pwc-archive/papers-with-abstracts huggingface dataset:
Active Learning for Neural PDE Solvers
Authors: Daniel Musekamp, Marimuthu Kalimuthu, David Holzmüller, Makoto Takamoto, Mathias Niepert
Date: 2024-08-02 00:00:00
Tasks: Active Learning

Solving partial differential equations (PDEs) is a fundamental problem in science and engineering. While neural PDE solvers can be more efficient than established numerical solvers, they often require large amounts of training data that is costly to obtain. Active learning (AL) could help surrogate models reach the same accuracy with smaller training sets by querying classical solvers with more informative initial conditions and PDE parameters. While AL is more common in other domains, it has yet to be studied extensively for neural PDE solvers. To bridge this gap, we introduce AL4PDE, a modular and extensible active learning benchmark. It provides multiple parametric PDEs and state-of-the-art surrogate models for the solver-in-the-loop setting, enabling the evaluation of existing and the development of new AL methods for neural PDE solving. We use the benchmark to evaluate batch active learning algorithms such as uncertainty- and feature-based methods. We show that AL reduces the average error by up to 71% compared to random sampling and significantly reduces worst-case errors. Moreover, AL generates similar datasets across repeated runs, with consistent distributions over the PDE parameters and initial conditions. The acquired datasets are reusable, providing benefits for surrogate models not involved in the data generation.
Deep Learning Framework for History Matching CO2 Storage with 4D Seismic and Monitoring Well Data
Authors: Nanzhe Wang, Louis J. Durlofsky
Date: 2024-08-02 00:00:00
Tasks: Deep Learning

Geological carbon storage entails the injection of megatonnes of supercritical CO2 into subsurface formations. The properties of these formations are usually highly uncertain, which makes design and optimization of large-scale storage operations challenging. In this paper we introduce a history matching strategy that enables the calibration of formation properties based on early-time observations. Early-time assessments are essential to assure the operation is performing as planned. Our framework involves two fit-for-purpose deep learning surrogate models that provide predictions for in-situ monitoring well data and interpreted time-lapse (4D) seismic saturation data. These two types of data are at very different scales of resolution, so it is appropriate to construct separate, specialized deep learning networks for their prediction. This approach results in a workflow that is more straightforward to design and more efficient to train than a single surrogate that provides global high-fidelity predictions. The deep learning models are integrated into a hierarchical Markov chain Monte Carlo (MCMC) history matching procedure. History matching is performed on a synthetic case with and without 4D seismic data, which allows us to quantify the impact of 4D seismic on uncertainty reduction. The use of both data types is shown to provide substantial uncertainty reduction in key geomodel parameters and to enable accurate predictions of CO2 plume dynamics. The overall history matching framework developed in this study represents an efficient way to integrate multiple data types and to assess the impact of each on uncertainty reduction and performance predictions.
Huge Ensembles Part II: Properties of a Huge Ensemble of Hindcasts Generated with Spherical Fourier Neural Operators
Authors: Ankur Mahesh, William Collins, Boris Bonev, Noah Brenowitz, Yair Cohen, Peter Harrington, Karthik Kashinath, Thorsten Kurth, Joshua North, Travis OBrien, Michael Pritchard, David Pruitt, Mark Risser, Shashank Subramanian, Jared Willard
Date: 2024-08-02 00:00:00
Tasks: Uncertainty Quantification, Weather Forecasting

In Part I, we created an ensemble based on Spherical Fourier Neural Operators. As initial condition perturbations, we used bred vectors, and as model perturbations, we used multiple checkpoints trained independently from scratch. Based on diagnostics that assess the ensemble's physical fidelity, our ensemble has comparable performance to operational weather forecasting systems. However, it requires orders of magnitude fewer computational resources. Here in Part II, we generate a huge ensemble (HENS), with 7,424 members initialized each day of summer 2023. We enumerate the technical requirements for running huge ensembles at this scale. HENS precisely samples the tails of the forecast distribution and presents a detailed sampling of internal variability. HENS has two primary applications: (1) as a large dataset with which to study the statistics and drivers of extreme weather and (2) as a weather forecasting system. For extreme climate statistics, HENS samples events 4$\sigma$ away from the ensemble mean. At each grid cell, HENS increases the skill of the most accurate ensemble member and enhances coverage of possible future trajectories. As a weather forecasting model, HENS issues extreme weather forecasts with better uncertainty quantification. It also reduces the probability of outlier events, in which the verification value lies outside the ensemble forecast distribution.
Trustworthy Machine Learning under Social and Adversarial Data Sources
Authors: Han Shao
Date: 2024-08-02 00:00:00

