pwc-archive/papers-with-abstracts huggingface dataset:
Variational Pseudo Marginal Methods for Jet Reconstruction in Particle Physics
Authors: Hanming Yang, Antonio Khalil Moretti, Sebastian Macaluso, Philippe Chlenski, Christian A. Naesseth, Itsik Pe'er
Date: 2024-06-05 00:00:00
Tasks: Variational Inference

Reconstructing jets, which provide vital insights into the properties and histories of subatomic particles produced in high-energy collisions, is a main problem in data analyses in collider physics. This intricate task deals with estimating the latent structure of a jet (binary tree) and involves parameters such as particle energy, momentum, and types. While Bayesian methods offer a natural approach for handling uncertainty and leveraging prior knowledge, they face significant challenges due to the super-exponential growth of potential jet topologies as the number of observed particles increases. To address this, we introduce a Combinatorial Sequential Monte Carlo approach for inferring jet latent structures. As a second contribution, we leverage the resulting estimator to develop a variational inference algorithm for parameter learning. Building on this, we introduce a variational family using a pseudo-marginal framework for a fully Bayesian treatment of all variables, unifying the generative model with the inference process. We illustrate our method's effectiveness through experiments using data generated with a collider physics generative model, highlighting superior speed and accuracy across a range of tasks.
CommonPower: A Framework for Safe Data-Driven Smart Grid Control
Authors: Michael Eichelbeck, Hannah Markgraf, Matthias Althoff
Date: 2024-06-05 00:00:00
Tasks: Benchmarking, energy management, Management, Model Predictive Control, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL), Safe Reinforcement Learning

The growing complexity of power system management has led to an increased interest in reinforcement learning (RL). To validate their effectiveness, RL algorithms have to be evaluated across multiple case studies. Case study design is an arduous task requiring the consideration of many aspects, among them the influence of available forecasts and the level of decentralization in the control structure. Furthermore, vanilla RL controllers cannot themselves ensure the satisfaction of system constraints, which makes devising a safeguarding mechanism a necessary task for every case study before deploying the system. To address these shortcomings, we introduce the Python tool CommonPower, the first general framework for the modeling and simulation of power system management tailored towards machine learning. Its modular architecture enables users to focus on specific elements without having to implement a simulation environment. Another unique contribution of CommonPower is the automatic synthesis of model predictive controllers and safeguards. Beyond offering a unified interface for single-agent RL, multi-agent RL, and optimal control, CommonPower includes a training pipeline for machine-learning-based forecasters as well as a flexible mechanism for incorporating feedback of safeguards into the learning updates of RL controllers.
Defending Large Language Models Against Attacks With Residual Stream Activation Analysis
Authors: Amelia Kawasaki, Andrew Davis, Houssam Abbas
Date: 2024-06-05 00:00:00

The widespread adoption of Large Language Models (LLMs), exemplified by OpenAI's ChatGPT, brings to the forefront the imperative to defend against adversarial threats on these models. These attacks, which manipulate an LLM's output by introducing malicious inputs, undermine the model's integrity and the trust users place in its outputs. In response to this challenge, our paper presents an innovative defensive strategy, given white box access to an LLM, that harnesses residual activation analysis between transformer layers of the LLM. We apply a novel methodology for analyzing distinctive activation patterns in the residual streams for attack prompt classification. We curate multiple datasets to demonstrate how this method of classification has high accuracy across multiple types of attack scenarios, including our newly-created attack dataset. Furthermore, we enhance the model's resilience by integrating safety fine-tuning techniques for LLMs in order to measure its effect on our capability to detect attacks. The results underscore the effectiveness of our approach in enhancing the detection and mitigation of adversarial inputs, advancing the security framework within which LLMs operate.
Inferring the time-varying coupling of dynamical systems with temporal convolutional autoencoders
Authors: Josuan Calderon, Gordon J. Berman
Date: 2024-06-05 00:00:00
Tasks: Causal Inference

