pwc-archive/papers-with-abstracts huggingface dataset:
Active learning for regression in engineering populations: A risk-informed approach
Authors: Daniel R. Clarkson, Lawrence A. Bull, Chandula T. Wickramarachchi, Elizabeth J. Cross, Timothy J. Rogers, Keith Worden, Nikolaos Dervilis, Aidan J. Hughes
Date: 2024-09-06 00:00:00
Tasks: Active Learning, regression, Structural Health Monitoring

Regression is a fundamental prediction task common in data-centric engineering applications that involves learning mappings between continuous variables. In many engineering applications (e.g.\ structural health monitoring), feature-label pairs used to learn such mappings are of limited availability which hinders the effectiveness of traditional supervised machine learning approaches. The current paper proposes a methodology for overcoming the issue of data scarcity by combining active learning with hierarchical Bayesian modelling. Active learning is an approach for preferentially acquiring feature-label pairs in a resource-efficient manner. In particular, the current work adopts a risk-informed approach that leverages contextual information associated with regression-based engineering decision-making tasks (e.g.\ inspection and maintenance). Hierarchical Bayesian modelling allow multiple related regression tasks to be learned over a population, capturing local and global effects. The information sharing facilitated by this modelling approach means that information acquired for one engineering system can improve predictive performance across the population. The proposed methodology is demonstrated using an experimental case study. Specifically, multiple regressions are performed over a population of machining tools, where the quantity of interest is the surface roughness of the workpieces. An inspection and maintenance decision process is defined using these regression tasks which is in turn used to construct the active-learning algorithm. The novel methodology proposed is benchmarked against an uninformed approach to label acquisition and independent modelling of the regression tasks. It is shown that the proposed approach has superior performance in terms of expected cost -- maintaining predictive performance while reducing the number of inspections required.
Faster Sampling from Log-Concave Densities over Polytopes via Efficient Linear Solvers
Authors: Oren Mangoubi, Nisheeth K. Vishnoi
Date: 2024-09-06 00:00:00

We consider the problem of sampling from a log-concave distribution $\pi(\theta) \propto e^{-f(\theta)}$ constrained to a polytope $K:=\{\theta \in \mathbb{R}^d: A\theta \leq b\}$, where $A\in \mathbb{R}^{m\times d}$ and $b \in \mathbb{R}^m$.The fastest-known algorithm \cite{mangoubi2022faster} for the setting when $f$ is $O(1)$-Lipschitz or $O(1)$-smooth runs in roughly $O(md \times md^{\omega -1})$ arithmetic operations, where the $md^{\omega -1}$ term arises because each Markov chain step requires computing a matrix inversion and determinant (here $\omega \approx 2.37$ is the matrix multiplication constant). We present a nearly-optimal implementation of this Markov chain with per-step complexity which is roughly the number of non-zero entries of $A$ while the number of Markov chain steps remains the same. The key technical ingredients are 1) to show that the matrices that arise in this Dikin walk change slowly, 2) to deploy efficient linear solvers that can leverage this slow change to speed up matrix inversion by using information computed in previous steps, and 3) to speed up the computation of the determinantal term in the Metropolis filter step via a randomized Taylor series-based estimator.
Enhancing Uncertainty Quantification in Drug Discovery with Censored Regression Labels
Authors: Emma Svensson, Hannah Rosa Friesacher, Susanne Winiwarter, Lewis Mervin, Adam Arany, Ola Engkvist
Date: 2024-09-06 00:00:00
Tasks: Drug Discovery, regression, Survival Analysis, Uncertainty Quantification

