pwc-archive/papers-with-abstracts huggingface dataset:
Bilevel Hypergraph Networks for Multi-Modal Alzheimer's Diagnosis
Authors: Angelica I. Aviles-Rivero, Chun-Wun Cheng, Zhongying Deng, Zoe Kourtzi, Carola-Bibiane Schönlieb
Date: 2024-03-19 00:00:00

Early detection of Alzheimer's disease's precursor stages is imperative for significantly enhancing patient outcomes and quality of life. This challenge is tackled through a semi-supervised multi-modal diagnosis framework. In particular, we introduce a new hypergraph framework that enables higher-order relations between multi-modal data, while utilising minimal labels. We first introduce a bilevel hypergraph optimisation framework that jointly learns a graph augmentation policy and a semi-supervised classifier. This dual learning strategy is hypothesised to enhance the robustness and generalisation capabilities of the model by fostering new pathways for information propagation. Secondly, we introduce a novel strategy for generating pseudo-labels more effectively via a gradient-driven flow. Our experimental results demonstrate the superior performance of our framework over current techniques in diagnosing Alzheimer's disease.
Graph Neural Networks for Carbon Dioxide Adsorption Prediction in Aluminium-Exchanged Zeolites
Authors: Marko Petković, José Manuel Vicent-Luna, Vlado Menkovski, Sofía Calero
Date: 2024-03-19 00:00:00
Tasks: Property Prediction

The ability to efficiently predict adsorption properties of zeolites can be of large benefit in accelerating the design process of novel materials. The existing configuration space for these materials is wide, while existing molecular simulation methods are computationally expensive. In this work, we propose a model which is 4 to 5 orders of magnitude faster at adsorption properties compared to molecular simulations. To validate the model, we generated datasets containing various aluminium configurations for the MOR, MFI, RHO and ITW zeolites along with their heat of adsorptions and Henry coefficients for CO$_2$, obtained from Monte Carlo simulations. The predictions obtained from the Machine Learning model are in agreement with the values obtained from the Monte Carlo simulations, confirming that the model can be used for property prediction. Furthermore, we show that the model can be used for identifying adsorption sites. Finally, we evaluate the capability of our model for generating novel zeolite configurations by using it in combination with a genetic algorithm.
Adaptive Multilevel Neural Networks for Parametric PDEs with Error Estimation
Authors: Janina E. Schütte, Martin Eigel
Date: 2024-03-19 00:00:00

To solve high-dimensional parameter-dependent partial differential equations (pPDEs), a neural network architecture is presented. It is constructed to map parameters of the model data to corresponding finite element solutions. To improve training efficiency and to enable control of the approximation error, the network mimics an adaptive finite element method (AFEM). It outputs a coarse grid solution and a series of corrections as produced in an AFEM, allowing a tracking of the error decay over successive layers of the network. The observed errors are measured by a reliable residual based a posteriori error estimator, enabling the reduction to only few parameters for the approximation in the output of the network. This leads to a problem adapted representation of the solution on locally refined grids. Furthermore, each solution of the AFEM is discretized in a hierarchical basis. For the architecture, convolutional neural networks (CNNs) are chosen. The hierarchical basis then allows to handle sparse images for finely discretized meshes. Additionally, as corrections on finer levels decrease in amplitude, i.e., importance for the overall approximation, the accuracy of the network approximation is allowed to decrease successively. This can either be incorporated in the number of generated high fidelity samples used for training or the size of the network components responsible for the fine grid outputs. The architecture is described and preliminary numerical examples are presented.
Prompt-fused framework for Inductive Logical Query Answering
Authors: Zezhong Xu, Peng Ye, Lei Liang, Huajun Chen, Wen Zhang
Date: 2024-03-19 00:00:00
Tasks: Knowledge Graphs

