pwc-archive/papers-with-abstracts huggingface dataset:
COKE: Causal Discovery with Chronological Order and Expert Knowledge in High Proportion of Missing Manufacturing Data
Authors: Ting-Yun Ou, Ching Chang, Wen-Chih Peng
Date: 2024-07-17 00:00:00
Tasks: Causal Discovery, Fault Diagnosis, Missing Values

Understanding causal relationships between machines is crucial for fault diagnosis and optimization in manufacturing processes. Real-world datasets frequently exhibit up to 90% missing data and high dimensionality from hundreds of sensors. These datasets also include domain-specific expert knowledge and chronological order information, reflecting the recording order across different machines, which is pivotal for discerning causal relationships within the manufacturing data. However, previous methods for handling missing data in scenarios akin to real-world conditions have not been able to effectively utilize expert knowledge. Conversely, prior methods that can incorporate expert knowledge struggle with datasets that exhibit missing values. Therefore, we propose COKE to construct causal graphs in manufacturing datasets by leveraging expert knowledge and chronological order among sensors without imputing missing data. Utilizing the characteristics of the recipe, we maximize the use of samples with missing values, derive embeddings from intersections with an initial graph that incorporates expert knowledge and chronological order, and create a sensor ordering graph. The graph-generating process has been optimized by an actor-critic architecture to obtain a final graph that has a maximum reward. Experimental evaluations in diverse settings of sensor quantities and missing proportions demonstrate that our approach compared with the benchmark methods shows an average improvement of 39.9% in the F1-score. Moreover, the F1-score improvement can reach 62.6% when considering the configuration similar to real-world datasets, and 85.0% in real-world semiconductor datasets. The source code is available at https://github.com/OuTingYun/COKE.
Explaining Deep Neural Networks by Leveraging Intrinsic Methods
Authors: Biagio La Rosa
Date: 2024-07-17 00:00:00

Despite their impact on the society, deep neural networks are often regarded as black-box models due to their intricate structures and the absence of explanations for their decisions. This opacity poses a significant challenge to AI systems wider adoption and trustworthiness. This thesis addresses this issue by contributing to the field of eXplainable AI, focusing on enhancing the interpretability of deep neural networks. The core contributions lie in introducing novel techniques aimed at making these networks more interpretable by leveraging an analysis of their inner workings. Specifically, the contributions are threefold. Firstly, the thesis introduces designs for self-explanatory deep neural networks, such as the integration of external memory for interpretability purposes and the usage of prototype and constraint-based layers across several domains. Secondly, this research delves into novel investigations on neurons within trained deep neural networks, shedding light on overlooked phenomena related to their activation values. Lastly, the thesis conducts an analysis of the application of explanatory techniques in the field of visual analytics, exploring the maturity of their adoption and the potential of these systems to convey explanations to users effectively.
Urban Traffic Forecasting with Integrated Travel Time and Data Availability in a Conformal Graph Neural Network Framework
Authors: Mayur Patil, Qadeer Ahmed, Shawn Midlam-Mohler
Date: 2024-07-17 00:00:00
Tasks: Conformal Prediction, Graph Neural Network, Prediction, Prediction Intervals

Traffic flow prediction is a big challenge for transportation authorities as it helps plan and develop better infrastructure. State-of-the-art models often struggle to consider the data in the best way possible, as well as intrinsic uncertainties and the actual physics of the traffic. In this study, we propose a novel framework to incorporate travel times between stations into a weighted adjacency matrix of a Graph Neural Network (GNN) architecture with information from traffic stations based on their data availability. To handle uncertainty, we utilized the Adaptive Conformal Prediction (ACP) method that adjusts prediction intervals based on real-time validation residuals. To validate our results, we model a microscopic traffic scenario and perform a Monte-Carlo simulation to get a travel time distribution for a Vehicle Under Test (VUT), and this distribution is compared against the real-world data. Experiments show that the proposed model outperformed the next-best model by approximately 24% in MAE and 8% in RMSE and validation showed the simulated travel time closely matches the 95th percentile of the observed travel time value.
Base Models for Parabolic Partial Differential Equations
Authors: Xingzi Xu, Ali Hasan, Jie Ding, Vahid Tarokh
Date: 2024-07-17 00:00:00
Tasks: Meta-Learning

