pwc-archive/papers-with-abstracts huggingface dataset:
Simple Graph Condensation
Authors: Zhenbang Xiao, Yu Wang, Shunyu Liu, Huiqiong Wang, Mingli Song, Tongya Zheng
Date: 2024-03-22 00:00:00

The burdensome training costs on large-scale graphs have aroused significant interest in graph condensation, which involves tuning Graph Neural Networks (GNNs) on a small condensed graph for use on the large-scale original graph. Existing methods primarily focus on aligning key metrics between the condensed and original graphs, such as gradients, output distribution and trajectories of GNNs, yielding satisfactory performance on downstream tasks. However, these complex metrics necessitate intricate external parameters and can potentially disrupt the optimization process of the condensation graph, making the condensation process highly demanding and unstable. Motivated by the recent success of simplified models across various domains, we propose a simplified approach to metric alignment in graph condensation, aiming to reduce unnecessary complexity inherited from intricate metrics. We introduce the Simple Graph Condensation (SimGC) framework, which aligns the condensed graph with the original graph from the input layer to the prediction layer, guided by a pre-trained Simple Graph Convolution (SGC) model on the original graph. Importantly, SimGC eliminates external parameters and exclusively retains the target condensed graph during the condensation process. This straightforward yet effective strategy achieves a significant speedup of up to 10 times compared to existing graph condensation methods while performing on par with state-of-the-art baselines. Comprehensive experiments conducted on seven benchmark datasets demonstrate the effectiveness of SimGC in prediction accuracy, condensation time, and generalization capability. Our code is available at https://github.com/BangHonor/SimGC.
Adapprox: Adaptive Approximation in Adam Optimization via Randomized Low-Rank Matrices
Authors: Pengxiang Zhao, Ping Li, Yingjie Gu, Yi Zheng, Stephan Ludger Kölker, Zhefeng Wang, Xiaoming Yuan
Date: 2024-03-22 00:00:00

As deep learning models exponentially increase in size, optimizers such as Adam encounter significant memory consumption challenges due to the storage of first and second moment data. Current memory-efficient methods like Adafactor and CAME often compromise accuracy with their matrix factorization techniques. Addressing this, we introduce Adapprox, a novel approach that employs randomized low-rank matrix approximation for a more effective and accurate approximation of Adam's second moment. Adapprox features an adaptive rank selection mechanism, finely balancing accuracy and memory efficiency, and includes an optional cosine similarity guidance strategy to enhance stability and expedite convergence. In GPT-2 training and downstream tasks, Adapprox surpasses AdamW by achieving 34.5% to 49.9% and 33.8% to 49.9% memory savings for the 117M and 345M models, respectively, with the first moment enabled, and further increases these savings without the first moment. Besides, it enhances convergence speed and improves downstream task performance relative to its counterparts.
Magic for the Age of Quantized DNNs
Authors: Yoshihide Sawada, Ryuji Saiin, Kazuma Suetake
Date: 2024-03-22 00:00:00
Tasks: Model Compression, Quantization

Recently, the number of parameters in DNNs has explosively increased, as exemplified by LLMs (Large Language Models), making inference on small-scale computers more difficult. Model compression technology is, therefore, essential for integration into products. In this paper, we propose a method of quantization-aware training. We introduce a novel normalization (Layer-Batch Normalization) that is independent of the mini-batch size and does not require any additional computation cost during inference. Then, we quantize the weights by the scaled round-clip function with the weight standardization. We also quantize activation functions using the same function and apply surrogate gradients to train the model with both quantized weights and the quantized activation functions. We call this method Magic for the age of Quantised DNNs (MaQD). Experimental results show that our quantization method can be achieved with minimal accuracy degradation.
Empirical investigation of multi-source cross-validation in clinical ECG classification
Authors: Tuija Leinonen, David Wong, Antti Vasankari, Ali Wahab, Ramesh Nadarajah, Matti Kaisti, Antti Airola
Date: 2024-03-22 00:00:00
Tasks: ECG Classification

