pwc-archive/papers-with-abstracts huggingface dataset:
WHALE: Towards Generalizable and Scalable World Models for Embodied Decision-making
Authors: Zhilong Zhang, Ruifeng Chen, Junyin Ye, Yihao Sun, Pengyuan Wang, JingCheng Pang, Kaiyuan Li, Tianshuo Liu, Haoxin Lin, Yang Yu, Zhi-Hua Zhou
Date: 2024-11-08 00:00:00
Tasks: Decision Making, Video Generation

World models play a crucial role in decision-making within embodied environments, enabling cost-free explorations that would otherwise be expensive in the real world. To facilitate effective decision-making, world models must be equipped with strong generalizability to support faithful imagination in out-of-distribution (OOD) regions and provide reliable uncertainty estimation to assess the credibility of the simulated experiences, both of which present significant challenges for prior scalable approaches. This paper introduces WHALE, a framework for learning generalizable world models, consisting of two key techniques: behavior-conditioning and retracing-rollout. Behavior-conditioning addresses the policy distribution shift, one of the primary sources of the world model generalization error, while retracing-rollout enables efficient uncertainty estimation without the necessity of model ensembles. These techniques are universal and can be combined with any neural network architecture for world model learning. Incorporating these two techniques, we present Whale-ST, a scalable spatial-temporal transformer-based world model with enhanced generalizability. We demonstrate the superiority of Whale-ST in simulation tasks by evaluating both value estimation accuracy and video generation fidelity. Additionally, we examine the effectiveness of our uncertainty estimation technique, which enhances model-based policy optimization in fully offline scenarios. Furthermore, we propose Whale-X, a 414M parameter world model trained on 970K trajectories from Open X-Embodiment datasets. We show that Whale-X exhibits promising scalability and strong generalizability in real-world manipulation scenarios using minimal demonstrations.
Machine learning-driven Anomaly Detection and Forecasting for Euclid Space Telescope Operations
Authors: Pablo Gómez, Roland D. Vavrek, Guillermo Buenadicha, John Hoar, Sandor Kruk, Jan Reerink
Date: 2024-11-08 00:00:00
Tasks: Anomaly Detection

State-of-the-art space science missions increasingly rely on automation due to spacecraft complexity and the costs of human oversight. The high volume of data, including scientific and telemetry data, makes manual inspection challenging. Machine learning offers significant potential to meet these demands. The Euclid space telescope, in its survey phase since February 2024, exemplifies this shift. Euclid's success depends on accurate monitoring and interpretation of housekeeping telemetry and science-derived data. Thousands of telemetry parameters, monitored as time series, may or may not impact the quality of scientific data. These parameters have complex interdependencies, often due to physical relationships (e.g., proximity of temperature sensors). Optimising science operations requires careful anomaly detection and identification of hidden parameter states. Moreover, understanding the interactions between known anomalies and physical quantities is crucial yet complex, as related parameters may display anomalies with varied timing and intensity. We address these challenges by analysing temperature anomalies in Euclid's telemetry from February to August 2024, focusing on eleven temperature parameters and 35 covariates. We use a predictive XGBoost model to forecast temperatures based on historical values, detecting anomalies as deviations from predictions. A second XGBoost model predicts anomalies from covariates, capturing their relationships to temperature anomalies. We identify the top three anomalies per parameter and analyse their interactions with covariates using SHAP (Shapley Additive Explanations), enabling rapid, automated analysis of complex parameter relationships. Our method demonstrates how machine learning can enhance telemetry monitoring, offering scalable solutions for other missions with similar data challenges.
Network EM Algorithm for Gaussian Mixture Model in Decentralized Federated Learning
Authors: Shuyuan Wu, Bin Du, Xuetong Li, Hansheng Wang
Date: 2024-11-08 00:00:00
Tasks: Federated Learning