Parabolic partial differential equations (PDEs) appear in many disciplines to model the evolution of various mathematical objects, such as probability flows, value functions in control theory, and derivative prices in finance. It is often necessary to compute the solutions or a function of the solutions to a parametric PDE in multiple scenarios corresponding to different parameters of this PDE. This process often requires resolving the PDEs from scratch, which is time-consuming. To better employ existing simulations for the PDEs, we propose a framework for finding solutions to parabolic PDEs across different scenarios by meta-learning an underlying base distribution. We build upon this base distribution to propose a method for computing solutions to parametric PDEs under different parameter settings. Finally, we illustrate the application of the proposed methods through extensive experiments in generative modeling, stochastic control, and finance. The empirical results suggest that the proposed approach improves generalization to solving PDEs under new parameter regimes.
Individualized Federated Learning for Traffic Prediction with Error Driven Aggregation
Authors: Hang Chen, Collin Meese, Mark Nejad, Chien-Chung Shen
Date: 2024-07-17 00:00:00
Tasks: Federated Learning, Prediction, Traffic Prediction

Low-latency traffic prediction is vital for smart city traffic management. Federated Learning has emerged as a promising technique for Traffic Prediction (FLTP), offering several advantages such as privacy preservation, reduced communication overhead, improved prediction accuracy, and enhanced adaptability to changing traffic conditions. However, majority of the current FLTP frameworks lack a real-time model updating scheme, which hinders their ability to continuously incorporate new incoming traffic data and adapt effectively to the changing dynamics of traffic trends. Another concern with the existing FLTP frameworks is their reliance on the conventional FL model aggregation method, which involves assigning an identical model (i.e., the global model) to all traffic monitoring devices to predict their individual local traffic trends, thereby neglecting the non-IID characteristics of traffic data collected in different locations. Building upon these findings and harnessing insights from reinforcement learning, we propose NeighborFL, an individualized real-time federated learning scheme that introduces a haversine distance-based and error-driven, personalized local models grouping heuristic from the perspective of each individual traffic node. This approach allows NeighborFL to create location-aware and tailored prediction models for each client while fostering collaborative learning. Simulations demonstrate the effectiveness of NeighborFL, offering improved real-time prediction accuracy over three baseline models, with one experimental setting showing a 16.9% reduction in MSE value compared to a naive FL setting.
Questionable practices in machine learning
Authors: Gavin Leech, Juan J. Vazquez, Niclas Kupper, Misha Yagudin, Laurence Aitchison
Date: 2024-07-17 00:00:00

Evaluating modern ML models is hard. The strong incentive for researchers and companies to report a state-of-the-art result on some metric often leads to questionable research practices (QRPs): bad practices which fall short of outright research fraud. We describe 44 such practices which can undermine reported results, giving examples where possible. Our list emphasises the evaluation of large language models (LLMs) on public benchmarks. We also discuss "irreproducible research practices", i.e. decisions that make it difficult or impossible for other researchers to reproduce, build on or audit previous research.
Generalized Coverage for More Robust Low-Budget Active Learning
Authors: Wonho Bae, Junhyug Noh, Danica J. Sutherland
Date: 2024-07-16 00:00:00
Tasks: Active Learning, image-classification, Image Classification

