pwc-archive/papers-with-abstracts huggingface dataset:
Sample, estimate, aggregate: A recipe for causal discovery foundation models
Authors: Menghua Wu, Yujia Bao, Regina Barzilay, Tommi Jaakkola
Date: 2024-02-02 00:00:00
Tasks: Causal Discovery

Causal discovery, the task of inferring causal structure from data, has the potential to uncover mechanistic insights from biological experiments, especially those involving perturbations. However, causal discovery algorithms over larger sets of variables tend to be brittle against misspecification or when data are limited. For example, single-cell transcriptomics measures thousands of genes, but the nature of their relationships is not known, and there may be as few as tens of cells per intervention setting. To mitigate these challenges, we propose a foundation model-inspired approach: a supervised model trained on large-scale, synthetic data to predict causal graphs from summary statistics -- like the outputs of classical causal discovery algorithms run over subsets of variables and other statistical hints like inverse covariance. Our approach is enabled by the observation that typical errors in the outputs of a discovery algorithm remain comparable across datasets. Theoretically, we show that the model architecture is well-specified, in the sense that it can recover a causal graph consistent with graphs over subsets. Empirically, we train the model to be robust to misspecification and distribution shift using diverse datasets. Experiments on biological and synthetic data confirm that this model generalizes well beyond its training set, runs on graphs with hundreds of variables in seconds, and can be easily adapted to different underlying data assumptions.
Precedence-Constrained Winter Value for Effective Graph Data Valuation
Authors: Hongliang Chi, Wei Jin, Charu Aggarwal, Yao Ma
Date: 2024-02-02 00:00:00
Tasks: Data Valuation

Data valuation is essential for quantifying data's worth, aiding in assessing data quality and determining fair compensation. While existing data valuation methods have proven effective in evaluating the value of Euclidean data, they face limitations when applied to the increasingly popular graph-structured data. Particularly, graph data valuation introduces unique challenges, primarily stemming from the intricate dependencies among nodes and the exponential growth in value estimation costs. To address the challenging problem of graph data valuation, we put forth an innovative solution, Precedence-Constrained Winter (PC-Winter) Value, to account for the complex graph structure. Furthermore, we develop a variety of strategies to address the computational challenges and enable efficient approximation of PC-Winter. Extensive experiments demonstrate the effectiveness of PC-Winter across diverse datasets and tasks.
Calibrated Uncertainty Quantification for Operator Learning via Conformal Prediction
Authors: Ziqi Ma, Kamyar Azizzadenesheli, Anima Anandkumar
Date: 2024-02-02 00:00:00
Tasks: Conformal Prediction, Operator learning, Prediction, Uncertainty Quantification

Operator learning has been increasingly adopted in scientific and engineering applications, many of which require calibrated uncertainty quantification. Since the output of operator learning is a continuous function, quantifying uncertainty simultaneously at all points in the domain is challenging. Current methods consider calibration at a single point or over one scalar function or make strong assumptions such as Gaussianity. We propose a risk-controlling quantile neural operator, a distribution-free, finite-sample functional calibration conformal prediction method. We provide a theoretical calibration guarantee on the coverage rate, defined as the expected percentage of points on the function domain whose true value lies within the predicted uncertainty ball. Empirical results on a 2D Darcy flow and a 3D car surface pressure prediction task validate our theoretical results, demonstrating calibrated coverage and efficient uncertainty bands outperforming baseline methods. In particular, on the 3D problem, our method is the only one that meets the target calibration percentage (percentage of test samples for which the uncertainty estimates are calibrated) of 98%.
Scalable and Efficient Temporal Graph Representation Learning via Forward Recent Sampling
Authors: Yuhong Luo, Pan Li
Date: 2024-02-03 00:00:00
Tasks: GPU, Graph Representation Learning, Link Prediction, Node Classification, Representation Learning