Traditionally, machine learning-based clinical prediction models have been trained and evaluated on patient data from a single source, such as a hospital. Cross-validation methods can be used to estimate the accuracy of such models on new patients originating from the same source, by repeated random splitting of the data. However, such estimates tend to be highly overoptimistic when compared to accuracy obtained from deploying models to sources not represented in the dataset, such as a new hospital. The increasing availability of multi-source medical datasets provides new opportunities for obtaining more comprehensive and realistic evaluations of expected accuracy through source-level cross-validation designs. In this study, we present a systematic empirical evaluation of standard K-fold cross-validation and leave-source-out cross-validation methods in a multi-source setting. We consider the task of electrocardiogram based cardiovascular disease classification, combining and harmonizing the openly available PhysioNet CinC Challenge 2021 and the Shandong Provincial Hospital datasets for our study. Our results show that K-fold cross-validation, both on single-source and multi-source data, systemically overestimates prediction performance when the end goal is to generalize to new sources. Leave-source-out cross-validation provides more reliable performance estimates, having close to zero bias though larger variability. The evaluation highlights the dangers of obtaining misleading cross-validation results on medical data and demonstrates how these issues can be mitigated when having access to multi-source data.
Insights into the Lottery Ticket Hypothesis and Iterative Magnitude Pruning
Authors: Tausifa Jan Saleem, Ramanjit Ahuja, Surendra Prasad, Brejesh lall
Date: 2024-03-22 00:00:00

Lottery ticket hypothesis for deep neural networks emphasizes the importance of initialization used to re-train the sparser networks obtained using the iterative magnitude pruning process. An explanation for why the specific initialization proposed by the lottery ticket hypothesis tends to work better in terms of generalization (and training) performance has been lacking. Moreover, the underlying principles in iterative magnitude pruning, like the pruning of smaller magnitude weights and the role of the iterative process, lack full understanding and explanation. In this work, we attempt to provide insights into these phenomena by empirically studying the volume/geometry and loss landscape characteristics of the solutions obtained at various stages of the iterative magnitude pruning process.
Robust Conformal Prediction under Distribution Shift via Physics-Informed Structural Causal Model
Authors: Rui Xu, Yue Sun, Chao Chen, Parv Venkitasubramaniam, Sihong Xie
Date: 2024-03-22 00:00:00
Tasks: Conformal Prediction, Decision Making

Uncertainty is critical to reliable decision-making with machine learning. Conformal prediction (CP) handles uncertainty by predicting a set on a test input, hoping the set to cover the true label with at least $(1-\alpha)$ confidence. This coverage can be guaranteed on test data even if the marginal distributions $P_X$ differ between calibration and test datasets. However, as it is common in practice, when the conditional distribution $P_{Y|X}$ is different on calibration and test data, the coverage is not guaranteed and it is essential to measure and minimize the coverage loss under distributional shift at \textit{all} possible confidence levels. To address these issues, we upper bound the coverage difference at all levels using the cumulative density functions of calibration and test conformal scores and Wasserstein distance. Inspired by the invariance of physics across data distributions, we propose a physics-informed structural causal model (PI-SCM) to reduce the upper bound. We validated that PI-SCM can improve coverage robustness along confidence level and test domain on a traffic speed prediction task and an epidemic spread task with multiple real-world datasets.
Grey-informed neural network for time-series forecasting
Authors: Wanli Xie, Ruibin Zhao, Zhenguo Xu, TingTing Liang
Date: 2024-03-22 00:00:00
Tasks: Time Series, Time Series Forecasting

