pwc-archive/papers-with-abstracts huggingface dataset:
Provable Robustness of (Graph) Neural Networks Against Data Poisoning and Backdoor Attacks
Authors: Lukas Gosch, Mahalakshmi Sabanayagam, Debarghya Ghoshdastidar, Stephan Günnemann
Date: 2024-07-15 00:00:00
Tasks: Bilevel Optimization, Data Poisoning

Generalization of machine learning models can be severely compromised by data poisoning, where adversarial changes are applied to the training data. This vulnerability has led to interest in certifying (i.e., proving) that such changes up to a certain magnitude do not affect test predictions. We, for the first time, certify Graph Neural Networks (GNNs) against poisoning attacks, including backdoors, targeting the node features of a given graph. Our certificates are white-box and based upon $(i)$ the neural tangent kernel, which characterizes the training dynamics of sufficiently wide networks; and $(ii)$ a novel reformulation of the bilevel optimization problem describing poisoning as a mixed-integer linear program. Consequently, we leverage our framework to provide fundamental insights into the role of graph structure and its connectivity on the worst-case robustness behavior of convolution-based and PageRank-based GNNs. We note that our framework is more general and constitutes the first approach to derive white-box poisoning certificates for NNs, which can be of independent interest beyond graph-related tasks.
Principal Component Flow Map Learning of PDEs from Incomplete, Limited, and Noisy Data
Authors: Victor Churchill
Date: 2024-07-15 00:00:00

We present a computational technique for modeling the evolution of dynamical systems in a reduced basis, with a focus on the challenging problem of modeling partially-observed partial differential equations (PDEs) on high-dimensional non-uniform grids. We address limitations of previous work on data-driven flow map learning in the sense that we focus on noisy and limited data to move toward data collection scenarios in real-world applications. Leveraging recent work on modeling PDEs in modal and nodal spaces, we present a neural network structure that is suitable for PDE modeling with noisy and limited data available only on a subset of the state variables or computational domain. In particular, spatial grid-point measurements are reduced using a learned linear transformation, after which the dynamics are learned in this reduced basis before being transformed back out to the nodal space. This approach yields a drastically reduced parameterization of the neural network compared with previous flow map models for nodal space learning. This allows for rapid high-resolution simulations, enabled by smaller training data sets and reduced training times.
Improved Uncertainty Estimation of Graph Neural Network Potentials Using Engineered Latent Space Distances
Authors: Joseph Musielewicz, Janice Lan, Matt Uyttendaele, John R. Kitchin
Date: 2024-07-15 00:00:00
Tasks: Graph Neural Network, Molecular Property Prediction, Prediction, Property Prediction, Uncertainty Quantification

Graph neural networks (GNNs) have been shown to be astonishingly capable models for molecular property prediction, particularly as surrogates for expensive density functional theory calculations of relaxed energy for novel material discovery. However, one limitation of GNNs in this context is the lack of useful uncertainty prediction methods, as this is critical to the material discovery pipeline. In this work, we show that uncertainty quantification for relaxed energy calculations is more complex than uncertainty quantification for other kinds of molecular property prediction, due to the effect that structure optimizations have on the error distribution. We propose that distribution-free techniques are more useful tools for assessing calibration, recalibrating, and developing uncertainty prediction methods for GNNs performing relaxed energy calculations. We also develop a relaxed energy task for evaluating uncertainty methods for equivariant GNNs, based on distribution-free recalibration and using the Open Catalyst Project dataset. We benchmark a set of popular uncertainty prediction methods on this task, and show that latent distance methods, with our novel improvements, are the most well-calibrated and economical approach for relaxed energy calculations. Finally, we demonstrate that our latent space distance method produces results which align with our expectations on a clustering example, and on specific equation of state and adsorbate coverage examples from outside the training dataset.
Data-Guided Physics-Informed Neural Networks for Solving Inverse Problems in Partial Differential Equations
Authors: Wei Zhou, Y. F. Xu
Date: 2024-07-15 00:00:00