Temporal graph representation learning (TGRL) is essential for modeling dynamic systems in real-world networks. However, traditional TGRL methods, despite their effectiveness, often face significant computational challenges and inference delays due to the inefficient sampling of temporal neighbors. Conventional sampling methods typically involve backtracking through the interaction history of each node. In this paper, we propose a novel TGRL framework, No-Looking-Back (NLB), which overcomes these challenges by introducing a forward recent sampling strategy. This strategy eliminates the need to backtrack through historical interactions by utilizing a GPU-executable, size-constrained hash table for each node. The hash table records a down-sampled set of recent interactions, enabling rapid query responses with minimal inference latency. The maintenance of this hash table is highly efficient, operating with $O(1)$ complexity. Fully compatible with GPU processing, NLB maximizes programmability, parallelism, and power efficiency. Empirical evaluations demonstrate that NLB not only matches or surpasses state-of-the-art methods in accuracy for tasks like link prediction and node classification across six real-world datasets but also achieves 1.32-4.40x faster training, 1.2-7.94x greater energy efficiency, and 1.63-12.95x lower inference latency compared to competitive baselines. The link to the code: https://github.com/Graph-COM/NLB.
Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks
Authors: Duy M. H. Nguyen, Nina Lukashina, Tai Nguyen, An T. Le, TrungTin Nguyen, Nhat Ho, Jan Peters, Daniel Sonntag, Viktor Zaverkin, Mathias Niepert
Date: 2024-02-03 00:00:00
Tasks: GPU, Molecular Property Prediction, Property Prediction

A molecule's 2D representation consists of its atoms, their attributes, and the molecule's covalent bonds. A 3D (geometric) representation of a molecule is called a conformer and consists of its atom types and Cartesian coordinates. Every conformer has a potential energy, and the lower this energy, the more likely it occurs in nature. Most existing machine learning methods for molecular property prediction consider either 2D molecular graphs or 3D conformer structure representations in isolation. Inspired by recent work on using ensembles of conformers in conjunction with 2D graph representations, we propose $\mathrm{E}$(3)-invariant molecular conformer aggregation networks. The method integrates a molecule's 2D representation with that of multiple of its conformers. Contrary to prior work, we propose a novel 2D-3D aggregation mechanism based on a differentiable solver for the Fused Gromov-Wasserstein Barycenter problem and the use of an efficient conformer generation method based on distance geometry. We show that the proposed aggregation mechanism is $\mathrm{E}$(3) invariant and propose an efficient GPU implementation. Moreover, we demonstrate that the aggregation mechanism helps to significantly outperform state-of-the-art molecule property prediction methods on established datasets.
A Survey on Graph Condensation
Authors: Hongjia Xu, Liangliang Zhang, Yao Ma, Sheng Zhou, Zhuonan Zheng, Bu Jiajun
Date: 2024-02-03 00:00:00
Tasks: Computational Efficiency, Survey

Analytics on large-scale graphs have posed significant challenges to computational efficiency and resource requirements. Recently, Graph condensation (GC) has emerged as a solution to address challenges arising from the escalating volume of graph data. The motivation of GC is to reduce the scale of large graphs to smaller ones while preserving essential information for downstream tasks. For a better understanding of GC and to distinguish it from other related topics, we present a formal definition of GC and establish a taxonomy that systematically categorizes existing methods into three types based on its objective, and classify the formulations to generate the condensed graphs into two categories as modifying the original graphs or synthetic completely new ones. Moreover, our survey includes a comprehensive analysis of datasets and evaluation metrics in this field. Finally, we conclude by addressing challenges and limitations, outlining future directions, and offering concise guidelines to inspire future research in this field.
Topology-Informed Graph Transformer
Authors: Yun Young Choi, Sun Woo Park, Minho Lee, Youngho Woo
Date: 2024-02-03 00:00:00
Tasks: Graph Classification, Graph Regression, Inductive Bias, Node Classification