We systematically study various network Expectation-Maximization (EM) algorithms for the Gaussian mixture model within the framework of decentralized federated learning. Our theoretical investigation reveals that directly extending the classical decentralized supervised learning method to the EM algorithm exhibits poor estimation accuracy with heterogeneous data across clients and struggles to converge numerically when Gaussian components are poorly-separated. To address these issues, we propose two novel solutions. First, to handle heterogeneous data, we introduce a momentum network EM (MNEM) algorithm, which uses a momentum parameter to combine information from both the current and historical estimators. Second, to tackle the challenge of poorly-separated Gaussian components, we develop a semi-supervised MNEM (semi-MNEM) algorithm, which leverages partially labeled data. Rigorous theoretical analysis demonstrates that MNEM can achieve statistical efficiency comparable to that of the whole sample estimator when the mixture components satisfy certain separation conditions, even in heterogeneous scenarios. Moreover, the semi-MNEM estimator enhances the convergence speed of the MNEM algorithm, effectively addressing the numerical convergence challenges in poorly-separated scenarios. Extensive simulation and real data analyses are conducted to justify our theoretical findings.
Towards a Real-Time Simulation of Elastoplastic Deformation Using Multi-Task Neural Networks
Authors: Ruben Schmeitz, Joris Remmers, Olga Mula, Olaf van der Sluis
Date: 2024-11-08 00:00:00
Tasks: Multi-Task Learning

This study introduces a surrogate modeling framework merging proper orthogonal decomposition, long short-term memory networks, and multi-task learning, to accurately predict elastoplastic deformations in real-time. Superior to single-task neural networks, this approach achieves a mean absolute error below 0.40\% across various state variables, with the multi-task model showing enhanced generalization by mitigating overfitting through shared layers. Moreover, in our use cases, a pre-trained multi-task model can effectively train additional variables with as few as 20 samples, demonstrating its deep understanding of complex scenarios. This is notably efficient compared to single-task models, which typically require around 100 samples. Significantly faster than traditional finite element analysis, our model accelerates computations by approximately a million times, making it a substantial advancement for real-time predictive modeling in engineering applications. While it necessitates further testing on more intricate models, this framework shows substantial promise in elevating both efficiency and accuracy in engineering applications, particularly for real-time scenarios.
Towards Active Flow Control Strategies Through Deep Reinforcement Learning
Authors: Ricard Montalà, Bernat Font, Pol Suárez, Jean Rabault, Oriol Lehmkuhl, Ivette Rodriguez
Date: 2024-11-08 00:00:00
Tasks: Deep Reinforcement Learning, reinforcement-learning, Reinforcement Learning

This paper presents a deep reinforcement learning (DRL) framework for active flow control (AFC) to reduce drag in aerodynamic bodies. Tested on a 3D cylinder at Re = 100, the DRL approach achieved a 9.32% drag reduction and a 78.4% decrease in lift oscillations by learning advanced actuation strategies. The methodology integrates a CFD solver with a DRL model using an in-memory database for efficient communication between
Handling geometrical variability in nonlinear reduced order modeling through Continuous Geometry-Aware DL-ROMs
Authors: Simone Brivio, Stefania Fresca, Andrea Manzoni
Date: 2024-11-08 00:00:00
Tasks: Inductive Bias

Deep Learning-based Reduced Order Models (DL-ROMs) provide nowadays a well-established class of accurate surrogate models for complex physical systems described by parametrized PDEs, by nonlinearly compressing the solution manifold into a handful of latent coordinates. Until now, design and application of DL-ROMs mainly focused on physically parameterized problems. Within this work, we provide a novel extension of these architectures to problems featuring geometrical variability and parametrized domains, namely, we propose Continuous Geometry-Aware DL-ROMs (CGA-DL-ROMs). In particular, the space-continuous nature of the proposed architecture matches the need to deal with multi-resolution datasets, which are quite common in the case of geometrically parametrized problems. Moreover, CGA-DL-ROMs are endowed with a strong inductive bias that makes them aware of geometrical parametrizations, thus enhancing both the compression capability and the overall performance of the architecture. Within this work, we justify our findings through a thorough theoretical analysis, and we practically validate our claims by means of a series of numerical tests encompassing physically-and-geometrically parametrized PDEs, ranging from the unsteady Navier-Stokes equations for fluid dynamics to advection-diffusion-reaction equations for mathematical biology.
The Limits of Differential Privacy in Online Learning
Authors: Bo Li, Wei Wang, Peng Ye
Date: 2024-11-08 00:00:00