Answering logical queries on knowledge graphs (KG) poses a significant challenge for machine reasoning. The primary obstacle in this task stems from the inherent incompleteness of KGs. Existing research has predominantly focused on addressing the issue of missing edges in KGs, thereby neglecting another aspect of incompleteness: the emergence of new entities. Furthermore, most of the existing methods tend to reason over each logical operator separately, rather than comprehensively analyzing the query as a whole during the reasoning process. In this paper, we propose a query-aware prompt-fused framework named Pro-QE, which could incorporate existing query embedding methods and address the embedding of emerging entities through contextual information aggregation. Additionally, a query prompt, which is generated by encoding the symbolic query, is introduced to gather information relevant to the query from a holistic perspective. To evaluate the efficacy of our model in the inductive setting, we introduce two new challenging benchmarks. Experimental results demonstrate that our model successfully handles the issue of unseen entities in logical queries. Furthermore, the ablation study confirms the efficacy of the aggregator and prompt components.
Automated Contrastive Learning Strategy Search for Time Series
Authors: Baoyu Jing, Yansen Wang, Guoxin Sui, Jing Hong, Jingrui He, Yuqing Yang, Dongsheng Li, Kan Ren
Date: 2024-03-19 00:00:00
Tasks: AutoML, Contrastive Learning, Data Augmentation, Representation Learning, Time Series

In recent years, Contrastive Learning (CL) has become a predominant representation learning paradigm for time series. Most existing methods manually build specific CL Strategies (CLS) by human heuristics for certain datasets and tasks. However, manually developing CLS usually requires excessive prior knowledge about the data, and massive experiments to determine the detailed CL configurations. In this paper, we present an Automated Machine Learning (AutoML) practice at Microsoft, which automatically learns CLS for time series datasets and tasks, namely Automated Contrastive Learning (AutoCL). We first construct a principled search space of size over $3\times10^{12}$, covering data augmentation, embedding transformation, contrastive pair construction, and contrastive losses. Further, we introduce an efficient reinforcement learning algorithm, which optimizes CLS from the performance on the validation tasks, to obtain effective CLS within the space. Experimental results on various real-world datasets demonstrate that AutoCL could automatically find the suitable CLS for the given dataset and task. From the candidate CLS found by AutoCL on several public datasets/tasks, we compose a transferable Generally Good Strategy (GGS), which has a strong performance for other datasets. We also provide empirical analysis as a guide for the future design of CLS.
A Practical Guide to Sample-based Statistical Distances for Evaluating Generative Models in Science
Authors: Sebastian Bischoff, Alana Darcher, Michael Deistler, Richard Gao, Franziska Gerken, Manuel Gloeckler, Lisa Haxel, Jaivardhan Kapoor, Janne K Lappalainen, Jakob H Macke, Guy Moss, Matthijs Pals, Felix Pei, Rachel Rapp, A Erdem Sağtekin, Cornelius Schröder, Auguste Schulz, Zinovia Stefanidi, Shoji Toyota, Linda Ulmer, Julius Vetter
Date: 2024-03-19 00:00:00
Tasks: Decision Making

Generative models are invaluable in many fields of science because of their ability to capture high-dimensional and complicated distributions, such as photo-realistic images, protein structures, and connectomes. How do we evaluate the samples these models generate? This work aims to provide an accessible entry point to understanding popular sample-based statistical distances, requiring only foundational knowledge in mathematics and statistics. We focus on four commonly used notions of statistical distances representing different methodologies: Using low-dimensional projections (Sliced-Wasserstein; SW), obtaining a distance using classifiers (Classifier Two-Sample Tests; C2ST), using embeddings through kernels (Maximum Mean Discrepancy; MMD), or neural networks (Fr\'echet Inception Distance; FID). We highlight the intuition behind each distance and explain their merits, scalability, complexity, and pitfalls. To demonstrate how these distances are used in practice, we evaluate generative models from different scientific domains, namely a model of decision-making and a model generating medical images. We showcase that distinct distances can give different results on similar data. Through this guide, we aim to help researchers to use, interpret, and evaluate statistical distances for generative models in science.
SUN Team's Contribution to ABAW 2024 Competition: Audio-visual Valence-Arousal Estimation and Expression Recognition
Authors: Denis Dresvyanskiy, Maxim Markitantov, Jiawei Yu, Peitong Li, Heysem Kaya, Alexey Karpov
Date: 2024-03-19 00:00:00
Tasks: Arousal Estimation, Emotion Recognition