Transformers have revolutionized performance in Natural Language Processing and Vision, paving the way for their integration with Graph Neural Networks (GNNs). One key challenge in enhancing graph transformers is strengthening the discriminative power of distinguishing isomorphisms of graphs, which plays a crucial role in boosting their predictive performances. To address this challenge, we introduce 'Topology-Informed Graph Transformer (TIGT)', a novel transformer enhancing both discriminative power in detecting graph isomorphisms and the overall performance of Graph Transformers. TIGT consists of four components: A topological positional embedding layer using non-isomorphic universal covers based on cyclic subgraphs of graphs to ensure unique graph representation: A dual-path message-passing layer to explicitly encode topological characteristics throughout the encoder layers: A global attention mechanism: And a graph information layer to recalibrate channel-wise graph features for better feature representation. TIGT outperforms previous Graph Transformers in classifying synthetic dataset aimed at distinguishing isomorphism classes of graphs. Additionally, mathematical analysis and empirical evaluations highlight our model's competitive edge over state-of-the-art Graph Transformers across various benchmark datasets.
PresAIse, A Prescriptive AI Solution for Enterprises
Authors: Wei Sun, Scott McFaddin, Linh Ha Tran, Shivaram Subramanian, Kristjan Greenewald, Yeshi Tenzin, Zack Xue, Youssef Drissi, Markus Ettl
Date: 2024-02-03 00:00:00
Tasks: Causal Inference, Decision Making

Prescriptive AI represents a transformative shift in decision-making, offering causal insights and actionable recommendations. Despite its huge potential, enterprise adoption often faces several challenges. The first challenge is caused by the limitations of observational data for accurate causal inference which is typically a prerequisite for good decision-making. The second pertains to the interpretability of recommendations, which is crucial for enterprise decision-making settings. The third challenge is the silos between data scientists and business users, hindering effective collaboration. This paper outlines an initiative from IBM Research, aiming to address some of these challenges by offering a suite of prescriptive AI solutions. Leveraging insights from various research papers, the solution suite includes scalable causal inference methods, interpretable decision-making approaches, and the integration of large language models (LLMs) to bridge communication gaps via a conversation agent. A proof-of-concept, PresAIse, demonstrates the solutions' potential by enabling non-ML experts to interact with prescriptive AI models via a natural language interface, democratizing advanced analytics for strategic decision-making.
Understanding Time Series Anomaly State Detection through One-Class Classification
Authors: Hanxu Zhou, Yuan Zhang, Guangjie Leng, Ruofan Wang, Zhi-Qin John Xu
Date: 2024-02-03 00:00:00
Tasks: Anomaly Detection, One-Class Classification, Time Series, Time Series Anomaly Detection, Time Series Classification

For a long time, research on time series anomaly detection has mainly focused on finding outliers within a given time series. Admittedly, this is consistent with some practical problems, but in other practical application scenarios, people are concerned about: assuming a standard time series is given, how to judge whether another test time series deviates from the standard time series, which is more similar to the problem discussed in one-class classification (OCC). Therefore, in this article, we try to re-understand and define the time series anomaly detection problem through OCC, which we call 'time series anomaly state detection problem'. We first use stochastic processes and hypothesis testing to strictly define the 'time series anomaly state detection problem', and its corresponding anomalies. Then, we use the time series classification dataset to construct an artificial dataset corresponding to the problem. We compile 38 anomaly detection algorithms and correct some of the algorithms to adapt to handle this problem. Finally, through a large number of experiments, we fairly compare the actual performance of various time series anomaly detection algorithms, providing insights and directions for future research by researchers.
Robust Multi-Task Learning with Excess Risks
Authors: Yifei He, Shiji Zhou, Guojun Zhang, Hyokun Yun, Yi Xu, Belinda Zeng, Trishul Chilimbi, Han Zhao
Date: 2024-02-03 00:00:00
Tasks: Multi-Task Learning

Multi-task learning (MTL) considers learning a joint model for multiple tasks by optimizing a convex combination of all task losses. To solve the optimization problem, existing methods use an adaptive weight updating scheme, where task weights are dynamically adjusted based on their respective losses to prioritize difficult tasks. However, these algorithms face a great challenge whenever label noise is present, in which case excessive weights tend to be assigned to noisy tasks that have relatively large Bayes optimal errors, thereby overshadowing other tasks and causing performance to drop across the board. To overcome this limitation, we propose Multi-Task Learning with Excess Risks (ExcessMTL), an excess risk-based task balancing method that updates the task weights by their distances to convergence instead. Intuitively, ExcessMTL assigns higher weights to worse-trained tasks that are further from convergence. To estimate the excess risks, we develop an efficient and accurate method with Taylor approximation. Theoretically, we show that our proposed algorithm achieves convergence guarantees and Pareto stationarity. Empirically, we evaluate our algorithm on various MTL benchmarks and demonstrate its superior performance over existing methods in the presence of label noise. Our code is available at https://github.com/yifei-he/ExcessMTL.
Adaptive $Q$-Aid for Conditional Supervised Learning in Offline Reinforcement Learning
Authors: Jeonghye Kim, Suyoung Lee, Woojun Kim, Youngchul Sung
Date: 2024-02-03 00:00:00
Tasks: Offline RL, Reinforcement Learning (RL)