Neural network models have shown outstanding performance and successful resolutions to complex problems in various fields. However, the majority of these models are viewed as black-box, requiring a significant amount of data for development. Consequently, in situations with limited data, constructing appropriate models becomes challenging due to the lack of transparency and scarcity of data. To tackle these challenges, this study suggests the implementation of a grey-informed neural network (GINN). The GINN ensures that the output of the neural network follows the differential equation model of the grey system, improving interpretability. Moreover, incorporating prior knowledge from grey system theory enables traditional neural networks to effectively handle small data samples. Our proposed model has been observed to uncover underlying patterns in the real world and produce reliable forecasts based on empirical data.
DP-Dueling: Learning from Preference Feedback without Compromising User Privacy
Authors: Aadirupa Saha, Hilal Asi
Date: 2024-03-22 00:00:00
Tasks: Active Learning

We consider the well-studied dueling bandit problem, where a learner aims to identify near-optimal actions using pairwise comparisons, under the constraint of differential privacy. We consider a general class of utility-based preference matrices for large (potentially unbounded) decision spaces and give the first differentially private dueling bandit algorithm for active learning with user preferences. Our proposed algorithms are computationally efficient with near-optimal performance, both in terms of the private and non-private regret bound. More precisely, we show that when the decision space is of finite size $K$, our proposed algorithm yields order optimal $O\Big(\sum_{i = 2}^K\log\frac{KT}{\Delta_i} + \frac{K}{\epsilon}\Big)$ regret bound for pure $\epsilon$-DP, where $\Delta_i$ denotes the suboptimality gap of the $i$-th arm. We also present a matching lower bound analysis which proves the optimality of our algorithms. Finally, we extend our results to any general decision space in $d$-dimensions with potentially infinite arms and design an $\epsilon$-DP algorithm with regret $\tilde{O} \left( \frac{d^6}{\kappa \epsilon } + \frac{ d\sqrt{T }}{\kappa} \right)$, providing privacy for free when $T \gg d$.
Broadening the Scope of Neural Network Potentials through Direct Inclusion of Additional Molecular Attributes
Authors: Guillem Simeon, Antonio Mirarchi, Raul P. Pelaez, Raimondas Galvelis, Gianni de Fabritiis
Date: 2024-03-22 00:00:00
Tasks: Benchmarking

Most state-of-the-art neural network potentials do not account for molecular attributes other than atomic numbers and positions, which limits its range of applicability by design. In this work, we demonstrate the importance of including additional electronic attributes in neural network potential representations with a minimal architectural change to TensorNet, a state-of-the-art equivariant model based on Cartesian rank-2 tensor representations. By performing experiments on both custom-made and public benchmarking datasets, we show that this modification resolves the input degeneracy issues stemming from the use of atomic numbers and positions alone, while enhancing the model's predictive accuracy across diverse chemical systems with different charge or spin states. This is accomplished without tailored strategies or the inclusion of physics-based energy terms, while maintaining efficiency and accuracy. These findings should furthermore encourage researchers to train and use models incorporating these additional representations.
GTAGCN: Generalized Topology Adaptive Graph Convolutional Networks
Authors: Sukhdeep Singh, Anuj Sharma, Vinod Kumar Chauhan
Date: 2024-03-22 00:00:00
Tasks: Graph Classification

Graph Neural Networks (GNN) have emerged as a popular and standard approach for learning from graph-structured data. The literature on GNN highlights the potential of this evolving research area and its widespread adoption in real-life applications. However, most of the approaches are either new in concept or derived from specific techniques. Therefore, the potential of more than one approach in hybrid form has not been studied extensively, which can be well utilized for sequenced data or static data together. We derive a hybrid approach based on two established techniques as generalized aggregation networks and topology adaptive graph convolution networks that solve our purpose to apply on both types of sequenced and static nature of data, effectively. The proposed method applies to both node and graph classification. Our empirical analysis reveals that the results are at par with literature results and better for handwritten strokes as sequenced data, where graph structures have not been explored.
Automated Feature Selection for Inverse Reinforcement Learning
Authors: Daulet Baimukashev, Gokhan Alcan, Ville Kyrki
Date: 2024-03-22 00:00:00
Tasks: feature selection, Imitation Learning, reinforcement-learning, Reinforcement Learning