The ProbCover method of Yehuda et al. is a well-motivated algorithm for active learning in low-budget regimes, which attempts to "cover" the data distribution with balls of a given radius at selected data points. We demonstrate, however, that the performance of this algorithm is extremely sensitive to the choice of this radius hyper-parameter, and that tuning it is quite difficult, with the original heuristic frequently failing. We thus introduce (and theoretically motivate) a generalized notion of "coverage," including ProbCover's objective as a special case, but also allowing smoother notions that are far more robust to hyper-parameter choice. We propose an efficient greedy method to optimize this coverage, generalizing ProbCover's algorithm; due to its close connection to kernel herding, we call it "MaxHerding." The objective can also be optimized non-greedily through a variant of $k$-medoids, clarifying the relationship to other low-budget active learning methods. In comprehensive experiments, MaxHerding surpasses existing active learning methods across multiple low-budget image classification benchmarks, and does so with less computational cost than most competitive methods.
On the Calibration of Epistemic Uncertainty: Principles, Paradoxes and Conflictual Loss
Authors: Mohammed Fellaji, Frédéric Pennerath, Brieuc Conan-Guez, Miguel Couceiro
Date: 2024-07-16 00:00:00
Tasks: Classification

The calibration of predictive distributions has been widely studied in deep learning, but the same cannot be said about the more specific epistemic uncertainty as produced by Deep Ensembles, Bayesian Deep Networks, or Evidential Deep Networks. Although measurable, this form of uncertainty is difficult to calibrate on an objective basis as it depends on the prior for which a variety of choices exist. Nevertheless, epistemic uncertainty must in all cases satisfy two formal requirements: first, it must decrease when the training dataset gets larger and, second, it must increase when the model expressiveness grows. Despite these expectations, our experimental study shows that on several reference datasets and models, measures of epistemic uncertainty violate these requirements, sometimes presenting trends completely opposite to those expected. These paradoxes between expectation and reality raise the question of the true utility of epistemic uncertainty as estimated by these models. A formal argument suggests that this disagreement is due to a poor approximation of the posterior distribution rather than to a flaw in the measure itself. Based on this observation, we propose a regularization function for deep ensembles, called conflictual loss in line with the above requirements. We emphasize its strengths by showing experimentally that it restores both requirements of epistemic uncertainty, without sacrificing either the performance or the calibration of the deep ensembles.
Are Linear Regression Models White Box and Interpretable?
Authors: Ahmed M Salih, Yuhe Wang
Date: 2024-07-16 00:00:00
Tasks: Explainable artificial intelligence, Explainable Artificial Intelligence (XAI), Fairness, regression

Explainable artificial intelligence (XAI) is a set of tools and algorithms that applied or embedded to machine learning models to understand and interpret the models. They are recommended especially for complex or advanced models including deep neural network because they are not interpretable from human point of view. On the other hand, simple models including linear regression are easy to implement, has less computational complexity and easy to visualize the output. The common notion in the literature that simple models including linear regression are considered as "white box" because they are more interpretable and easier to understand. This is based on the idea that linear regression models have several favorable outcomes including the effect of the features in the model and whether they affect positively or negatively toward model output. Moreover, uncertainty of the model can be measured or estimated using the confidence interval. However, we argue that this perception is not accurate and linear regression models are not easy to interpret neither easy to understand considering common XAI metrics and possible challenges might face. This includes linearity, local explanation, multicollinearity, covariates, normalization, uncertainty, features contribution and fairness. Consequently, we recommend the so-called simple models should be treated equally to complex models when it comes to explainability and interpretability.
A Scalable Real-Time Data Assimilation Framework for Predicting Turbulent Atmosphere Dynamics
Authors: Junqi Yin, Siming Liang, Siyan Liu, Feng Bao, Hristo G. Chipilski, Dan Lu, Guannan Zhang
Date: 2024-07-16 00:00:00
Tasks: Weather Forecasting