Offline reinforcement learning (RL) has progressed with return-conditioned supervised learning (RCSL), but its lack of stitching ability remains a limitation. We introduce $Q$-Aided Conditional Supervised Learning (QCS), which effectively combines the stability of RCSL with the stitching capability of $Q$-functions. By analyzing $Q$-function over-generalization, which impairs stable stitching, QCS adaptively integrates $Q$-aid into RCSL's loss function based on trajectory return. Empirical results show that QCS significantly outperforms RCSL and value-based methods, consistently achieving or exceeding the maximum trajectory returns across diverse offline RL benchmarks.
The Landscape and Challenges of HPC Research and LLMs
Authors: Le Chen, Nesreen K. Ahmed, Akash Dutta, Arijit Bhattacharjee, Sixing Yu, Quazi Ishtiaque Mahmud, Waqwoya Abebe, Hung Phan, Aishwarya Sarkar, Branden Butler, Niranjan Hasabnis, Gal Oren, Vy A. Vo, Juan Pablo Munoz, Theodore L. Willke, Tim Mattson, Ali Jannesari
Date: 2024-02-03 00:00:00
Tasks: Decoder, Language Modeling, Language Modelling, Position

Recently, language models (LMs), especially large language models (LLMs), have revolutionized the field of deep learning. Both encoder-decoder models and prompt-based techniques have shown immense potential for natural language processing and code-based tasks. Over the past several years, many research labs and institutions have invested heavily in high-performance computing, approaching or breaching exascale performance levels. In this paper, we posit that adapting and utilizing such language model-based techniques for tasks in high-performance computing (HPC) would be very beneficial. This study presents our reasoning behind the aforementioned position and highlights how existing ideas can be improved and adapted for HPC tasks.
Unlearnable Examples For Time Series
Authors: Yujing Jiang, Xingjun Ma, Sarah Monazam Erfani, James Bailey
Date: 2024-02-03 00:00:00
Tasks: Time Series

Unlearnable examples (UEs) refer to training samples modified to be unlearnable to Deep Neural Networks (DNNs). These examples are usually generated by adding error-minimizing noises that can fool a DNN model into believing that there is nothing (no error) to learn from the data. The concept of UE has been proposed as a countermeasure against unauthorized data exploitation on personal data. While UE has been extensively studied on images, it is unclear how to craft effective UEs for time series data. In this work, we introduce the first UE generation method to protect time series data from unauthorized training by deep learning models. To this end, we propose a new form of error-minimizing noise that can be \emph{selectively} applied to specific segments of time series, rendering them unlearnable to DNN models while remaining imperceptible to human observers. Through extensive experiments on a wide range of time series datasets, we demonstrate that the proposed UE generation method is effective in both classification and generation tasks. It can protect time series data against unauthorized exploitation, while preserving their utility for legitimate usage, thereby contributing to the development of secure and trustworthy machine learning systems.
RobustTSF: Towards Theory and Design of Robust Time Series Forecasting with Anomalies
Authors: Hao Cheng, Qingsong Wen, Yang Liu, Liang Sun
Date: 2024-02-03 00:00:00
Tasks: Time Series, Time Series Forecasting