Inverse reinforcement learning (IRL) is an imitation learning approach to learning reward functions from expert demonstrations. Its use avoids the difficult and tedious procedure of manual reward specification while retaining the generalization power of reinforcement learning. In IRL, the reward is usually represented as a linear combination of features. In continuous state spaces, the state variables alone are not sufficiently rich to be used as features, but which features are good is not known in general. To address this issue, we propose a method that employs polynomial basis functions to form a candidate set of features, which are shown to allow the matching of statistical moments of state distributions. Feature selection is then performed for the candidates by leveraging the correlation between trajectory probabilities and feature expectations. We demonstrate the approach's effectiveness by recovering reward functions that capture expert policies across non-linear control tasks of increasing complexity. Code, data, and videos are available at https://sites.google.com/view/feature4irl.
SIMAP: A simplicial-map layer for neural networks
Authors: Rocio Gonzalez-Diaz, Miguel A. Gutiérrez-Naranjo, Eduardo Paluzo-Hidalgo
Date: 2024-03-22 00:00:00
Tasks: Deep Learning

In this paper, we present SIMAP, a novel layer integrated into deep learning models, aimed at enhancing the interpretability of the output. The SIMAP layer is an enhanced version of Simplicial-Map Neural Networks (SMNNs), an explainable neural network based on support sets and simplicial maps (functions used in topology to transform shapes while preserving their structural connectivity). The novelty of the methodology proposed in this paper is two-fold: Firstly, SIMAP layers work in combination with other deep learning architectures as an interpretable layer substituting classic dense final layers. Secondly, unlike SMNNs, the support set is based on a fixed maximal simplex, the barycentric subdivision being efficiently computed with a matrix-based multiplication algorithm.
Improved Long Short-Term Memory-based Wastewater Treatment Simulators for Deep Reinforcement Learning
Authors: Esmaeel Mohammadi, Daniel Ortiz-Arroyo, Mikkel Stokholm-Bjerregaard, Aviaja Anna Hansen, Petar Durdevic
Date: 2024-03-22 00:00:00
Tasks: Deep Reinforcement Learning, Dynamic Time Warping

Even though Deep Reinforcement Learning (DRL) showed outstanding results in the fields of Robotics and Games, it is still challenging to implement it in the optimization of industrial processes like wastewater treatment. One of the challenges is the lack of a simulation environment that will represent the actual plant as accurately as possible to train DRL policies. Stochasticity and non-linearity of wastewater treatment data lead to unstable and incorrect predictions of models over long time horizons. One possible reason for the models' incorrect simulation behavior can be related to the issue of compounding error, which is the accumulation of errors throughout the simulation. The compounding error occurs because the model utilizes its predictions as inputs at each time step. The error between the actual data and the prediction accumulates as the simulation continues. We implemented two methods to improve the trained models for wastewater treatment data, which resulted in more accurate simulators: 1- Using the model's prediction data as input in the training step as a tool of correction, and 2- Change in the loss function to consider the long-term predicted shape (dynamics). The experimental results showed that implementing these methods can improve the behavior of simulators in terms of Dynamic Time Warping throughout a year up to 98% compared to the base model. These improvements demonstrate significant promise in creating simulators for biological processes that do not need pre-existing knowledge of the process but instead depend exclusively on time series data obtained from the system.
Active Learning for Regression based on Wasserstein distance and GroupSort Neural Networks
Authors: Benjamin Bobbia, Matthias Picard
Date: 2024-03-22 00:00:00
Tasks: Active Learning, regression

This paper addresses a new active learning strategy for regression problems. The presented Wasserstein active regression model is based on the principles of distribution-matching to measure the representativeness of the labeled dataset. The Wasserstein distance is computed using GroupSort Neural Networks. The use of such networks provides theoretical foundations giving a way to quantify errors with explicit bounds for their size and depth. This solution is combined with another uncertainty-based approach that is more outlier-tolerant to complete the query strategy. Finally, this method is compared with other classical and recent solutions. The study empirically shows the pertinence of such a representativity-uncertainty approach, which provides good estimation all along the query procedure. Moreover, the Wasserstein active regression often achieves more precise estimations and tends to improve accuracy faster than other models.
Quantification using Permutation-Invariant Networks based on Histograms
Authors: Olaya Pérez-Mon, Alejandro Moreo, Juan José del Coz, Pablo González
Date: 2024-03-22 00:00:00