Physics-informed neural networks (PINNs) represent a significant advancement in scientific machine learning by integrating fundamental physical laws into their architecture through loss functions. PINNs have been successfully applied to solve various forward and inverse problems in partial differential equations (PDEs). However, a notable challenge can emerge during the early training stages when solving inverse problems. Specifically, data losses remain high while PDE residual losses are minimized rapidly, thereby exacerbating the imbalance between loss terms and impeding the overall efficiency of PINNs. To address this challenge, this study proposes a novel framework termed data-guided physics-informed neural networks (DG-PINNs). The DG-PINNs framework is structured into two distinct phases: a pre-training phase and a fine-tuning phase. In the pre-training phase, a loss function with only the data loss is minimized in a neural network. In the fine-tuning phase, a composite loss function, which consists of the data loss, PDE residual loss, and, if available, initial and boundary condition losses, is minimized in the same neural network. Notably, the pre-training phase ensures that the data loss is already at a low value before the fine-tuning phase commences. This approach enables the fine-tuning phase to converge to a minimal composite loss function with fewer iterations compared to existing PINNs. To validate the effectiveness, noise-robustness, and efficiency of DG-PINNs, extensive numerical investigations are conducted on inverse problems related to several classical PDEs, including the heat equation, wave equation, Euler--Bernoulli beam equation, and Navier--Stokes equation. The numerical results demonstrate that DG-PINNs can accurately solve these inverse problems and exhibit robustness against noise in training data.
Exploration in Knowledge Transfer Utilizing Reinforcement Learning
Authors: Adam Jedlička, Tatiana Valentine Guy
Date: 2024-07-15 00:00:00
Tasks: Q-Learning, reinforcement-learning, Reinforcement Learning, Transfer Learning

The contribution focuses on the problem of exploration within the task of knowledge transfer. Knowledge transfer refers to the useful application of the knowledge gained while learning the source task in the target task. The intended benefit of knowledge transfer is to speed up the learning process of the target task. The article aims to compare several exploration methods used within a deep transfer learning algorithm, particularly Deep Target Transfer $Q$-learning. The methods used are $\epsilon$-greedy, Boltzmann, and upper confidence bound exploration. The aforementioned transfer learning algorithms and exploration methods were tested on the virtual drone problem. The results have shown that the upper confidence bound algorithm performs the best out of these options. Its sustainability to other applications is to be checked.
LLM Circuit Analyses Are Consistent Across Training and Scale
Authors: Curt Tigges, Michael Hanna, Qinan Yu, Stella Biderman
Date: 2024-07-15 00:00:00
Tasks: Decoder

Most currently deployed large language models (LLMs) undergo continuous training or additional finetuning. By contrast, most research into LLMs' internal mechanisms focuses on models at one snapshot in time (the end of pre-training), raising the question of whether their results generalize to real-world settings. Existing studies of mechanisms over time focus on encoder-only or toy models, which differ significantly from most deployed models. In this study, we track how model mechanisms, operationalized as circuits, emerge and evolve across 300 billion tokens of training in decoder-only LLMs, in models ranging from 70 million to 2.8 billion parameters. We find that task abilities and the functional components that support them emerge consistently at similar token counts across scale. Moreover, although such components may be implemented by different attention heads over time, the overarching algorithm that they implement remains. Surprisingly, both these algorithms and the types of components involved therein can replicate across model scale. These results suggest that circuit analyses conducted on small models at the end of pre-training can provide insights that still apply after additional pre-training and over model scale.
Employing Sentence Space Embedding for Classification of Data Stream from Fake News Domain
Authors: Paweł Zyblewski, Jakub Klikowski, Weronika Borek-Marciniec, Paweł Ksieniewicz
Date: 2024-07-15 00:00:00
Tasks: Classification, image-classification, Image Classification, Sentence