Most approaches for assessing causality in complex dynamical systems fail when the interactions between variables are inherently non-linear and non-stationary. Here we introduce Temporal Autoencoders for Causal Inference (TACI), a methodology that combines a new surrogate data metric for assessing causal interactions with a novel two-headed machine learning architecture to identify and measure the direction and strength of time-varying causal interactions. Through tests on both synthetic and real-world datasets, we demonstrate TACI's ability to accurately quantify dynamic causal interactions across a variety of systems. Our findings display the method's effectiveness compared to existing approaches and also highlight our approach's potential to build a deeper understanding of the mechanisms that underlie time-varying interactions in physical and biological systems.
Graph Neural Network Explanations are Fragile
Authors: Jiate Li, Meng Pang, Yun Dong, Jinyuan Jia, Binghui Wang
Date: 2024-06-05 00:00:00
Tasks: Adversarial Attack, Graph Neural Network

Explainable Graph Neural Network (GNN) has emerged recently to foster the trust of using GNNs. Existing GNN explainers are developed from various perspectives to enhance the explanation performance. We take the first step to study GNN explainers under adversarial attack--We found that an adversary slightly perturbing graph structure can ensure GNN model makes correct predictions, but the GNN explainer yields a drastically different explanation on the perturbed graph. Specifically, we first formulate the attack problem under a practical threat model (i.e., the adversary has limited knowledge about the GNN explainer and a restricted perturbation budget). We then design two methods (i.e., one is loss-based and the other is deduction-based) to realize the attack. We evaluate our attacks on various GNN explainers and the results show these explainers are fragile.
Initialization-enhanced Physics-Informed Neural Network with Domain Decomposition (IDPINN)
Authors: Chenhao Si, Ming Yan
Date: 2024-06-05 00:00:00
Tasks: Prediction

We propose a new physics-informed neural network framework, IDPINN, based on the enhancement of initialization and domain decomposition to improve prediction accuracy. We train a PINN using a small dataset to obtain an initial network structure, including the weighted matrix and bias, which initializes the PINN for each subdomain. Moreover, we leverage the smoothness condition on the interface to enhance the prediction performance. We numerically evaluated it on several forward problems and demonstrated the benefits of IDPINN in terms of accuracy.
High-Dimensional Kernel Methods under Covariate Shift: Data-Dependent Implicit Regularization
Authors: Yihang Chen, Fanghui Liu, Taiji Suzuki, Volkan Cevher
Date: 2024-06-05 00:00:00

This paper studies kernel ridge regression in high dimensions under covariate shifts and analyzes the role of importance re-weighting. We first derive the asymptotic expansion of high dimensional kernels under covariate shifts. By a bias-variance decomposition, we theoretically demonstrate that the re-weighting strategy allows for decreasing the variance. For bias, we analyze the regularization of the arbitrary or well-chosen scale, showing that the bias can behave very differently under different regularization scales. In our analysis, the bias and variance can be characterized by the spectral decay of a data-dependent regularized kernel: the original kernel matrix associated with an additional re-weighting matrix, and thus the re-weighting strategy can be regarded as a data-dependent regularization for better understanding. Besides, our analysis provides asymptotic expansion of kernel functions/vectors under covariate shift, which has its own interest.
Topological Neural Networks go Persistent, Equivariant, and Continuous
Authors: Yogesh Verma, Amauri H Souza, Vikas Garg
Date: 2024-06-05 00:00:00
Tasks: Property Prediction

Topological Neural Networks (TNNs) incorporate higher-order relational information beyond pairwise interactions, enabling richer representations than Graph Neural Networks (GNNs). Concurrently, topological descriptors based on persistent homology (PH) are being increasingly employed to augment the GNNs. We investigate the benefits of integrating these two paradigms. Specifically, we introduce TopNets as a broad framework that subsumes and unifies various methods in the intersection of GNNs/TNNs and PH such as (generalizations of) RePHINE and TOGL. TopNets can also be readily adapted to handle (symmetries in) geometric complexes, extending the scope of TNNs and PH to spatial settings. Theoretically, we show that PH descriptors can provably enhance the expressivity of simplicial message-passing networks. Empirically, (continuous and E(n)-equivariant extensions of) TopNets achieve strong performance across diverse tasks, including antibody design, molecular dynamics simulation, and drug property prediction.
Ethical considerations of use of hold-out sets in clinical prediction model management
Authors: Louis Chislett, Louis JM Aslett, Alisha R Davies, Catalina A Vallejos, James Liley
Date: 2024-06-05 00:00:00
Tasks: Ethics, Management, Prediction

