-space design.
Scalable Bayesian Physics-Informed Kolmogorov-Arnold Networks
Authors: Zhiwei Gao, George Em Karniadakis
Date: 2025-01-15 00:00:00
Tasks: Kolmogorov-Arnold Networks, Uncertainty Quantification

Uncertainty quantification (UQ) plays a pivotal role in scientific machine learning, especially when surrogate models are used to approximate complex systems. Although multilayer perceptions (MLPs) are commonly employed as surrogates, they often suffer from overfitting due to their large number of parameters. Kolmogorov-Arnold networks (KANs) offer an alternative solution with fewer parameters. However, gradient-based inference methods, such as Hamiltonian Monte Carlo (HMC), may result in computational inefficiency when applied to KANs, especially for large-scale datasets, due to the high cost of back-propagation. To address these challenges, we propose a novel approach, combining the dropout Tikhonov ensemble Kalman inversion (DTEKI) with Chebyshev KANs. This gradient-free method effectively mitigates overfitting and enhances numerical stability. Additionally, we incorporate the active subspace method to reduce the parameter-space dimensionality, allowing us to improve the accuracy of predictions and obtain more reliable uncertainty estimates. Extensive experiments demonstrate the efficacy of our approach in various test cases, including scenarios with large datasets and high noise levels. Our results show that the new method achieves comparable or better accuracy, much higher efficiency as well as stability compared to HMC, in addition to scalability. Moreover, by leveraging the low-dimensional parameter subspace, our method preserves prediction accuracy while substantially reducing further the computational cost.
Quantifying the Importance of Data Alignment in Downstream Model Performance
Authors: Krrish Chawla, Aryan Sahai, Mario DePavia, Sudharsan Sundar, Brando Miranda
Date: 2025-01-14 00:00:00
Tasks: Machine Translation

Contrary to the conventional emphasis on dataset size, we explore the role of data alignment -- an often overlooked aspect of data quality -- in training capable Large Language Models (LLMs). To do so, we use the Task2Vec-based alignment coefficient, a quantitative measure of the similarity between two datasets, to quantify the impact of alignment between training data and evaluation data on downstream performance. In particular, we conduct controlled \textit{interventional} experiments for two settings: 1. the impact of increased alignment coefficients between various pre-training (pt) against evaluation datasets, and 2. the impact of increased alignment coefficients between domain specific fine-tuning (ft) against domain specific evaluation. The domain specific task we explore is Autoformalization -- the machine translation task between natural language and code for formal verification. In both settings, we find a strong, predictable negative correlation between the alignment coefficient of a model's training and evaluation data and the model's loss/perplexity on the respective downstream task. These findings suggest a re-evaluation of LLM training approaches, demonstrating the relevance of data alignment compared to data quantity, especially in specialized downstream tasks such as Autoformalization.
FLAVARS: A Multimodal Foundational Language and Vision Alignment Model for Remote Sensing
Authors: Isaac Corley, Simone Fobi Nsutezo, Anthony Ortiz, Caleb Robinson, Rahul Dodhia, Juan M. Lavista Ferres, Peyman Najafirad
Date: 2025-01-14 00:00:00
Tasks: Classification, Contrastive Learning, Semantic Segmentation, zero-shot-classification, Zero-Shot Learning

Remote sensing imagery is dense with objects and contextual visual information. There is a recent trend to combine paired satellite images and text captions for pretraining performant encoders for downstream tasks. However, while contrastive image-text methods like CLIP enable vision-language alignment and zero-shot classification ability, vision-only downstream performance tends to degrade compared to image-only pretraining, such as MAE. In this paper, we propose FLAVARS, a pretraining method that combines the best of both contrastive learning and masked modeling, along with geospatial alignment via contrastive location encoding. We find that FLAVARS significantly outperforms a baseline of SkyCLIP for vision-only tasks such as KNN classification and semantic segmentation, +6\% mIOU on SpaceNet1, while retaining the ability to perform zero-shot classification, unlike MAE pretrained methods.
Time series forecasting for multidimensional telemetry data using GAN and BiLSTM in a Digital Twin
Authors: Joao Carmo de Almeida Neto, Claudio Miceli de Farias, Leandro Santiago de Araujo, Leopoldo Andre Dutra Lusquino Filho
Date: 2025-01-14 00:00:00
Tasks: Time Series, Time Series Forecasting, Time Series Generation