Differential privacy (DP) is a formal notion that restricts the privacy leakage of an algorithm when running on sensitive data, in which privacy-utility trade-off is one of the central problems in private data analysis. In this work, we investigate the fundamental limits of differential privacy in online learning algorithms and present evidence that separates three types of constraints: no DP, pure DP, and approximate DP. We first describe a hypothesis class that is online learnable under approximate DP but not online learnable under pure DP under the adaptive adversarial setting. This indicates that approximate DP must be adopted when dealing with adaptive adversaries. We then prove that any private online learner must make an infinite number of mistakes for almost all hypothesis classes. This essentially generalizes previous results and shows a strong separation between private and non-private settings since a finite mistake bound is always attainable (as long as the class is online learnable) when there is no privacy requirement.
Bridging the Gap between Learning and Inference for Diffusion-Based Molecule Generation
Authors: Peidong Liu, Wenbo Zhang, Xue Zhe, Jiancheng Lv, Xianggen Liu
Date: 2024-11-08 00:00:00
Tasks: Diversity

The efficacy of diffusion models in generating a spectrum of data modalities, including images, text, and videos, has spurred inquiries into their utility in molecular generation, yielding significant advancements in the field. However, the molecular generation process with diffusion models involves multiple autoregressive steps over a finite time horizon, leading to exposure bias issues inherently. To address the exposure bias issue, we propose a training framework named GapDiff. The core idea of GapDiff is to utilize model-predicted conformations as ground truth probabilistically during training, aiming to mitigate the data distributional disparity between training and inference, thereby enhancing the affinity of generated molecules. We conduct experiments using a 3D molecular generation model on the CrossDocked2020 dataset, and the vina energy and diversity demonstrate the potency of our framework with superior affinity. GapDiff is available at \url{https://github.com/HUGHNew/gapdiff}.
Generalization, Expressivity, and Universality of Graph Neural Networks on Attributed Graphs
Authors: Levi Rauchwerger, Stefanie Jegelka, Ron Levie
Date: 2024-11-08 00:00:00
Tasks: Generalization Bounds

We analyze the universality and generalization of graph neural networks (GNNs) on attributed graphs, i.e., with node attributes. To this end, we propose pseudometrics over the space of all attributed graphs that describe the fine-grained expressivity of GNNs. Namely, GNNs are both Lipschitz continuous with respect to our pseudometrics and can separate attributed graphs that are distant in the metric. Moreover, we prove that the space of all attributed graphs is relatively compact with respect to our metrics. Based on these properties, we prove a universal approximation theorem for GNNs and generalization bounds for GNNs on any data distribution of attributed graphs. The proposed metrics compute the similarity between the structures of attributed graphs via a hierarchical optimal transport between computation trees. Our work extends and unites previous approaches which either derived theory only for graphs with no attributes, derived compact metrics under which GNNs are continuous but without separation power, or derived metrics under which GNNs are continuous and separate points but the space of graphs is not relatively compact, which prevents universal approximation and generalization analysis.
The sampling complexity of learning invertible residual neural networks
Authors: Yuanyuan Li, Philipp Grohs, Philipp Petersen
Date: 2024-11-08 00:00:00

In recent work it has been shown that determining a feedforward ReLU neural network to within high uniform accuracy from point samples suffers from the curse of dimensionality in terms of the number of samples needed. As a consequence, feedforward ReLU neural networks are of limited use for applications where guaranteed high uniform accuracy is required. We consider the question of whether the sampling complexity can be improved by restricting the specific neural network architecture. To this end, we investigate invertible residual neural networks which are foundational architectures in deep learning and are widely employed in models that power modern generative methods. Our main result shows that the residual neural network architecture and invertibility do not help overcome the complexity barriers encountered with simpler feedforward architectures. Specifically, we demonstrate that the computational complexity of approximating invertible residual neural networks from point samples in the uniform norm suffers from the curse of dimensionality. Similar results are established for invertible convolutional Residual neural networks.
Post-Hoc Robustness Enhancement in Graph Neural Networks with Conditional Random Fields
Authors: Yassine Abbahaddou, Sofiane Ennadir, Johannes F. Lutzeyer, Fragkiskos D. Malliaros, Michalis Vazirgiannis
Date: 2024-11-08 00:00:00
Tasks: Graph Representation Learning, Node Classification, Relational Reasoning, Representation Learning