Machine learning has witnessed remarkable breakthroughs in recent years. As machine learning permeates various aspects of daily life, individuals and organizations increasingly interact with these systems, exhibiting a wide range of social and adversarial behaviors. These behaviors may have a notable impact on the behavior and performance of machine learning systems. Specifically, during these interactions, data may be generated by strategic individuals, collected by self-interested data collectors, possibly poisoned by adversarial attackers, and used to create predictors, models, and policies satisfying multiple objectives. As a result, the machine learning systems' outputs might degrade, such as the susceptibility of deep neural networks to adversarial examples (Shafahi et al., 2018; Szegedy et al., 2013) and the diminished performance of classic algorithms in the presence of strategic individuals (Ahmadi et al., 2021). Addressing these challenges is imperative for the success of machine learning in societal settings.
Physics-Informed Geometry-Aware Neural Operator
Authors: Weiheng Zhong, Hadi Meidani
Date: 2024-08-02 00:00:00

Engineering design problems often involve solving parametric Partial Differential Equations (PDEs) under variable PDE parameters and domain geometry. Recently, neural operators have shown promise in learning PDE operators and quickly predicting the PDE solutions. However, training these neural operators typically requires large datasets, the acquisition of which can be prohibitively expensive. To overcome this, physics-informed training offers an alternative way of building neural operators, eliminating the high computational costs associated with Finite Element generation of training data. Nevertheless, current physics-informed neural operators struggle with limitations, either in handling varying domain geometries or varying PDE parameters. In this research, we introduce a novel method, the Physics-Informed Geometry-Aware Neural Operator (PI-GANO), designed to simultaneously generalize across both PDE parameters and domain geometries. We adopt a geometry encoder to capture the domain geometry features, and design a novel pipeline to integrate this component within the existing DCON architecture. Numerical results demonstrate the accuracy and efficiency of the proposed method. All the codes and data related to this work are available on GitHub: https://github.com/WeihengZ/Physics-informed-Neural-Foundation-Operator.
FIVB ranking: Misstep in the right direction
Authors: Salma Tenni, Daniel Gomes de Pinho Zanco, Leszek Szczecinski
Date: 2024-08-02 00:00:00

This work presents and evaluates the ranking algorithm that has been used by Federation Internationale de Volleyball (FIVB) since 2020. The prominent feature of the FIVB ranking is the use of the probabilistic model, which explicitly calculates the probabilities of the future matches results using the estimated teams' strengths. Such explicit modeling is new in the context of official sport rankings, especially for multi-level outcomes, and we study the optimality of its parameters using both analytical and numerical methods. We conclude that from the modeling perspective, the current thresholds fit well the data but adding the home-field advantage (HFA) would be beneficial. Regarding the algorithm itself, we explain the rationale behind the approximations currently used and show a simple method to find new parameters (numerical score) which improve the performance. We also show that the weighting of the match results is counterproductive.
Data-Driven Machine Learning Approaches for Predicting In-Hospital Sepsis Mortality
Authors: Arseniy Shumilov, Yueting Zhu, Negin Ashrafi, Armin Abdollahi, Greg Placencia, Kamiar Alaei, Maryam Pishgar
Date: 2024-08-03 00:00:00
Tasks: feature selection, Imputation