The research related to digital twins has been increasing in recent years. Besides the mirroring of the physical word into the digital, there is the need of providing services related to the data collected and transferred to the virtual world. One of these services is the forecasting of physical part future behavior, that could lead to applications, like preventing harmful events or designing improvements to get better performance. One strategy used to predict any system operation it is the use of time series models like ARIMA or LSTM, and improvements were implemented using these algorithms. Recently, deep learning techniques based on generative models such as Generative Adversarial Networks (GANs) have been proposed to create time series and the use of LSTM has gained more relevance in time series forecasting, but both have limitations that restrict the forecasting results. Another issue found in the literature is the challenge of handling multivariate environments/applications in time series generation. Therefore, new methods need to be studied in order to fill these gaps and, consequently, provide better resources for creating useful digital twins. In this proposal, it is going to be studied the integration of a BiLSTM layer with a time series obtained by GAN in order to improve the forecasting of all the features provided by the dataset in terms of accuracy and, consequently, improving behaviour prediction.
Head Motion Degrades Machine Learning Classification of Alzheimer's Disease from Positron Emission Tomography
Authors: Eléonore V. Lieffrig, Takuya Toyonaga, Jiazhen Zhang, John A. Onofrey
Date: 2025-01-14 00:00:00
Tasks: Binary Classification, Classification, Diagnostic

Brain positron emission tomography (PET) imaging is broadly used in research and clinical routines to study, diagnose, and stage Alzheimer's disease (AD). However, its potential cannot be fully exploited yet due to the lack of portable motion correction solutions, especially in clinical settings. Head motion during data acquisition has indeed been shown to degrade image quality and induces tracer uptake quantification error. In this study, we demonstrate that it also biases machine learning-based AD classification. We start by proposing a binary classification algorithm solely based on PET images. We find that it reaches a high accuracy in classifying motion corrected images into cognitive normal or AD. We demonstrate that the classification accuracy substantially decreases when images lack motion correction, thereby limiting the algorithm's effectiveness and biasing image interpretation. We validate these findings in cohorts of 128 $^{11}$C-UCB-J and 173 $^{18}$F-FDG scans, two tracers highly relevant to the study of AD. Classification accuracies decreased by 10% and 5% on 20 $^{18}$F-FDG and 20 $^{11}$C-UCB-J testing cases, respectively. Our findings underscore the critical need for efficient motion correction methods to make the most of the diagnostic capabilities of PET-based machine learning.
Large Language Models For Text Classification: Case Study And Comprehensive Review
Authors: Arina Kostina, Marios D. Dikaiakos, Dimosthenis Stefanidis, George Pallis
Date: 2025-01-14 00:00:00
Tasks: Articles, Binary Classification, Classification, Language Modeling, Language Modelling, Quantization, text-classification, Text Classification

Unlocking the potential of Large Language Models (LLMs) in data classification represents a promising frontier in natural language processing. In this work, we evaluate the performance of different LLMs in comparison with state-of-the-art deep-learning and machine-learning models, in two different classification scenarios: i) the classification of employees' working locations based on job reviews posted online (multiclass classification), and 2) the classification of news articles as fake or not (binary classification). Our analysis encompasses a diverse range of language models differentiating in size, quantization, and architecture. We explore the impact of alternative prompting techniques and evaluate the models based on the weighted F1-score. Also, we examine the trade-off between performance (F1-score) and time (inference response time) for each language model to provide a more nuanced understanding of each model's practical applicability. Our work reveals significant variations in model responses based on the prompting strategies. We find that LLMs, particularly Llama3 and GPT-4, can outperform traditional methods in complex classification tasks, such as multiclass classification, though at the cost of longer inference times. In contrast, simpler ML models offer better performance-to-time trade-offs in simpler binary classification tasks.
Keras Sig: Efficient Path Signature Computation on GPU in Keras 3
Authors: Rémi Genet, Hugo Inzirillo
Date: 2025-01-14 00:00:00
Tasks: Benchmarking, C++ code, CPU, Deep Learning, GPU