Graph Neural Networks (GNNs), which are nowadays the benchmark approach in graph representation learning, have been shown to be vulnerable to adversarial attacks, raising concerns about their real-world applicability. While existing defense techniques primarily concentrate on the training phase of GNNs, involving adjustments to message passing architectures or pre-processing methods, there is a noticeable gap in methods focusing on increasing robustness during inference. In this context, this study introduces RobustCRF, a post-hoc approach aiming to enhance the robustness of GNNs at the inference stage. Our proposed method, founded on statistical relational learning using a Conditional Random Field, is model-agnostic and does not require prior knowledge about the underlying model architecture. We validate the efficacy of this approach across various models, leveraging benchmark node classification datasets.
Machine learning for prediction of dose-volume histograms of organs-at-risk in prostate cancer from simple structure volume parameters
Authors: Saheli Saha, Debasmita Banerjee, Rishi Ram, Gowtham Reddy, Debashree Guha, Arnab Sarkar, Bapi Dutta, Moses ArunSingh S, Suman Chakraborty, Indranil Mallick
Date: 2024-11-08 00:00:00

Dose prediction is an area of ongoing research that facilitates radiotherapy planning. Most commercial models utilise imaging data and intense computing resources. This study aimed to predict the dose-volume of rectum and bladder from volumes of target, at-risk structure organs and their overlap regions using machine learning. Dose-volume information of 94 patients with prostate cancer planned for 6000cGy in 20 fractions was exported from the treatment planning system as text files and mined to create a training dataset. Several statistical modelling, machine learning methods, and a new fuzzy rule-based prediction (FRBP) model were explored and validated on an independent dataset of 39 patients. The median absolute error was 2.0%-3.7% for bladder and 1.7-2.4% for rectum in the 4000-6420cGy range. For 5300cGy, 5600cGy and 6000cGy, the median difference was less than 2.5% for rectum and 3.8% for bladder. The FRBP model produced errors of 1.2%, 1.3%, 0.9% and 1.6%, 1.2%, 0.1% for the rectum and bladder respectively at these dose levels. These findings indicate feasibility of obtaining accurate predictions of the clinically important dose-volume parameters for rectum and bladder using just the volumes of these structures.
RED: Residual Estimation Diffusion for Low-Dose PET Sinogram Reconstruction
Authors: Xingyu Ai, Bin Huang, Fang Chen, Liu Shi, Binxuan Li, Shaoyu Wang, Qiegen Liu
Date: 2024-11-08 00:00:00

Recent advances in diffusion models have demonstrated exceptional performance in generative tasks across vari-ous fields. In positron emission tomography (PET), the reduction in tracer dose leads to information loss in sino-grams. Using diffusion models to reconstruct missing in-formation can improve imaging quality. Traditional diffu-sion models effectively use Gaussian noise for image re-constructions. However, in low-dose PET reconstruction, Gaussian noise can worsen the already sparse data by introducing artifacts and inconsistencies. To address this issue, we propose a diffusion model named residual esti-mation diffusion (RED). From the perspective of diffusion mechanism, RED uses the residual between sinograms to replace Gaussian noise in diffusion process, respectively sets the low-dose and full-dose sinograms as the starting point and endpoint of reconstruction. This mechanism helps preserve the original information in the low-dose sinogram, thereby enhancing reconstruction reliability. From the perspective of data consistency, RED introduces a drift correction strategy to reduce accumulated prediction errors during the reverse process. Calibrating the inter-mediate results of reverse iterations helps maintain the data consistency and enhances the stability of reconstruc-tion process. Experimental results show that RED effec-tively improves the quality of low-dose sinograms as well as the reconstruction results. The code is available at: https://github.com/yqx7150/RED.
Reinforcement Learning for Adaptive Resource Scheduling in Complex System Environments
Authors: Pochun Li, Yuyang Xiao, Jinghua Yan, Xuan Li, Xiaoye Wang
Date: 2024-11-08 00:00:00
Tasks: Cloud Computing, Edge-computing, Q-Learning, reinforcement-learning, Reinforcement Learning, Scheduling