The weather and climate domains are undergoing a significant transformation thanks to advances in AI-based foundation models such as FourCastNet, GraphCast, ClimaX and Pangu-Weather. While these models show considerable potential, they are not ready yet for operational use in weather forecasting or climate prediction. This is due to the lack of a data assimilation method as part of their workflow to enable the assimilation of incoming Earth system observations in real time. This limitation affects their effectiveness in predicting complex atmospheric phenomena such as tropical cyclones and atmospheric rivers. To overcome these obstacles, we introduce a generic real-time data assimilation framework and demonstrate its end-to-end performance on the Frontier supercomputer. This framework comprises two primary modules: an ensemble score filter (EnSF), which significantly outperforms the state-of-the-art data assimilation method, namely, the Local Ensemble Transform Kalman Filter (LETKF); and a vision transformer-based surrogate capable of real-time adaptation through the integration of observational data. The ViT surrogate can represent either physics-based models or AI-based foundation models. We demonstrate both the strong and weak scaling of our framework up to 1024 GPUs on the Exascale supercomputer, Frontier. Our results not only illustrate the framework's exceptional scalability on high-performance computing systems, but also demonstrate the importance of supercomputers in real-time data assimilation for weather and climate predictions. Even though the proposed framework is tested only on a benchmark surface quasi-geostrophic (SQG) turbulence system, it has the potential to be combined with existing AI-based foundation models, making it suitable for future operational implementations.
Bellman Diffusion Models
Authors: Liam Schramm, Abdeslam Boularias
Date: 2024-07-16 00:00:00
Tasks: Imitation Learning, reinforcement-learning, Reinforcement Learning

Diffusion models have seen tremendous success as generative architectures. Recently, they have been shown to be effective at modelling policies for offline reinforcement learning and imitation learning. We explore using diffusion as a model class for the successor state measure (SSM) of a policy. We find that enforcing the Bellman flow constraints leads to a simple Bellman update on the diffusion step distribution.
A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction
Authors: Rıza Özçelik, Francesca Grisoni
Date: 2024-07-16 00:00:00
Tasks: Drug Discovery, Hyperparameter Optimization

Deep learning has significantly accelerated drug discovery, with 'chemical language' processing (CLP) emerging as a prominent approach. CLP learns from molecular string representations (e.g., Simplified Molecular Input Line Entry Systems [SMILES] and Self-Referencing Embedded Strings [SELFIES]) with methods akin to natural language processing. Despite their growing importance, training predictive CLP models is far from trivial, as it involves many 'bells and whistles'. Here, we analyze the key elements of CLP training, to provide guidelines for newcomers and experts alike. Our study spans three neural network architectures, two string representations, three embedding strategies, across ten bioactivity datasets, for both classification and regression purposes. This 'hitchhiker's guide' not only underscores the importance of certain methodological choices, but it also equips researchers with practical recommendations on ideal choices, e.g., in terms of neural network architectures, molecular representations, and hyperparameter optimization.
Molecular Topological Profile (MOLTOP) -- Simple and Strong Baseline for Molecular Graph Classification
Authors: Jakub Adamczyk, Wojciech Czech
Date: 2024-07-16 00:00:00
Tasks: Feature Engineering, Graph Classification

We revisit the effectiveness of topological descriptors for molecular graph classification and design a simple, yet strong baseline. We demonstrate that a simple approach to feature engineering - employing histogram aggregation of edge descriptors and one-hot encoding for atomic numbers and bond types - when combined with a Random Forest classifier, can establish a strong baseline for Graph Neural Networks (GNNs). The novel algorithm, Molecular Topological Profile (MOLTOP), integrates Edge Betweenness Centrality, Adjusted Rand Index and SCAN Structural Similarity score. This approach proves to be remarkably competitive when compared to modern GNNs, while also being simple, fast, low-variance and hyperparameter-free. Our approach is rigorously tested on MoleculeNet datasets using fair evaluation protocol provided by Open Graph Benchmark. We additionally show out-of-domain generation capabilities on peptide classification task from Long Range Graph Benchmark. The evaluations across eleven benchmark datasets reveal MOLTOP's strong discriminative capabilities, surpassing the $1$-WL test and even $3$-WL test for some classes of graphs. Our conclusion is that descriptor-based baselines, such as the one we propose, are still crucial for accurately assessing advancements in the GNN domain.
MEMO: Fine-grained Tensor Management For Ultra-long Context LLM Training
Authors: Pinxue Zhao, Hailin Zhang, Fangcheng Fu, Xiaonan Nie, Qibin Liu, Fang Yang, Yuanbo Peng, Dian Jiao, Shuaipeng Li, Jinbao Xue, Yangyu Tao, Bin Cui
Date: 2024-07-16 00:00:00
Tasks: CPU, GPU, Management