As emotions play a central role in human communication, automatic emotion recognition has attracted increasing attention in the last two decades. While multimodal systems enjoy high performances on lab-controlled data, they are still far from providing ecological validity on non-lab-controlled, namely 'in-the-wild' data. This work investigates audiovisual deep learning approaches for emotion recognition in-the-wild problem. We particularly explore the effectiveness of architectures based on fine-tuned Convolutional Neural Networks (CNN) and Public Dimensional Emotion Model (PDEM), for video and audio modality, respectively. We compare alternative temporal modeling and fusion strategies using the embeddings from these multi-stage trained modality-specific Deep Neural Networks (DNN). We report results on the AffWild2 dataset under Affective Behavior Analysis in-the-Wild 2024 (ABAW'24) challenge protocol.
On the Effectiveness of Heterogeneous Ensemble Methods for Re-identification
Authors: Simon Klüttermann, Jérôme Rutinowski, Anh Nguyen, Britta Grimme, Moritz Roidl, Emmanuel Müller
Date: 2024-03-19 00:00:00

In this contribution, we introduce a novel ensemble method for the re-identification of industrial entities, using images of chipwood pallets and galvanized metal plates as dataset examples. Our algorithms replace commonly used, complex siamese neural networks with an ensemble of simplified, rudimentary models, providing wider applicability, especially in hardware-restricted scenarios. Each ensemble sub-model uses different types of extracted features of the given data as its input, allowing for the creation of effective ensembles in a fraction of the training duration needed for more complex state-of-the-art models. We reach state-of-the-art performance at our task, with a Rank-1 accuracy of over 77% and a Rank-10 accuracy of over 99%, and introduce five distinct feature extraction approaches, and study their combination using different ensemble methods.
Preventing Eviction-Caused Homelessness through ML-Informed Distribution of Rental Assistance
Authors: Catalina Vajiac, Arun Frey, Joachim Baumann, Abigail Smith, Kasun Amarasinghe, Alice Lai, Kit Rodolfa, Rayid Ghani
Date: 2024-03-19 00:00:00

Rental assistance programs provide individuals with financial assistance to prevent housing instabilities caused by evictions and avert homelessness. Since these programs operate under resource constraints, they must decide who to prioritize. Typically, funding is distributed by a reactive or first-come-first serve allocation process that does not systematically consider risk of future homelessness. We partnered with Allegheny County, PA to explore a proactive allocation approach that prioritizes individuals facing eviction based on their risk of future homelessness. Our ML system that uses state and county administrative data to accurately identify individuals in need of support outperforms simpler prioritization approaches by at least 20% while being fair and equitable across race and gender. Furthermore, our approach would identify 28% of individuals who are overlooked by the current process and end up homeless. Beyond improvements to the rental assistance program in Allegheny County, this study can inform the development of evidence-based decision support tools in similar contexts, including lessons about data needs, model design, evaluation, and field validation.
Pretraining Codomain Attention Neural Operators for Solving Multiphysics PDEs
Authors: Md Ashiqur Rahman, Robert Joseph George, Mogab Elleithy, Daniel Leibovici, Zongyi Li, Boris Bonev, Colin White, Julius Berner, Raymond A. Yeh, Jean Kossaifi, Kamyar Azizzadenesheli, Anima Anandkumar
Date: 2024-03-19 00:00:00
Tasks: Few-Shot Learning, Self-Supervised Learning

Existing neural operator architectures face challenges when solving multiphysics problems with coupled partial differential equations (PDEs) due to complex geometries, interactions between physical variables, and the limited amounts of high-resolution training data. To address these issues, we propose Codomain Attention Neural Operator (CoDA-NO), which tokenizes functions along the codomain or channel space, enabling self-supervised learning or pretraining of multiple PDE systems. Specifically, we extend positional encoding, self-attention, and normalization layers to function spaces. CoDA-NO can learn representations of different PDE systems with a single model. We evaluate CoDA-NO's potential as a backbone for learning multiphysics PDEs over multiple systems by considering few-shot learning settings. On complex downstream tasks with limited data, such as fluid flow simulations, fluid-structure interactions, and Rayleigh-B\'enard convection, we found CoDA-NO to outperform existing methods by over 36%.
AffineQuant: Affine Transformation Quantization for Large Language Models
Authors: Yuexiao Ma, Huixia Li, Xiawu Zheng, Feng Ling, Xuefeng Xiao, Rui Wang, Shilei Wen, Fei Chao, Rongrong Ji
Date: 2024-03-19 00:00:00
Tasks: Quantization