This study presents a novel computer system performance optimization and adaptive workload management scheduling algorithm based on Q-learning. In modern computing environments, characterized by increasing data volumes, task complexity, and dynamic workloads, traditional static scheduling methods such as Round-Robin and Priority Scheduling fail to meet the demands of efficient resource allocation and real-time adaptability. By contrast, Q-learning, a reinforcement learning algorithm, continuously learns from system state changes, enabling dynamic scheduling and resource optimization. Through extensive experiments, the superiority of the proposed approach is demonstrated in both task completion time and resource utilization, outperforming traditional and dynamic resource allocation (DRA) algorithms. These findings are critical as they highlight the potential of intelligent scheduling algorithms based on reinforcement learning to address the growing complexity and unpredictability of computing environments. This research provides a foundation for the integration of AI-driven adaptive scheduling in future large-scale systems, offering a scalable, intelligent solution to enhance system performance, reduce operating costs, and support sustainable energy consumption. The broad applicability of this approach makes it a promising candidate for next-generation computing frameworks, such as edge computing, cloud computing, and the Internet of Things.
Discovering Latent Structural Causal Models from Spatio-Temporal Data
Authors: Kun Wang, Sumanth Varambally, Duncan Watson-Parris, Yi-An Ma, Rose Yu
Date: 2024-11-08 00:00:00
Tasks: Causal Discovery, Epidemiology, Variational Inference

Many important phenomena in scientific fields such as climate, neuroscience, and epidemiology are naturally represented as spatiotemporal gridded data with complex interactions. For example, in climate science, researchers aim to uncover how large-scale events, such as the North Atlantic Oscillation (NAO) and the Antarctic Oscillation (AAO), influence other global processes. Inferring causal relationships from these data is a challenging problem compounded by the high dimensionality of such data and the correlations between spatially proximate points. We present SPACY (SPAtiotemporal Causal discoverY), a novel framework based on variational inference, designed to explicitly model latent time-series and their causal relationships from spatially confined modes in the data. Our method uses an end-to-end training process that maximizes an evidence-lower bound (ELBO) for the data likelihood. Theoretically, we show that, under some conditions, the latent variables are identifiable up to transformation by an invertible matrix. Empirically, we show that SPACY outperforms state-of-the-art baselines on synthetic data, remains scalable for large grids, and identifies key known phenomena from real-world climate data.
Fairness in Monotone $k$-submodular Maximization: Algorithms and Applications
Authors: Yanhui Zhu, Samik Basu, A. Pavan
Date: 2024-11-08 00:00:00
Tasks: Fairness

Submodular optimization has become increasingly prominent in machine learning and fairness has drawn much attention. In this paper, we propose to study the fair $k$-submodular maximization problem and develop a $\frac{1}{3}$-approximation greedy algorithm with a running time of $\mathcal{O}(knB)$. To the best of our knowledge, our work is the first to incorporate fairness in the context of $k$-submodular maximization, and our theoretical guarantee matches the best-known $k$-submodular maximization results without fairness constraints. In addition, we have developed a faster threshold-based algorithm that achieves a $(\frac{1}{3} - \epsilon)$ approximation with $\mathcal{O}(\frac{kn}{\epsilon} \log \frac{B}{\epsilon})$ evaluations of the function $f$. Furthermore, for both algorithms, we provide approximation guarantees when the $k$-submodular function is not accessible but only can be approximately accessed. We have extensively validated our theoretical findings through empirical research and examined the practical implications of fairness. Specifically, we have addressed the question: ``What is the price of fairness?" through case studies on influence maximization with $k$ topics and sensor placement with $k$ types. The experimental results show that the fairness constraints do not significantly undermine the quality of solutions.