In this paper we introduce Keras Sig a high-performance pythonic library designed to compute path signature for deep learning applications. Entirely built in Keras 3, \textit{Keras Sig} leverages the seamless integration with the mostly used deep learning backends such as PyTorch, JAX and TensorFlow. Inspired by Kidger and Lyons (2021),we proposed a novel approach reshaping signature calculations to leverage GPU parallelism. This adjustment allows us to reduce the training time by 55\% and 5 to 10-fold improvements in direct signature computation compared to existing methods, while maintaining similar CPU performance. Relying on high-level tensor operations instead of low-level C++ code, Keras Sig significantly reduces the versioning and compatibility issues commonly encountered in deep learning libraries, while delivering superior or comparable performance across various hardware configurations. We demonstrate through extensive benchmarking that our approach scales efficiently with the length of input sequences and maintains competitive performance across various signature parameters, though bounded by memory constraints for very large signature dimensions.
Vchitect-2.0: Parallel Transformer for Scaling Up Video Diffusion Models
Authors: Weichen Fan, Chenyang Si, Junhao Song, Zhenyu Yang, Yinan He, Long Zhuo, Ziqi Huang, Ziyue Dong, Jingwen He, Dongwei Pan, Yi Wang, Yuming Jiang, Yaohui Wang, Peng Gao, Xinyuan Chen, Hengjie Li, Dahua Lin, Yu Qiao, Ziwei Liu
Date: 2025-01-14 00:00:00
Tasks: Benchmarking, Text-to-Video Generation, Video Generation

We present Vchitect-2.0, a parallel transformer architecture designed to scale up video diffusion models for large-scale text-to-video generation. The overall Vchitect-2.0 system has several key designs. (1) By introducing a novel Multimodal Diffusion Block, our approach achieves consistent alignment between text descriptions and generated video frames, while maintaining temporal coherence across sequences. (2) To overcome memory and computational bottlenecks, we propose a Memory-efficient Training framework that incorporates hybrid parallelism and other memory reduction techniques, enabling efficient training of long video sequences on distributed systems. (3) Additionally, our enhanced data processing pipeline ensures the creation of Vchitect T2V DataVerse, a high-quality million-scale training dataset through rigorous annotation and aesthetic evaluation. Extensive benchmarking demonstrates that Vchitect-2.0 outperforms existing methods in video quality, training efficiency, and scalability, serving as a suitable base for high-fidelity video generation.
FARE: A Deep Learning-Based Framework for Radar-based Face Recognition and Out-of-distribution Detection
Authors: Sabri Mustafa Kahya, Boran Hamdi Sivrikaya, Muhammet Sami Yavuz, Eckehard Steinbach
Date: 2025-01-14 00:00:00
Tasks: Classification, Face Recognition, Out-of-Distribution Detection, Out of Distribution (OOD) Detection, Triplet

In this work, we propose a novel pipeline for face recognition and out-of-distribution (OOD) detection using short-range FMCW radar. The proposed system utilizes Range-Doppler and micro Range-Doppler Images. The architecture features a primary path (PP) responsible for the classification of in-distribution (ID) faces, complemented by intermediate paths (IPs) dedicated to OOD detection. The network is trained in two stages: first, the PP is trained using triplet loss to optimize ID face classification. In the second stage, the PP is frozen, and the IPs-comprising simple linear autoencoder networks-are trained specifically for OOD detection. Using our dataset generated with a 60 GHz FMCW radar, our method achieves an ID classification accuracy of 99.30% and an OOD detection AUROC of 96.91%.