In the early stages of drug discovery, decisions regarding which experiments to pursue can be influenced by computational models. These decisions are critical due to the time-consuming and expensive nature of the experiments. Therefore, it is becoming essential to accurately quantify the uncertainty in machine learning predictions, such that resources can be used optimally and trust in the models improves. While computational methods for drug discovery often suffer from limited data and sparse experimental observations, additional information can exist in the form of censored labels that provide thresholds rather than precise values of observations. However, the standard approaches that quantify uncertainty in machine learning cannot fully utilize censored labels. In this work, we adapt ensemble-based, Bayesian, and Gaussian models with tools to learn from censored labels by using the Tobit model from survival analysis. Our results demonstrate that despite the partial information available in censored labels, they are essential to accurately and reliably model the real pharmaceutical setting.
A Unified Approach to Inferring Chemical Compounds with the Desired Aqueous Solubility
Authors: Muniba Batool, Naveed Ahmed Azam, Jianshen Zhu, Kazuya Haraguchi, Liang Zhao, Tatsuya Akutsu
Date: 2024-09-06 00:00:00
Tasks: Drug Discovery, regression

Aqueous solubility (AS) is a key physiochemical property that plays a crucial role in drug discovery and material design. We report a novel unified approach to predict and infer chemical compounds with the desired AS based on simple deterministic graph-theoretic descriptors, multiple linear regression (MLR) and mixed integer linear programming (MILP). Selected descriptors based on a forward stepwise procedure enabled the simplest regression model, MLR, to achieve significantly good prediction accuracy compared to the existing approaches, achieving the accuracy in the range [0.7191, 0.9377] for 29 diverse datasets. By simulating these descriptors and learning models as MILPs, we inferred mathematically exact and optimal compounds with the desired AS, prescribed structures, and up to 50 non-hydrogen atoms in a reasonable time range [6, 1204] seconds. These findings indicate a strong correlation between the simple graph-theoretic descriptors and the AS of compounds, potentially leading to a deeper understanding of their AS without relying on widely used complicated chemical descriptors and complex machine learning models that are computationally expensive, and therefore difficult to use for inference. An implementation of the proposed approach is available at https://github.com/ku-dml/mol-infer/tree/master/AqSol.
AttentionX: Exploiting Consensus Discrepancy In Attention from A Distributed Optimization Perspective
Authors: Guoqiang Zhang, Richard Heusdens
Date: 2024-09-06 00:00:00
Tasks: Distributed Optimization

In this paper, we extend the standard Attention in transformer by exploiting the consensus discrepancy from a distributed optimization perspective, referred to as AttentionX. It is noted that the primal-dual method of multipliers (PDMM) \cite{Zhang16PDMM} is designed to iteratively solve a broad class of distributed optimization problems over a pear-to-pear (P2P) network, where neighbouring nodes gradually reach consensus as specified by predefined linear edge-constraints in the optimization process. In particular, at each iteration of PDMM, each node in a network first performs information-gathering from neighbours and then performs local information-fusion. From a high-level point of view, the $KQ$-softmax-based weighted summation of $V$-representations in Attention corresponds information-gathering from neighbours while the feature-processing via the feed-forward network (FFN) in transformer corresponds to local information fusion. PDMM exploits the Lagrangian multipliers to capture the historical consensus discrepancy in the form of residual errors of the linear edge-constraints, which plays a crucial role for the algorithm to converge. Inspired by PDMM, we propose AttentionX to incorporate the consensus discrepancy in the output update-expression of the standard Attention. The consensus discrepancy in AttentionX refers to the difference between the weighted summation of $V$-representations and scaled $V$-representions themselves. Experiments on ViT and nanoGPT show promising performance.
Unmasking Covert Intrusions: Detection of Fault-Masking Cyberattacks on Differential Protection Systems
Authors: Ahmad Mohammad Saber, Amr Youssef, Davor Svetinovic, Hatem Zeineldin, Ehab F. El-Saadany
Date: 2024-09-06 00:00:00