The significant resource requirements associated with Large-scale Language Models (LLMs) have generated considerable interest in the development of techniques aimed at compressing and accelerating neural networks. Among these techniques, Post-Training Quantization (PTQ) has emerged as a subject of considerable interest due to its noteworthy compression efficiency and cost-effectiveness in the context of training. Existing PTQ methods for LLMs limit the optimization scope to scaling transformations between pre- and post-quantization weights. In this paper, we advocate for the direct optimization using equivalent Affine transformations in PTQ (AffineQuant). This approach extends the optimization scope and thus significantly minimizing quantization errors. Additionally, by employing the corresponding inverse matrix, we can ensure equivalence between the pre- and post-quantization outputs of PTQ, thereby maintaining its efficiency and generalization capabilities. To ensure the invertibility of the transformation during optimization, we further introduce a gradual mask optimization method. This method initially focuses on optimizing the diagonal elements and gradually extends to the other elements. Such an approach aligns with the Levy-Desplanques theorem, theoretically ensuring invertibility of the transformation. As a result, significant performance improvements are evident across different LLMs on diverse datasets. To illustrate, we attain a C4 perplexity of 15.76 (2.26 lower vs 18.02 in OmniQuant) on the LLaMA2-7B model of W4A4 quantization without overhead. On zero-shot tasks, AffineQuant achieves an average of 58.61 accuracy (1.98 lower vs 56.63 in OmniQuant) when using 4/4-bit quantization for LLaMA-30B, which setting a new state-of-the-art benchmark for PTQ in LLMs.
Contextualized Messages Boost Graph Representations
Authors: Brian Godwin Lim, Galvin Brice Lim, Renzo Roel Tan, Kazushi Ikeda
Date: 2024-03-19 00:00:00
Tasks: Graph Property Prediction, Property Prediction

Graph neural networks (GNNs) have gained significant attention in recent years for their ability to process data that may be represented as graphs. This has prompted several studies to explore their representational capability based on the graph isomorphism task. These works inherently assume a countable node feature representation, potentially limiting their applicability. Interestingly, only a few study GNNs with uncountable node feature representation. In the paper, a novel perspective on the representational capability of GNNs is investigated across all levels$\unicode{x2014}$node-level, neighborhood-level, and graph-level$\unicode{x2014}$when the space of node feature representation is uncountable. More specifically, the strict injective and metric requirements are softly relaxed by employing a pseudometric distance on the space of input to create a soft-injective function such that distinct inputs may produce similar outputs if and only if the pseudometric deems the inputs to be sufficiently similar on some representation. As a consequence, a simple and computationally efficient soft-isomorphic relational graph convolution network (SIR-GCN) that emphasizes the contextualized transformation of neighborhood feature representations via anisotropic and dynamic message functions is proposed. A mathematical discussion on the relationship between SIR-GCN and widely used GNNs is then laid out to put the contribution into context, establishing SIR-GCN as a generalization of classical GNN methodologies. Experiments on synthetic and benchmark datasets then demonstrate the relative superiority of SIR-GCN, outperforming comparable models in node and graph property prediction tasks.
Projected Forward Gradient-Guided Frank-Wolfe Algorithm via Variance Reduction
Authors: M. Rostami, S. S. Kia
Date: 2024-03-19 00:00:00

This paper aims to enhance the use of the Frank-Wolfe (FW) algorithm for training deep neural networks. Similar to any gradient-based optimization algorithm, FW suffers from high computational and memory costs when computing gradients for DNNs. This paper introduces the application of the recently proposed projected forward gradient (Projected-FG) method to the FW framework, offering reduced computational cost similar to backpropagation and low memory utilization akin to forward propagation. Our results show that trivial application of the Projected-FG introduces non-vanishing convergence error due to the stochastic noise that the Projected-FG method introduces in the process. This noise results in an non-vanishing variance in the Projected-FG estimated gradient. To address this, we propose a variance reduction approach by aggregating historical Projected-FG directions. We demonstrate rigorously that this approach ensures convergence to the optimal solution for convex functions and to a stationary point for non-convex functions. These convergence properties are validated through a numerical example, showcasing the approach's effectiveness and efficiency.
FairSIN: Achieving Fairness in Graph Neural Networks through Sensitive Information Neutralization
Authors: Cheng Yang, Jixi Liu, Yunhe Yan, Chuan Shi
Date: 2024-03-19 00:00:00
Tasks: Fairness