Tabular data is considered the last unconquered castle of deep learning, yet the task of data stream classification is stated to be an equally important and demanding research area. Due to the temporal constraints, it is assumed that deep learning methods are not the optimal solution for application in this field. However, excluding the entire -- and prevalent -- group of methods seems rather rash given the progress that has been made in recent years in its development. For this reason, the following paper is the first to present an approach to natural language data stream classification using the sentence space method, which allows for encoding text into the form of a discrete digital signal. This allows the use of convolutional deep networks dedicated to image classification to solve the task of recognizing fake news based on text data. Based on the real-life Fakeddit dataset, the proposed approach was compared with state-of-the-art algorithms for data stream classification based on generalization ability and time complexity.
Correlations Are Ruining Your Gradient Descent
Authors: Nasir Ahmad
Date: 2024-07-15 00:00:00
Tasks: Distributed Computing

Herein the topics of (natural) gradient descent, data decorrelation, and approximate methods for backpropagation are brought into a common discussion. Natural gradient descent illuminates how gradient vectors, pointing at directions of steepest descent, can be improved by considering the local curvature of loss landscapes. We extend this perspective and show that to fully solve the problem illuminated by natural gradients in neural networks, one must recognise that correlations in the data at any linear transformation, including node responses at every layer of a neural network, cause a non-orthonormal relationship between the model's parameters. To solve this requires a method for decorrelating inputs at each individual layer of a neural network. We describe a range of methods which have been proposed for decorrelation and whitening of node output, and expand on these to provide a novel method specifically useful for distributed computing and computational neuroscience. Implementing decorrelation within multi-layer neural networks, we can show that not only is training via backpropagation sped up significantly but also existing approximations of backpropagation, which have failed catastrophically in the past, benefit significantly in their accuracy and convergence speed. This has the potential to provide a route forward for approximate gradient descent methods which have previously been discarded, training approaches for analogue and neuromorphic hardware, and potentially insights as to the efficacy and utility of decorrelation processes in the brain.
The Missing Link: Allocation Performance in Causal Machine Learning
Authors: Unai Fischer-Abaigar, Christoph Kern, Frauke Kreuter
Date: 2024-07-15 00:00:00
Tasks: Decision Making

Automated decision-making (ADM) systems are being deployed across a diverse range of critical problem areas such as social welfare and healthcare. Recent work highlights the importance of causal ML models in ADM systems, but implementing them in complex social environments poses significant challenges. Research on how these challenges impact the performance in specific downstream decision-making tasks is limited. Addressing this gap, we make use of a comprehensive real-world dataset of jobseekers to illustrate how the performance of a single CATE model can vary significantly across different decision-making scenarios and highlight the differential influence of challenges such as distribution shifts on predictions and allocations.
Last-Iterate Global Convergence of Policy Gradients for Constrained Reinforcement Learning
Authors: Alessandro Montenegro, Marco Mussi, Matteo Papini, Alberto Maria Metelli
Date: 2024-07-15 00:00:00
Tasks: continuous-control, Continuous Control, Decision Making, Sequential Decision Making

Constrained Reinforcement Learning (CRL) tackles sequential decision-making problems where agents are required to achieve goals by maximizing the expected return while meeting domain-specific constraints, which are often formulated as expected costs. In this setting, policy-based methods are widely used since they come with several advantages when dealing with continuous-control problems. These methods search in the policy space with an action-based or parameter-based exploration strategy, depending on whether they learn directly the parameters of a stochastic policy or those of a stochastic hyperpolicy. In this paper, we propose a general framework for addressing CRL problems via gradient-based primal-dual algorithms, relying on an alternate ascent/descent scheme with dual-variable regularization. We introduce an exploration-agnostic algorithm, called C-PG, which exhibits global last-iterate convergence guarantees under (weak) gradient domination assumptions, improving and generalizing existing results. Then, we design C-PGAE and C-PGPE, the action-based and the parameter-based versions of C-PG, respectively, and we illustrate how they naturally extend to constraints defined in terms of risk measures over the costs, as it is often requested in safety-critical scenarios. Finally, we numerically validate our algorithms on constrained control problems, and compare them with state-of-the-art baselines, demonstrating their effectiveness.
Physics-Informed Machine Learning for Smart Additive Manufacturing
Authors: Rahul Sharma, Maziar Raissi, Y. B. Guo
Date: 2024-07-15 00:00:00
Tasks: Physics-informed machine learning