Line Current Differential Relays (LCDRs) are high-speed relays progressively used to protect critical transmission lines. However, LCDRs are vulnerable to cyberattacks. Fault-Masking Attacks (FMAs) are stealthy cyberattacks performed by manipulating the remote measurements of the targeted LCDR to disguise faults on the protected line. Hence, they remain undetected by this LCDR. In this paper, we propose a two-module framework to detect FMAs. The first module is a Mismatch Index (MI) developed from the protected transmission line's equivalent physical model. The MI is triggered only if there is a significant mismatch in the LCDR's local and remote measurements while the LCDR itself is untriggered, which indicates an FMA. After the MI is triggered, the second module, a neural network-based classifier, promptly confirms that the triggering event is a physical fault that lies on the line protected by the LCDR before declaring the occurrence of an FMA. The proposed framework is tested using the IEEE 39-bus benchmark system. Our simulation results confirm that the proposed framework can accurately detect FMAs on LCDRs and is not affected by normal system disturbances, variations, or measurement noise. Our experimental results using OPAL-RT's real-time simulator confirm the proposed solution's real-time performance capability.
Fast Forwarding Low-Rank Training
Authors: Adir Rahamim, Naomi Saphra, Sara Kangaslahti, Yonatan Belinkov
Date: 2024-09-06 00:00:00

Parameter efficient finetuning methods like low-rank adaptation (LoRA) aim to reduce the computational costs of finetuning pretrained Language Models (LMs). Enabled by these low-rank settings, we propose an even more efficient optimization strategy: Fast Forward, a simple and effective approach to accelerate large segments of training. In a Fast Forward stage, we repeat the most recent optimizer step until the loss stops improving on a tiny validation set. By alternating between regular optimization steps and Fast Forward stages, Fast Forward provides up to an 87\% reduction in FLOPs and up to an 81\% reduction in train time over standard SGD with Adam. We validate Fast Forward by finetuning various models on different tasks and demonstrate that it speeds up training without compromising model performance. Additionally, we analyze when and how to apply Fast Forward.
Reassessing the Validity of Spurious Correlations Benchmarks
Authors: Samuel J. Bell, Diane Bouchacourt, Levent Sagun
Date: 2024-09-06 00:00:00

Neural networks can fail when the data contains spurious correlations. To understand this phenomenon, researchers have proposed numerous spurious correlations benchmarks upon which to evaluate mitigation methods. However, we observe that these benchmarks exhibit substantial disagreement, with the best methods on one benchmark performing poorly on another. We explore this disagreement, and examine benchmark validity by defining three desiderata that a benchmark should satisfy in order to meaningfully evaluate methods. Our results have implications for both benchmarks and mitigations: we find that certain benchmarks are not meaningful measures of method performance, and that several methods are not sufficiently robust for widespread use. We present a simple recipe for practitioners to choose methods using the most similar benchmark to their given problem.
Residual Stream Analysis with Multi-Layer SAEs
Authors: Tim Lawson, Lucy Farnik, Conor Houghton, Laurence Aitchison
Date: 2024-09-06 00:00:00

Sparse autoencoders (SAEs) are a promising approach to interpreting the internal representations of transformer language models. However, SAEs are usually trained separately on each transformer layer, making it difficult to use them to study how information flows across layers. To solve this problem, we introduce the multi-layer SAE (MLSAE): a single SAE trained on the residual stream activation vectors from every transformer layer. Given that the residual stream is understood to preserve information across layers, we expected MLSAE latents to `switch on' at a token position and remain active at later layers. Interestingly, we find that individual latents are often active at a single layer for a given token or prompt, but this layer may differ for different tokens or prompts. We quantify these phenomena by defining a distribution over layers and considering its variance. We find that the variance of the distributions of latent activations over layers is about two orders of magnitude greater when aggregating over tokens compared with a single token. For larger underlying models, the degree to which latents are active at multiple layers increases, which is consistent with the fact that the residual stream activation vectors at adjacent layers become more similar. Finally, we relax the assumption that the residual stream basis is the same at every layer by applying pre-trained tuned-lens transformations, but our findings remain qualitatively similar. Our results represent a new approach to understanding how representations change as they flow through transformers. We release our code to train and analyze MLSAEs at https://github.com/tim-lawson/mlsae.
Towards Measuring Sell Side Outcomes in Buy Side Marketplace Experiments using In-Experiment Bipartite Graph
Authors: Vaiva Pilkauskaitė, Jevgenij Gamper, Rasa Giniūnaitė, Agne Reklaitė
Date: 2024-09-06 00:00:00
Tasks: Causal Inference