Despite the remarkable success of graph neural networks (GNNs) in modeling graph-structured data, like other machine learning models, GNNs are also susceptible to making biased predictions based on sensitive attributes, such as race and gender. For fairness consideration, recent state-of-the-art (SOTA) methods propose to filter out sensitive information from inputs or representations, e.g., edge dropping or feature masking. However, we argue that such filtering-based strategies may also filter out some non-sensitive feature information, leading to a sub-optimal trade-off between predictive performance and fairness. To address this issue, we unveil an innovative neutralization-based paradigm, where additional Fairness-facilitating Features (F3) are incorporated into node features or representations before message passing. The F3 are expected to statistically neutralize the sensitive bias in node representations and provide additional nonsensitive information. We also provide theoretical explanations for our rationale, concluding that F3 can be realized by emphasizing the features of each node's heterogeneous neighbors (neighbors with different sensitive attributes). We name our method as FairSIN, and present three implementation variants from both data-centric and model-centric perspectives. Experimental results on five benchmark datasets with three different GNN backbones show that FairSIN significantly improves fairness metrics while maintaining high prediction accuracies.
When Do "More Contexts" Help with Sarcasm Recognition?
Authors: Ojas Nimase, Sanghyun Hong
Date: 2024-03-19 00:00:00

Sarcasm recognition is challenging because it needs an understanding of the true intention, which is opposite to or different from the literal meaning of the words. Prior work has addressed this challenge by developing a series of methods that provide richer $contexts$, e.g., sentiment or cultural nuances, to models. While shown to be effective individually, no study has systematically evaluated their collective effectiveness. As a result, it remains unclear to what extent additional contexts can improve sarcasm recognition. In this work, we explore the improvements that existing methods bring by incorporating more contexts into a model. To this end, we develop a framework where we can integrate multiple contextual cues and test different approaches. In evaluation with four approaches on three sarcasm recognition benchmarks, we achieve existing state-of-the-art performances and also demonstrate the benefits of sequentially adding more contexts. We also identify inherent drawbacks of using more contexts, highlighting that in the pursuit of even better results, the model may need to adopt societal biases.
Transfer in Sequential Multi-armed Bandits via Reward Samples
Authors: Rahul N R, Vaibhav Katewa
Date: 2024-03-19 00:00:00
Tasks: Multi-Armed Bandits

We consider a sequential stochastic multi-armed bandit problem where the agent interacts with bandit over multiple episodes. The reward distribution of the arms remain constant throughout an episode but can change over different episodes. We propose an algorithm based on UCB to transfer the reward samples from the previous episodes and improve the cumulative regret performance over all the episodes. We provide regret analysis and empirical results for our algorithm, which show significant improvement over the standard UCB algorithm without transfer.
Jetfire: Efficient and Accurate Transformer Pretraining with INT8 Data Flow and Per-Block Quantization
Authors: Haocheng Xi, Yuxiang Chen, Kang Zhao, Kai Jun Teh, Jianfei Chen, Jun Zhu
Date: 2024-03-19 00:00:00
Tasks: Quantization

Pretraining transformers are generally time-consuming. Fully quantized training (FQT) is a promising approach to speed up pretraining. However, most FQT methods adopt a quantize-compute-dequantize procedure, which often leads to suboptimal speedup and significant performance degradation when used in transformers due to the high memory access overheads and low-precision computations. In this work, we propose Jetfire, an efficient and accurate INT8 training method specific to transformers. Our method features an INT8 data flow to optimize memory access and a per-block quantization method to maintain the accuracy of pretrained transformers. Extensive experiments demonstrate that our INT8 FQT method achieves comparable accuracy to the FP16 training baseline and outperforms the existing INT8 training works for transformers. Moreover, for a standard transformer block, our method offers an end-to-end training speedup of 1.42x and a 1.49x memory reduction compared to the FP16 baseline. Our code is open sourced at https://github.com/thu-ml/Jetfire-INT8Training.