Time series forecasting is an important and forefront task in many real-world applications. However, most of time series forecasting techniques assume that the training data is clean without anomalies. This assumption is unrealistic since the collected time series data can be contaminated in practice. The forecasting model will be inferior if it is directly trained by time series with anomalies. Thus it is essential to develop methods to automatically learn a robust forecasting model from the contaminated data. In this paper, we first statistically define three types of anomalies, then theoretically and experimentally analyze the loss robustness and sample robustness when these anomalies exist. Based on our analyses, we propose a simple and efficient algorithm to learn a robust forecasting model. Extensive experiments show that our method is highly robust and outperforms all existing approaches. The code is available at https://github.com/haochenglouis/RobustTSF.
Generating In-Distribution Proxy Graphs for Explaining Graph Neural Networks
Authors: Zhuomin Chen, Jiaxing Zhang, Jingchao Ni, Xiaoting Li, Yuchen Bian, Md Mezbahul Islam, Ananda Mohan Mondal, Hua Wei, Dongsheng Luo
Date: 2024-02-03 00:00:00
Tasks: Decision Making

Graph Neural Networks (GNNs) have become a building block in graph data processing, with wide applications in critical domains. The growing needs to deploy GNNs in high-stakes applications necessitate explainability for users in the decision-making processes. A popular paradigm for the explainability of GNNs is to identify explainable subgraphs by comparing their labels with the ones of original graphs. This task is challenging due to the substantial distributional shift from the original graphs in the training set to the set of explainable subgraphs, which prevents accurate prediction of labels with the subgraphs. To address it, in this paper, we propose a novel method that generates proxy graphs for explainable subgraphs that are in the distribution of training data. We introduce a parametric method that employs graph generators to produce proxy graphs. A new training objective based on information theory is designed to ensure that proxy graphs not only adhere to the distribution of training data but also preserve explanatory factors. Such generated proxy graphs can be reliably used to approximate the predictions of the labels of explainable subgraphs. Empirical evaluations across various datasets demonstrate our method achieves more accurate explanations for GNNs.
Nonlinear subspace clustering by functional link neural networks
Authors: Long Shi, Lei Cao, Zhongpu Chen, Badong Chen, Yu Zhao
Date: 2024-02-03 00:00:00
Tasks: Clustering, Computational Efficiency

Nonlinear subspace clustering based on a feed-forward neural network has been demonstrated to provide better clustering accuracy than some advanced subspace clustering algorithms. While this approach demonstrates impressive outcomes, it involves a balance between effectiveness and computational cost. In this study, we employ a functional link neural network to transform data samples into a nonlinear domain. Subsequently, we acquire a self-representation matrix through a learning mechanism that builds upon the mapped samples. As the functional link neural network is a single-layer neural network, our proposed method achieves high computational efficiency while ensuring desirable clustering performance. By incorporating the local similarity regularization to enhance the grouping effect, our proposed method further improves the quality of the clustering results. Additionally, we introduce a convex combination subspace clustering scheme, which combining a linear subspace clustering method with the functional link neural network subspace clustering approach. This combination approach allows for a dynamic balance between linear and nonlinear representations. Extensive experiments confirm the advancement of our methods. The source code will be released on https://lshi91.github.io/ soon.
Feature Selection using the concept of Peafowl Mating in IDS
Authors: Partha Ghosh, Joy Sharma, Nilesh Pandey
Date: 2024-02-03 00:00:00
Tasks: Cloud Computing, feature selection, Intrusion Detection

Cloud computing has high applicability as an Internet based service that relies on sharing computing resources. Cloud computing provides services that are Infrastructure based, Platform based and Software based. The popularity of this technology is due to its superb performance, high level of computing ability, low cost of services, scalability, availability and flexibility. The obtainability and openness of data in cloud environment make it vulnerable to the world of cyber-attacks. To detect the attacks Intrusion Detection System is used, that can identify the attacks and ensure information security. Such a coherent and proficient Intrusion Detection System is proposed in this paper to achieve higher certainty levels regarding safety in cloud environment. In this paper, the mating behavior of peafowl is incorporated into an optimization algorithm which in turn is used as a feature selection algorithm. The algorithm is used to reduce the huge size of cloud data so that the IDS can work efficiently on the cloud to detect intrusions. The proposed model has been experimented with NSL-KDD dataset as well as Kyoto dataset and have proved to be a better as well as an efficient IDS.