Nowadays, Large Language Models (LLMs) have been trained using extended context lengths to foster more creative applications. However, long context training poses great challenges considering the constraint of GPU memory. It not only leads to substantial activation memory consumption during training, but also incurs considerable memory fragmentation. To facilitate long context training, existing frameworks have adopted strategies such as recomputation and various forms of parallelisms. Nevertheless, these techniques rely on redundant computation or extensive communication, resulting in low Model FLOPS Utilization (MFU). In this paper, we propose MEMO, a novel LLM training framework designed for fine-grained activation memory management. Given the quadratic scaling of computation and linear scaling of memory with sequence lengths when using FlashAttention, we offload memory-consuming activations to CPU memory after each layer's forward pass and fetch them during the backward pass. To maximize the swapping of activations without hindering computation, and to avoid exhausting limited CPU memory, we implement a token-wise activation recomputation and swapping mechanism. Furthermore, we tackle the memory fragmentation issue by employing a bi-level Mixed Integer Programming (MIP) approach, optimizing memory reuse across transformer layers. Empirical results demonstrate that MEMO achieves an average of 1.97x and 1.80x MFU compared to Megatron-LM and DeepSpeed, respectively. This improvement is attributed to MEMO's ability to minimize memory fragmentation, reduce recomputation and intensive communication, and circumvent the delays associated with the memory reorganization process due to fragmentation. By leveraging fine-grained activation memory management, MEMO facilitates efficient training of 7B LLM with 1 million sequence length on just 8 A800 GPUs, achieving an MFU of 52.30%.
A Benchmark for Fairness-Aware Graph Learning
Authors: Yushun Dong, Song Wang, Zhenyu Lei, Zaiyi Zheng, Jing Ma, Chen Chen, Jundong Li
Date: 2024-07-16 00:00:00
Tasks: Computational Efficiency, Fairness, Graph Learning

Fairness-aware graph learning has gained increasing attention in recent years. Nevertheless, there lacks a comprehensive benchmark to evaluate and compare different fairness-aware graph learning methods, which blocks practitioners from choosing appropriate ones for broader real-world applications. In this paper, we present an extensive benchmark on ten representative fairness-aware graph learning methods. Specifically, we design a systematic evaluation protocol and conduct experiments on seven real-world datasets to evaluate these methods from multiple perspectives, including group fairness, individual fairness, the balance between different fairness criteria, and computational efficiency. Our in-depth analysis reveals key insights into the strengths and limitations of existing methods. Additionally, we provide practical guidance for applying fairness-aware graph learning methods in applications. To the best of our knowledge, this work serves as an initial step towards comprehensively understanding representative fairness-aware graph learning methods to facilitate future advancements in this area.
Private prediction for large-scale synthetic text generation
Authors: Kareem Amin, Alex Bie, Weiwei Kong, Alexey Kurakin, Natalia Ponomareva, Umar Syed, Andreas Terzis, Sergei Vassilvitskii
Date: 2024-07-16 00:00:00
Tasks: In-Context Learning, Prediction, Text Generation

We present an approach for generating differentially private synthetic text using large language models (LLMs), via private prediction. In the private prediction framework, we only require the output synthetic data to satisfy differential privacy guarantees. This is in contrast to approaches that train a generative model on potentially sensitive user-supplied source data and seek to ensure the model itself is safe to release. We prompt a pretrained LLM with source data, but ensure that next-token predictions are made with differential privacy guarantees. Previous work in this paradigm reported generating a small number of examples (<10) at reasonable privacy levels, an amount of data that is useful only for downstream in-context learning or prompting. In contrast, we make changes that allow us to generate thousands of high-quality synthetic data points, greatly expanding the set of potential applications. Our improvements come from an improved privacy analysis and a better private selection mechanism, which makes use of the equivalence between the softmax layer for sampling tokens in LLMs and the exponential mechanism. Furthermore, we introduce a novel use of public predictions via the sparse vector technique, in which we do not pay privacy costs for tokens that are predictable without sensitive data; we find this to be particularly effective for structured data.