In this study, we evaluate causal inference estimators for online controlled bipartite graph experiments in a real marketplace setting. Our novel contribution is constructing a bipartite graph using in-experiment data, rather than relying on prior knowledge or historical data, the common approach in the literature published to date. We build the bipartite graph from various interactions between buyers and sellers in the marketplace, establishing a novel research direction at the intersection of bipartite experiments and mediation analysis. This approach is crucial for modern marketplaces aiming to evaluate seller-side causal effects in buyer-side experiments, or vice versa. We demonstrate our method using historical buyer-side experiments conducted at Vinted, the largest second-hand marketplace in Europe with over 80M users.
Can OpenSource beat ChatGPT? -- A Comparative Study of Large Language Models for Text-to-Code Generation
Authors: Luis Mayer, Christian Heumann, Matthias Aßenmacher
Date: 2024-09-06 00:00:00
Tasks: Code Generation, Text-to-Code Generation

In recent years, large language models (LLMs) have emerged as powerful tools with potential applications in various fields, including software engineering. Within the scope of this research, we evaluate five different state-of-the-art LLMs - Bard, BingChat, ChatGPT, Llama2, and Code Llama - concerning their capabilities for text-to-code generation. In an empirical study, we feed prompts with textual descriptions of coding problems sourced from the programming website LeetCode to the models with the task of creating solutions in Python. Subsequently, the quality of the generated outputs is assessed using the testing functionalities of LeetCode. The results indicate large differences in performance between the investigated models. ChatGPT can handle these typical programming challenges by far the most effectively, surpassing even code-specialized models like Code Llama. To gain further insights, we measure the runtime as well as the memory usage of the generated outputs and compared them to the other code submissions on Leetcode. A detailed error analysis, encompassing a comparison of the differences concerning correct indentation and form of the generated code as well as an assignment of the incorrectly solved tasks to certain error categories allows us to obtain a more nuanced picture of the results and potential for improvement. The results also show a clear pattern of increasingly incorrect produced code when the models are facing a lot of context in the form of longer prompts.
CUQ-GNN: Committee-based Graph Uncertainty Quantification using Posterior Networks
Authors: Clemens Damke, Eyke Hüllermeier
Date: 2024-09-06 00:00:00
Tasks: Node Classification, Uncertainty Quantification

In this work, we study the influence of domain-specific characteristics when defining a meaningful notion of predictive uncertainty on graph data. Previously, the so-called Graph Posterior Network (GPN) model has been proposed to quantify uncertainty in node classification tasks. Given a graph, it uses Normalizing Flows (NFs) to estimate class densities for each node independently and converts those densities into Dirichlet pseudo-counts, which are then dispersed through the graph using the personalized Page-Rank algorithm. The architecture of GPNs is motivated by a set of three axioms on the properties of its uncertainty estimates. We show that those axioms are not always satisfied in practice and therefore propose the family of Committe-based Uncertainty Quantification Graph Neural Networks (CUQ-GNNs), which combine standard Graph Neural Networks with the NF-based uncertainty estimation of Posterior Networks (PostNets). This approach adapts more flexibly to domain-specific demands on the properties of uncertainty estimates. We compare CUQ-GNN against GPN and other uncertainty quantification approaches on common node classification benchmarks and show that it is effective at producing useful uncertainty estimates.
An efficient hp-Variational PINNs framework for incompressible Navier-Stokes equations
Authors: Thivin Anandh, Divij Ghose, Ankit Tyagi, Abhineet Gupta, Suranjan Sarkar, Sashikumaar Ganesan
Date: 2024-09-06 00:00:00