Sepsis is a severe condition responsible for many deaths in the United States and worldwide, making accurate prediction of outcomes crucial for timely and effective treatment. Previous studies employing machine learning faced limitations in feature selection and model interpretability, reducing their clinical applicability. This research aimed to develop an interpretable and accurate machine learning model to predict in-hospital sepsis mortality, addressing these gaps. Using ICU patient records from the MIMIC-III database, we extracted relevant data through a combination of literature review, clinical input refinement, and Random Forest-based feature selection, identifying the top 35 features. Data preprocessing included cleaning, imputation, standardization, and applying the Synthetic Minority Over-sampling Technique (SMOTE) to address class imbalance, resulting in a dataset of 4,683 patients with 17,429 admissions. Five models-Random Forest, Gradient Boosting, Logistic Regression, Support Vector Machine, and K-Nearest Neighbor-were developed and evaluated. The Random Forest model demonstrated the best performance, achieving an accuracy of 0.90, AUROC of 0.97, precision of 0.93, recall of 0.91, and F1-score of 0.92. These findings underscore the potential of data-driven machine learning approaches to improve critical care, offering clinicians a powerful tool for predicting in-hospital sepsis mortality and enhancing patient outcomes.
Fair Risk Minimization under Causal Path-Specific Effect Constraints
Authors: Razieh Nabi, David Benkeser
Date: 2024-08-03 00:00:00
Tasks: Fairness

This paper introduces a framework for estimating fair optimal predictions using machine learning where the notion of fairness can be quantified using path-specific causal effects. We use a recently developed approach based on Lagrange multipliers for infinite-dimensional functional estimation to derive closed-form solutions for constrained optimization based on mean squared error and cross-entropy risk criteria. The theoretical forms of the solutions are analyzed in detail and described as nuanced adjustments to the unconstrained minimizer. This analysis highlights important trade-offs between risk minimization and achieving fairnes. The theoretical solutions are also used as the basis for construction of flexible semiparametric estimation strategies for these nuisance components. We describe the robustness properties of our estimators in terms of achieving the optimal constrained risk, as well as in terms of controlling the value of the constraint. We study via simulation the impact of using robust estimators of pathway-specific effects to validate our theory. This work advances the discourse on algorithmic fairness by integrating complex causal considerations into model training, thus providing strategies for implementing fair models in real-world applications.
Controllable Unlearning for Image-to-Image Generative Models via $\varepsilon$-Constrained Optimization
Authors: Xiaohua Feng, Chaochao Chen, Yuyuan Li, Li Zhang
Date: 2024-08-03 00:00:00
Tasks: Machine Unlearning, valid

While generative models have made significant advancements in recent years, they also raise concerns such as privacy breaches and biases. Machine unlearning has emerged as a viable solution, aiming to remove specific training data, e.g., containing private information and bias, from models. In this paper, we study the machine unlearning problem in Image-to-Image (I2I) generative models. Previous studies mainly treat it as a single objective optimization problem, offering a solitary solution, thereby neglecting the varied user expectations towards the trade-off between complete unlearning and model utility. To address this issue, we propose a controllable unlearning framework that uses a control coefficient $\varepsilon$ to control the trade-off. We reformulate the I2I generative model unlearning problem into a $\varepsilon$-constrained optimization problem and solve it with a gradient-based method to find optimal solutions for unlearning boundaries. These boundaries define the valid range for the control coefficient. Within this range, every yielded solution is theoretically guaranteed with Pareto optimality. We also analyze the convergence rate of our framework under various control functions. Extensive experiments on two benchmark datasets across three mainstream I2I models demonstrate the effectiveness of our controllable unlearning framework.
TreeCSS: An Efficient Framework for Vertical Federated Learning
Authors: Qinbo Zhang, Xiao Yan, Yukai Ding, Quanqing Xu, Chuang Hu, Xiaokai Zhou, Jiawei Jiang
Date: 2024-08-03 00:00:00
Tasks: Clustering, Federated Learning, Scheduling, Vertical Federated Learning