Clinical prediction models are statistical or machine learning models used to quantify the risk of a certain health outcome using patient data. These can then inform potential interventions on patients, causing an effect called performative prediction: predictions inform interventions which influence the outcome they were trying to predict, leading to a potential underestimation of risk in some patients if a model is updated on this data. One suggested resolution to this is the use of hold-out sets, in which a set of patients do not receive model derived risk scores, such that a model can be safely retrained. We present an overview of clinical and research ethics regarding potential implementation of hold-out sets for clinical prediction models in health settings. We focus on the ethical principles of beneficence, non-maleficence, autonomy and justice. We also discuss informed consent, clinical equipoise, and truth-telling. We present illustrative cases of potential hold-out set implementations and discuss statistical issues arising from different hold-out set sampling methods. We also discuss differences between hold-out sets and randomised control trials, in terms of ethics and statistical issues. Finally, we give practical recommendations for researchers interested in the use hold-out sets for clinical prediction models.
A Combination Model Based on Sequential General Variational Mode Decomposition Method for Time Series Prediction
Authors: Wei Chen, Yuanyuan Yang, Jianyu Liu
Date: 2024-06-05 00:00:00
Tasks: Prediction, Time Series, Time Series Prediction

Accurate prediction of financial time series is a key concern for market economy makers and investors. The article selects online store sales and Australian beer sales as representatives of non-stationary, trending, and seasonal financial time series, and constructs a new SGVMD-ARIMA combination model in a non-linear combination way to predict financial time series. The ARIMA model, LSTM model, and other classic decomposition prediction models are used as control models to compare the accuracy of different models. The empirical results indicate that the constructed combination prediction model has universal advantages over the single prediction model and linear combination prediction model of the control group. Within the prediction interval, our proposed combination model has improved advantages over traditional decomposition prediction control group models.
Dynamic Spectral Clustering with Provable Approximation Guarantee
Authors: Steinar Laenen, He Sun
Date: 2024-06-05 00:00:00
Tasks: Clustering

This paper studies clustering algorithms for dynamically evolving graphs $\{G_t\}$, in which new edges (and potential new vertices) are added into a graph, and the underlying cluster structure of the graph can gradually change. The paper proves that, under some mild condition on the cluster-structure, the clusters of the final graph $G_T$ of $n_T$ vertices at time $T$ can be well approximated by a dynamic variant of the spectral clustering algorithm. The algorithm runs in amortised update time $O(1)$ and query time $o(n_T)$. Experimental studies on both synthetic and real-world datasets further confirm the practicality of our designed algorithm.
Which Side Are You On? A Multi-task Dataset for End-to-End Argument Summarisation and Evaluation
Authors: Hao Li, Yuping Wu, Viktor Schlegel, Riza Batista-Navarro, Tharindu Madusanka, Iqra Zahid, Jiayan Zeng, Xiaochi Wang, Xinran He, Yizhi Li, Goran Nenadic
Date: 2024-06-05 00:00:00
Tasks: Argument Mining, Metric Learning, Task 2