Compared to physics-based computational manufacturing, data-driven models such as machine learning (ML) are alternative approaches to achieve smart manufacturing. However, the data-driven ML's "black box" nature has presented a challenge to interpreting its outcomes. On the other hand, governing physical laws are not effectively utilized to develop data-efficient ML algorithms. To leverage the advantages of ML and physical laws of advanced manufacturing, this paper focuses on the development of a physics-informed machine learning (PIML) model by integrating neural networks and physical laws to improve model accuracy, transparency, and generalization with case studies in laser metal deposition (LMD).
Qwen2-Audio Technical Report
Authors: Yunfei Chu, Jin Xu, Qian Yang, Haojie Wei, Xipin Wei, Zhifang Guo, Yichong Leng, YuanJun Lv, Jinzheng He, Junyang Lin, Chang Zhou, Jingren Zhou
Date: 2024-07-15 00:00:00
Tasks: Instruction Following, Language Modelling

We introduce the latest progress of Qwen-Audio, a large-scale audio-language model called Qwen2-Audio, which is capable of accepting various audio signal inputs and performing audio analysis or direct textual responses with regard to speech instructions. In contrast to complex hierarchical tags, we have simplified the pre-training process by utilizing natural language prompts for different data and tasks, and have further expanded the data volume. We have boosted the instruction-following capability of Qwen2-Audio and implemented two distinct audio interaction modes for voice chat and audio analysis. In the voice chat mode, users can freely engage in voice interactions with Qwen2-Audio without text input. In the audio analysis mode, users could provide audio and text instructions for analysis during the interaction. Note that we do not use any system prompts to switch between voice chat and audio analysis modes. Qwen2-Audio is capable of intelligently comprehending the content within audio and following voice commands to respond appropriately. For instance, in an audio segment that simultaneously contains sounds, multi-speaker conversations, and a voice command, Qwen2-Audio can directly understand the command and provide an interpretation and response to the audio. Additionally, DPO has optimized the model's performance in terms of factuality and adherence to desired behavior. According to the evaluation results from AIR-Bench, Qwen2-Audio outperformed previous SOTAs, such as Gemini-1.5-pro, in tests focused on audio-centric instruction-following capabilities. Qwen2-Audio is open-sourced with the aim of fostering the advancement of the multi-modal language community.
Mitigating Data Imbalance for Software Vulnerability Assessment: Does Data Augmentation Help?
Authors: Triet H. M. Le, M. Ali Babar
Date: 2024-07-15 00:00:00
Tasks: Data Augmentation, Text Augmentation

Background: Software Vulnerability (SV) assessment is increasingly adopted to address the ever-increasing volume and complexity of SVs. Data-driven approaches have been widely used to automate SV assessment tasks, particularly the prediction of the Common Vulnerability Scoring System (CVSS) metrics such as exploitability, impact, and severity. SV assessment suffers from the imbalanced distributions of the CVSS classes, but such data imbalance has been hardly understood and addressed in the literature. Aims: We conduct a large-scale study to quantify the impacts of data imbalance and mitigate the issue for SV assessment through the use of data augmentation. Method: We leverage nine data augmentation techniques to balance the class distributions of the CVSS metrics. We then compare the performance of SV assessment models with and without leveraging the augmented data. Results: Through extensive experiments on 180k+ real-world SVs, we show that mitigating data imbalance can significantly improve the predictive performance of models for all the CVSS tasks, by up to 31.8% in Matthews Correlation Coefficient. We also discover that simple text augmentation like combining random text insertion, deletion, and replacement can outperform the baseline across the board. Conclusions: Our study provides the motivation and the first promising step toward tackling data imbalance for effective SV assessment.
Geometric Analysis of Unconstrained Feature Models with $d=K$
Authors: Yi Shen, Shao Gu
Date: 2024-07-15 00:00:00
Tasks: Articles