Physics-informed neural networks (PINNs) are able to solve partial differential equations (PDEs) by incorporating the residuals of the PDEs into their loss functions. Variational Physics-Informed Neural Networks (VPINNs) and hp-VPINNs use the variational form of the PDE residuals in their loss function. Although hp-VPINNs have shown promise over traditional PINNs, they suffer from higher training times and lack a framework capable of handling complex geometries, which limits their application to more complex PDEs. As such, hp-VPINNs have not been applied in solving the Navier-Stokes equations, amongst other problems in CFD, thus far. FastVPINNs was introduced to address these challenges by incorporating tensor-based loss computations, significantly improving the training efficiency. Moreover, by using the bilinear transformation, the FastVPINNs framework was able to solve PDEs on complex geometries. In the present work, we extend the FastVPINNs framework to vector-valued problems, with a particular focus on solving the incompressible Navier-Stokes equations for two-dimensional forward and inverse problems, including problems such as the lid-driven cavity flow, the Kovasznay flow, and flow past a backward-facing step for Reynolds numbers up to 200. Our results demonstrate a 2x improvement in training time while maintaining the same order of accuracy compared to PINNs algorithms documented in the literature. We further showcase the framework's efficiency in solving inverse problems for the incompressible Navier-Stokes equations by accurately identifying the Reynolds number of the underlying flow. Additionally, the framework's ability to handle complex geometries highlights its potential for broader applications in computational fluid dynamics. This implementation opens new avenues for research on hp-VPINNs, potentially extending their applicability to more complex problems.
Active-Passive Federated Learning for Vertically Partitioned Multi-view Data
Authors: Jiyuan Liu, Xinwang Liu, Siqi Wang, Xingchen Hu, Qing Liao, Xinhang Wan, Yi Zhang, Xin Lv, Kunlun He
Date: 2024-09-06 00:00:00
Tasks: Federated Learning, Vertical Federated Learning

Vertical federated learning is a natural and elegant approach to integrate multi-view data vertically partitioned across devices (clients) while preserving their privacies. Apart from the model training, existing methods requires the collaboration of all clients in the model inference. However, the model inference is probably maintained for service in a long time, while the collaboration, especially when the clients belong to different organizations, is unpredictable in real-world scenarios, such as concellation of contract, network unavailablity, etc., resulting in the failure of them. To address this issue, we, at the first attempt, propose a flexible Active-Passive Federated learning (APFed) framework. Specifically, the active client is the initiator of a learning task and responsible to build the complete model, while the passive clients only serve as assistants. Once the model built, the active client can make inference independently. In addition, we instance the APFed framework into two classification methods with employing the reconstruction loss and the contrastive loss on passive clients, respectively. Meanwhile, the two methods are tested in a set of experiments and achieves desired results, validating their effectiveness.
Ultra-imbalanced classification guided by statistical information
Authors: Yin Jin, Ningtao Wang, Ruofan Wu, Pengfei Shi, Xing Fu, Weiqiang Wang
Date: 2024-09-06 00:00:00
Tasks: Classification, Fraud Detection, imbalanced classification, Management

Imbalanced data are frequently encountered in real-world classification tasks. Previous works on imbalanced learning mostly focused on learning with a minority class of few samples. However, the notion of imbalance also applies to cases where the minority class contains abundant samples, which is usually the case for industrial applications like fraud detection in the area of financial risk management. In this paper, we take a population-level approach to imbalanced learning by proposing a new formulation called \emph{ultra-imbalanced classification} (UIC). Under UIC, loss functions behave differently even if infinite amount of training samples are available. To understand the intrinsic difficulty of UIC problems, we borrow ideas from information theory and establish a framework to compare different loss functions through the lens of statistical information. A novel learning objective termed Tunable Boosting Loss is developed which is provably resistant against data imbalance under UIC, as well as being empirically efficient verified by extensive experimental studies on both public and industrial datasets.