Vertical federated learning (VFL) considers the case that the features of data samples are partitioned over different participants. VFL consists of two main steps, i.e., identify the common data samples for all participants (alignment) and train model using the aligned data samples (training). However, when there are many participants and data samples, both alignment and training become slow. As such, we propose TreeCSS as an efficient VFL framework that accelerates the two main steps. In particular, for sample alignment, we design an efficient multi-party private set intersection (MPSI) protocol called Tree-MPSI, which adopts a tree-based structure and a data-volume-aware scheduling strategy to parallelize alignment among the participants. As model training time scales with the number of data samples, we conduct coreset selection (CSS) to choose some representative data samples for training. Our CCS method adopts a clustering-based scheme for security and generality, which first clusters the features locally on each participant and then merges the local clustering results to select representative samples. In addition, we weight the samples according to their distances to the centroids to reflect their importance to model training. We evaluate the effectiveness and efficiency of our TreeCSS framework on various datasets and models. The results show that compared with vanilla VFL, TreeCSS accelerates training by up to 2.93x and achieves comparable model accuracy.
Invariant Graph Learning Meets Information Bottleneck for Out-of-Distribution Generalization
Authors: Wenyu Mao, Jiancan Wu, Haoyang Liu, Yongduo Sui, Xiang Wang
Date: 2024-08-03 00:00:00
Tasks: Contrastive Learning, Data Augmentation, Graph Classification, Graph Learning, Out-of-Distribution Generalization

Graph out-of-distribution (OOD) generalization remains a major challenge in graph learning since graph neural networks (GNNs) often suffer from severe performance degradation under distribution shifts. Invariant learning, aiming to extract invariant features across varied distributions, has recently emerged as a promising approach for OOD generation. Despite the great success of invariant learning in OOD problems for Euclidean data (i.e., images), the exploration within graph data remains constrained by the complex nature of graphs. Existing studies, such as data augmentation or causal intervention, either suffer from disruptions to invariance during the graph manipulation process or face reliability issues due to a lack of supervised signals for causal parts. In this work, we propose a novel framework, called Invariant Graph Learning based on Information bottleneck theory (InfoIGL), to extract the invariant features of graphs and enhance models' generalization ability to unseen distributions. Specifically, InfoIGL introduces a redundancy filter to compress task-irrelevant information related to environmental factors. Cooperating with our designed multi-level contrastive learning, we maximize the mutual information among graphs of the same class in the downstream classification tasks, preserving invariant features for prediction to a great extent. An appealing feature of InfoIGL is its strong generalization ability without depending on supervised signal of invariance. Experiments on both synthetic and real-world datasets demonstrate that our method achieves state-of-the-art performance under OOD generalization for graph classification tasks. The source code is available at https://github.com/maowenyu-11/InfoIGL.
Intuitionistic Fuzzy Generalized Eigenvalue Proximal Support Vector Machine
Authors: A. Quadir, M. A. Ganaie, M. Tanveer
Date: 2024-08-03 00:00:00

Generalized eigenvalue proximal support vector machine (GEPSVM) has attracted widespread attention due to its simple architecture, rapid execution, and commendable performance. GEPSVM gives equal significance to all samples, thereby diminishing its robustness and efficacy when confronted with real-world datasets containing noise and outliers. In order to reduce the impact of noises and outliers, we propose a novel intuitionistic fuzzy generalized eigenvalue proximal support vector machine (IF-GEPSVM). The proposed IF-GEPSVM assigns the intuitionistic fuzzy score to each training sample based on its location and surroundings in the high-dimensional feature space by using a kernel function. The solution of the IF-GEPSVM optimization problem is obtained by solving a generalized eigenvalue problem. Further, we propose an intuitionistic fuzzy improved GEPSVM (IF-IGEPSVM) by solving the standard eigenvalue decomposition resulting in simpler optimization problems with less computation cost which leads to an efficient intuitionistic fuzzy-based model. We conduct a comprehensive evaluation of the proposed IF-GEPSVM and IF-IGEPSVM models on UCI and KEEL datasets. Moreover, to evaluate the robustness of the proposed IF-GEPSVM and IF-IGEPSVM models, label noise is introduced into some UCI and KEEL datasets. The experimental findings showcase the superior generalization performance of the proposed models when compared to the existing baseline models, both with and without label noise. Our experimental results, supported by rigorous statistical analyses, confirm the superior generalization abilities of the proposed IF-GEPSVM and IF-IGEPSVM models over the baseline models. Furthermore, we implement the proposed IF-GEPSVM and IF-IGEPSVM models on the USPS recognition dataset, yielding promising results that underscore the models' effectiveness in practical and real-world applications.
Can LLMs predict the convergence of Stochastic Gradient Descent?
Authors: Oussama Zekri, Abdelhakim Benechehab, Ievgen Redko
Date: 2024-08-03 00:00:00