With the recent advances of large language models (LLMs), it is no longer infeasible to build an automated debate system that helps people to synthesise persuasive arguments. Previous work attempted this task by integrating multiple components. In our work, we introduce an argument mining dataset that captures the end-to-end process of preparing an argumentative essay for a debate, which covers the tasks of claim and evidence identification (Task 1 ED), evidence convincingness ranking (Task 2 ECR), argumentative essay summarisation and human preference ranking (Task 3 ASR) and metric learning for automated evaluation of resulting essays, based on human feedback along argument quality dimensions (Task 4 SQE). Our dataset contains 14k examples of claims that are fully annotated with the various properties supporting the aforementioned tasks. We evaluate multiple generative baselines for each of these tasks, including representative LLMs. We find, that while they show promising results on individual tasks in our benchmark, their end-to-end performance on all four tasks in succession deteriorates significantly, both in automated measures as well as in human-centred evaluation. This challenge presented by our proposed dataset motivates future research on end-to-end argument mining and summarisation. The repository of this project is available at https://github.com/HaoBytes/ArgSum-Datatset
Aligning Transformers with Weisfeiler-Leman
Authors: Luis Müller, Christopher Morris
Date: 2024-06-05 00:00:00
Tasks: Graph Neural Network

Graph neural network architectures aligned with the $k$-dimensional Weisfeiler--Leman ($k$-WL) hierarchy offer theoretically well-understood expressive power. However, these architectures often fail to deliver state-of-the-art predictive performance on real-world graphs, limiting their practical utility. While recent works aligning graph transformer architectures with the $k$-WL hierarchy have shown promising empirical results, employing transformers for higher orders of $k$ remains challenging due to a prohibitive runtime and memory complexity of self-attention as well as impractical architectural assumptions, such as an infeasible number of attention heads. Here, we advance the alignment of transformers with the $k$-WL hierarchy, showing stronger expressivity results for each $k$, making them more feasible in practice. In addition, we develop a theoretical framework that allows the study of established positional encodings such as Laplacian PEs and SPE. We evaluate our transformers on the large-scale PCQM4Mv2 dataset, showing competitive predictive performance with the state-of-the-art and demonstrating strong downstream performance when fine-tuning them on small-scale molecular datasets. Our code is available at https://github.com/luis-mueller/wl-transformers.
E(n) Equivariant Message Passing Cellular Networks
Authors: Veljko Kovač, Erik J. Bekkers, Pietro Liò, Floor Eijkelboom
Date: 2024-06-05 00:00:00

This paper introduces E(n) Equivariant Message Passing Cellular Networks (EMPCNs), an extension of E(n) Equivariant Graph Neural Networks to CW-complexes. Our approach addresses two aspects of geometric message passing networks: 1) enhancing their expressiveness by incorporating arbitrary cells, and 2) achieving this in a computationally efficient way with a decoupled EMPCNs technique. We demonstrate that EMPCNs achieve close to state-of-the-art performance on multiple tasks without the need for steerability, including many-body predictions and motion capture. Moreover, ablation studies confirm that decoupled EMPCNs exhibit stronger generalization capabilities than their non-topologically informed counterparts. These findings show that EMPCNs can be used as a scalable and expressive framework for higher-order message passing in geometric and topological graphs
A Combination Model for Time Series Prediction using LSTM via Extracting Dynamic Features Based on Spatial Smoothing and Sequential General Variational Mode Decomposition
Authors: Jianyu Liu, Wei Chen, Yong Zhang, Zhenfeng Chen, Bin Wan, Jinwei Hu
Date: 2024-06-05 00:00:00
Tasks: Prediction, Time Series, Time Series Prediction

In order to solve the problems such as difficult to extract effective features and low accuracy of sales volume prediction caused by complex relationships such as market sales volume in time series prediction, we proposed a time series prediction method of market sales volume based on Sequential General VMD and spatial smoothing Long short-term memory neural network (SS-LSTM) combination model. Firstly, the spatial smoothing algorithm is used to decompose and calculate the sample data of related industry sectors affected by the linkage effect of market sectors, extracting modal features containing information via Sequential General VMD on overall market and specific price trends; Then, according to the background of different Market data sets, LSTM network is used to model and predict the price of fundamental data and modal characteristics. The experimental results of data prediction with seasonal and periodic trends show that this method can achieve higher price prediction accuracy and more accurate accuracy in specific market contexts compared to traditional prediction methods Describe the changes in market sales volume.
On the Power of Randomization in Fair Classification and Representation
Authors: Sushant Agarwal, Amit Deshpande
Date: 2024-06-05 00:00:00
Tasks: Fairness, Representation Learning