Recently, interesting empirical phenomena known as Neural Collapse have been observed during the final phase of training deep neural networks for classification tasks. We examine this issue when the feature dimension d is equal to the number of classes K. We demonstrate that two popular unconstrained feature models are strict saddle functions, with every critical point being either a global minimum or a strict saddle point that can be exited using negative curvatures. The primary findings conclusively confirm the conjecture on the unconstrained feature models in previous articles.
Probability Passing for Graph Neural Networks: Graph Structure and Representations Joint Learning
Authors: Ziyan Wang, YaXuan He, Bin Liu
Date: 2024-07-15 00:00:00
Tasks: Graph Neural Network

Graph Neural Networks (GNNs) have achieved notable success in the analysis of non-Euclidean data across a wide range of domains. However, their applicability is constrained by the dependence on the observed graph structure. To solve this problem, Latent Graph Inference (LGI) is proposed to infer a task-specific latent structure by computing similarity or edge probability of node features and then apply a GNN to produce predictions. Even so, existing approaches neglect the noise from node features, which affects generated graph structure and performance. In this work, we introduce a novel method called Probability Passing to refine the generated graph structure by aggregating edge probabilities of neighboring nodes based on observed graph. Furthermore, we continue to utilize the LGI framework, inputting the refined graph structure and node features into GNNs to obtain predictions. We name the proposed scheme as Probability Passing-based Graph Neural Network (PPGNN). Moreover, the anchor-based technique is employed to reduce complexity and improve efficiency. Experimental results demonstrate the effectiveness of the proposed method.
Flow Perturbation to Accelerate Unbiased Sampling of Boltzmann distribution
Authors: Xin Peng, Ang Gao
Date: 2024-07-15 00:00:00

Flow-based generative models have been employed for sampling the Boltzmann distribution, but their application to high-dimensional systems is hindered by the significant computational cost of obtaining the Jacobian of the flow. To overcome this challenge, we introduce the flow perturbation method, which incorporates optimized stochastic perturbations into the flow. By reweighting trajectories generated by the perturbed flow, our method achieves unbiased sampling of the Boltzmann distribution with orders of magnitude speedup compared to both brute force Jacobian calculations and the Hutchinson estimator. Notably, it accurately sampled the Chignolin protein with all atomic Cartesian coordinates explicitly represented, which, to our best knowledge, is the largest molecule ever Boltzmann sampled in such detail using generative models.
Cutting Through the Clutter: The Potential of LLMs for Efficient Filtration in Systematic Literature Reviews
Authors: Lucas Joos, Daniel A. Keim, Maximilian T. Fischer
Date: 2024-07-15 00:00:00
Tasks: Articles

Systematic literature reviews (SLRs) are essential but labor-intensive due to high publication volumes and inefficient keyword-based filtering. To streamline this process, we evaluate Large Language Models (LLMs) for enhancing efficiency and accuracy in corpus filtration while minimizing manual effort. Our open-source tool LLMSurver presents a visual interface to utilize LLMs for literature filtration, evaluate the results, and refine queries in an interactive way. We assess the real-world performance of our approach in filtering over 8.3k articles during a recent survey construction, comparing results with human efforts. The findings show that recent LLM models can reduce filtering time from weeks to minutes. A consensus scheme ensures recall rates >98.8%, surpassing typical human error thresholds and improving selection accuracy. This work advances literature review methodologies and highlights the potential of responsible human-AI collaboration in academic research.