Large-language models are notoriously famous for their impressive performance across a wide range of tasks. One surprising example of such impressive performance is a recently identified capacity of LLMs to understand the governing principles of dynamical systems satisfying the Markovian property. In this paper, we seek to explore this direction further by studying the dynamics of stochastic gradient descent in convex and non-convex optimization. By leveraging the theoretical link between the SGD and Markov chains, we show a remarkable zero-shot performance of LLMs in predicting the local minima to which SGD converges for previously unseen starting points. On a more general level, we inquire about the possibility of using LLMs to perform zero-shot randomized trials for larger deep learning models used in practice.
Classical Machine Learning: Seventy Years of Algorithmic Learning Evolution
Authors: Absalom E. Ezugwu, Yuh-Shan Ho, Ojonukpe S. Egwuche, Olufisayo S. Ekundayo, Annette Van Der Merwe, Apu K. Saha, Jayanta Pal
Date: 2024-08-03 00:00:00

Machine learning (ML) has transformed numerous fields, but understanding its foundational research is crucial for its continued progress. This paper presents an overview of the significant classical ML algorithms and examines the state-of-the-art publications spanning twelve decades through an extensive bibliometric analysis study. We analyzed a dataset of highly cited papers from prominent ML conferences and journals, employing citation and keyword analyses to uncover critical insights. The study further identifies the most influential papers and authors, reveals the evolving collaborative networks within the ML community, and pinpoints prevailing research themes and emerging focus areas. Additionally, we examine the geographic distribution of highly cited publications, highlighting the leading countries in ML research. This study provides a comprehensive overview of the evolution of traditional learning algorithms and their impacts. It discusses challenges and opportunities for future development, focusing on the Global South. The findings from this paper offer valuable insights for both ML experts and the broader research community, enhancing understanding of the field's trajectory and its significant influence on recent advances in learning algorithms.
Joint Model Pruning and Resource Allocation for Wireless Time-triggered Federated Learning
Authors: Xinlu Zhang, Yansha Deng, Toktam Mahmoodi
Date: 2024-08-03 00:00:00
Tasks: Federated Learning

Time-triggered federated learning, in contrast to conventional event-based federated learning, organizes users into tiers based on fixed time intervals. However, this network still faces challenges due to a growing number of devices and limited wireless bandwidth, increasing issues like stragglers and communication overhead. In this paper, we apply model pruning to wireless Time-triggered systems and jointly study the problem of optimizing the pruning ratio and bandwidth allocation to minimize training loss under communication latency constraints. To solve this joint optimization problem, we perform a convergence analysis on the gradient $l_2$-norm of the asynchronous multi-tier federated learning (FL) model with adaptive model pruning. The convergence upper bound is derived and a joint optimization problem of pruning ratio and wireless bandwidth is defined to minimize the model training loss under a given communication latency constraint. The closed-form solutions for wireless bandwidth and pruning ratio by using KKT conditions are then formulated. As indicated in the simulation experiments, our proposed TT-Prune demonstrates a 40% reduction in communication cost, compared with the asynchronous multi-tier FL without model pruning, while maintaining the model convergence at the same level.
Comparison of Embedded Spaces for Deep Learning Classification
Authors: Stefan Scholl
Date: 2024-08-03 00:00:00
Tasks: Classification, Deep Learning, Open Set Learning

Embedded spaces are a key feature in deep learning. Good embedded spaces represent the data well to support classification and advanced techniques such as open-set recognition, few-short learning and explainability. This paper presents a compact overview of different techniques to design embedded spaces for classification. It compares different loss functions and constraints on the network parameters with respect to the achievable geometric structure of the embedded space. The techniques are demonstrated with two and three-dimensional embeddings for the MNIST, Fashion MNIST and CIFAR-10 datasets, allowing visual inspection of the embedded spaces.