Fair classification and fair representation learning are two important problems in supervised and unsupervised fair machine learning, respectively. Fair classification asks for a classifier that maximizes accuracy on a given data distribution subject to fairness constraints. Fair representation maps a given data distribution over the original feature space to a distribution over a new representation space such that all classifiers over the representation satisfy fairness. In this paper, we examine the power of randomization in both these problems to minimize the loss of accuracy that results when we impose fairness constraints. Previous work on fair classification has characterized the optimal fair classifiers on a given data distribution that maximize accuracy subject to fairness constraints, e.g., Demographic Parity (DP), Equal Opportunity (EO), and Predictive Equality (PE). We refine these characterizations to demonstrate when the optimal randomized fair classifiers can surpass their deterministic counterparts in accuracy. We also show how the optimal randomized fair classifier that we characterize can be obtained as a solution to a convex optimization problem. Recent work has provided techniques to construct fair representations for a given data distribution such that any classifier over this representation satisfies DP. However, the classifiers on these fair representations either come with no or weak accuracy guarantees when compared to the optimal fair classifier on the original data distribution. Extending our ideas for randomized fair classification, we improve on these works, and construct DP-fair, EO-fair, and PE-fair representations that have provably optimal accuracy and suffer no accuracy loss compared to the optimal DP-fair, EO-fair, and PE-fair classifiers respectively on the original data distribution.
Floating Anchor Diffusion Model for Multi-motif Scaffolding
Authors: Ke Liu, Weian Mao, Shuaike Shen, Xiaoran Jiao, Zheng Sun, Hao Chen, Chunhua Shen
Date: 2024-06-05 00:00:00
Tasks: model

Motif scaffolding seeks to design scaffold structures for constructing proteins with functions derived from the desired motif, which is crucial for the design of vaccines and enzymes. Previous works approach the problem by inpainting or conditional generation. Both of them can only scaffold motifs with fixed positions, and the conditional generation cannot guarantee the presence of motifs. However, prior knowledge of the relative motif positions in a protein is not readily available, and constructing a protein with multiple functions in one protein is more general and significant because of the synergies between functions. We propose a Floating Anchor Diffusion (FADiff) model. FADiff allows motifs to float rigidly and independently in the process of diffusion, which guarantees the presence of motifs and automates the motif position design. Our experiments demonstrate the efficacy of FADiff with high success rates and designable novel scaffolds. To the best of our knowledge, FADiff is the first work to tackle the challenge of scaffolding multiple motifs without relying on the expertise of relative motif positions in the protein. Code is available at https://github.com/aim-uofa/FADiff.
Continual Traffic Forecasting via Mixture of Experts
Authors: SangHyun Lee, Chanyoung Park
Date: 2024-06-05 00:00:00
Tasks: Continual Learning, Mixture-of-Experts

The real-world traffic networks undergo expansion through the installation of new sensors, implying that the traffic patterns continually evolve over time. Incrementally training a model on the newly added sensors would make the model forget the past knowledge, i.e., catastrophic forgetting, while retraining the model on the entire network to capture these changes is highly inefficient. To address these challenges, we propose a novel Traffic Forecasting Mixture of Experts (TFMoE) for traffic forecasting under evolving networks. The main idea is to segment the traffic flow into multiple homogeneous groups, and assign an expert model responsible for a specific group. This allows each expert model to concentrate on learning and adapting to a specific set of patterns, while minimizing interference between the experts during training, thereby preventing the dilution or replacement of prior knowledge, which is a major cause of catastrophic forgetting. Through extensive experiments on a real-world long-term streaming network dataset, PEMSD3-Stream, we demonstrate the effectiveness and efficiency of TFMoE. Our results showcase superior performance and resilience in the face of catastrophic forgetting, underscoring the effectiveness of our approach in dealing with continual learning for traffic flow forecasting in long-term streaming networks.