Quantification, also known as class prevalence estimation, is the supervised learning task in which a model is trained to predict the prevalence of each class in a given bag of examples. This paper investigates the application of deep neural networks to tasks of quantification in scenarios where it is possible to apply a symmetric supervised approach that eliminates the need for classification as an intermediary step, directly addressing the quantification problem. Additionally, it discusses existing permutation-invariant layers designed for set processing and assesses their suitability for quantification. In light of our analysis, we propose HistNetQ, a novel neural architecture that relies on a permutation-invariant representation based on histograms that is specially suited for quantification problems. Our experiments carried out in the only quantification competition held to date, show that HistNetQ outperforms other deep neural architectures devised for set processing, as well as the state-of-the-art quantification methods. Furthermore, HistNetQ offers two significant advantages over traditional quantification methods: i) it does not require the labels of the training examples but only the prevalence values of a collection of training bags, making it applicable to new scenarios; and ii) it is able to optimize any custom quantification-oriented loss function.
On the Convergence of Adam under Non-uniform Smoothness: Separability from SGDM and Beyond
Authors: Bohan Wang, Huishuai Zhang, Qi Meng, Ruoyu Sun, Zhi-Ming Ma, Wei Chen
Date: 2024-03-22 00:00:00

This paper aims to clearly distinguish between Stochastic Gradient Descent with Momentum (SGDM) and Adam in terms of their convergence rates. We demonstrate that Adam achieves a faster convergence compared to SGDM under the condition of non-uniformly bounded smoothness. Our findings reveal that: (1) in deterministic environments, Adam can attain the known lower bound for the convergence rate of deterministic first-order optimizers, whereas the convergence rate of Gradient Descent with Momentum (GDM) has higher order dependence on the initial function value; (2) in stochastic setting, Adam's convergence rate upper bound matches the lower bounds of stochastic first-order optimizers, considering both the initial function value and the final error, whereas there are instances where SGDM fails to converge with any learning rate. These insights distinctly differentiate Adam and SGDM regarding their convergence rates. Additionally, by introducing a novel stopping-time based technique, we further prove that if we consider the minimum gradient norm during iterations, the corresponding convergence rate can match the lower bounds across all problem hyperparameters. The technique can also help proving that Adam with a specific hyperparameter scheduler is parameter-agnostic, which hence can be of independent interest.
An In-Depth Analysis of Data Reduction Methods for Sustainable Deep Learning
Authors: Víctor Toscano-Durán, Javier Perera-Lago, Eduardo Paluzo-Hidalgo, Rocío Gonzalez-Diaz, Miguel Ángel Gutierrez-Naranjo, Matteo Rucco
Date: 2024-03-22 00:00:00
Tasks: object-detection, Object Detection

In recent years, Deep Learning has gained popularity for its ability to solve complex classification tasks, increasingly delivering better results thanks to the development of more accurate models, the availability of huge volumes of data and the improved computational capabilities of modern computers. However, these improvements in performance also bring efficiency problems, related to the storage of datasets and models, and to the waste of energy and time involved in both the training and inference processes. In this context, data reduction can help reduce energy consumption when training a deep learning model. In this paper, we present up to eight different methods to reduce the size of a tabular training dataset, and we develop a Python package to apply them. We also introduce a representativeness metric based on topology to measure how similar are the reduced datasets and the full training dataset. Additionally, we develop a methodology to apply these data reduction methods to image datasets for object detection tasks. Finally, we experimentally compare how these data reduction methods affect the representativeness of the reduced dataset, the energy consumption and the predictive performance of the model.