pwc-archive/papers-with-abstracts huggingface dataset:
Fairness-Aware Graph Neural Networks: A Survey
Authors: April Chen, Ryan A. Rossi, Namyong Park, Puja Trivedi, Yu Wang, Tong Yu, Sungchul Kim, Franck Dernoncourt, Nesreen K. Ahmed
Date: 2023-07-08 00:00:00
Tasks: Benchmarking, Fairness, Survey

Graph Neural Networks (GNNs) have become increasingly important due to their representational power and state-of-the-art predictive performance on many fundamental learning tasks. Despite this success, GNNs suffer from fairness issues that arise as a result of the underlying graph data and the fundamental aggregation mechanism that lies at the heart of the large class of GNN models. In this article, we examine and categorize fairness techniques for improving the fairness of GNNs. Previous work on fair GNN models and techniques are discussed in terms of whether they focus on improving fairness during a preprocessing step, during training, or in a post-processing phase. Furthermore, we discuss how such techniques can be used together whenever appropriate, and highlight the advantages and intuition as well. We also introduce an intuitive taxonomy for fairness evaluation metrics including graph-level fairness, neighborhood-level fairness, embedding-level fairness, and prediction-level fairness metrics. In addition, graph datasets that are useful for benchmarking the fairness of GNN models are summarized succinctly. Finally, we highlight key open problems and challenges that remain to be addressed.
Fast Empirical Scenarios
Authors: Michael Multerer, Paul Schneider, Rohan Sen
Date: 2023-07-08 00:00:00
Tasks: Benchmarking, Decision Making, Decision Making Under Uncertainty, Numerical Integration, Portfolio Optimization

We seek to extract a small number of representative scenarios from large panel data that are consistent with sample moments. Among two novel algorithms, the first identifies scenarios that have not been observed before, and comes with a scenario-based representation of covariance matrices. The second proposal selects important data points from states of the world that have already realized, and are consistent with higher-order sample moment information. Both algorithms are efficient to compute and lend themselves to consistent scenario-based modeling and multi-dimensional numerical integration that can be used for interpretable decision-making under uncertainty. Extensive numerical benchmarking studies and an application in portfolio optimization favor the proposed algorithms.
Training Physics-Informed Neural Networks via Multi-Task Optimization for Traffic Density Prediction
Authors: Bo wang, A. K. Qin, Sajjad Shafiei, Hussein Dia, Adriana-Simona Mihaita, Hanna Grzybowska
Date: 2023-07-08 00:00:00

Physics-informed neural networks (PINNs) are a newly emerging research frontier in machine learning, which incorporate certain physical laws that govern a given data set, e.g., those described by partial differential equations (PDEs), into the training of the neural network (NN) based on such a data set. In PINNs, the NN acts as the solution approximator for the PDE while the PDE acts as the prior knowledge to guide the NN training, leading to the desired generalization performance of the NN when facing the limited availability of training data. However, training PINNs is a non-trivial task largely due to the complexity of the loss composed of both NN and physical law parts. In this work, we propose a new PINN training framework based on the multi-task optimization (MTO) paradigm. Under this framework, multiple auxiliary tasks are created and solved together with the given (main) task, where the useful knowledge from solving one task is transferred in an adaptive mode to assist in solving some other tasks, aiming to uplift the performance of solving the main task. We implement the proposed framework and apply it to train the PINN for addressing the traffic density prediction problem. Experimental results demonstrate that our proposed training framework leads to significant performance improvement in comparison to the traditional way of training the PINN.
Comparing Multiclass Classification Algorithms for Financial Distress Prediction
Authors: Noopur Zambare, Ravindranath Sawane
Date: 2023-07-08 00:00:00
Tasks: Classification, Management, Prediction

In this study, we explore how to improve the functionality of multiclass classification algorithms. We used a benchmark dataset from Kaggle to create a framework. They have been used in a number of fields, including image recognition, natural language processing, and bioinformatics. This study is focused on the prediction of financial distress in companies in addition to the wider application in multiclass classification. Identifying businesses that are likely to experience financial distress is a crucial task in the fields of finance and risk management. Whenever a business experiences serious challenges keeping its operations going and meeting its financial responsibilities, it is said to be in financial distress. It commonly happens when a company has a sharp and sustained recession in profitability, cash flow issues, or an unsustainable level of debt.
Feature selection simultaneously preserving both class and cluster structures
Authors: Suchismita Das, Nikhil R. Pal
Date: 2023-07-08 00:00:00
Tasks: Classification, Clustering, feature selection

When a data set has significant differences in its class and cluster structure, selecting features aiming only at the discrimination of classes would lead to poor clustering performance, and similarly, feature selection aiming only at preserving cluster structures would lead to poor classification performance. To the best of our knowledge, a feature selection method that simultaneously considers class discrimination and cluster structure preservation is not available in the literature. In this paper, we have tried to bridge this gap by proposing a neural network-based feature selection method that focuses both on class discrimination and structure preservation in an integrated manner. In addition to assessing typical classification problems, we have investigated its effectiveness on band selection in hyperspectral images. Based on the results of the experiments, we may claim that the proposed feature/band selection can select a subset of features that is good for both classification and clustering.
Active Learning in Physics: From 101, to Progress, and Perspective
Authors: Yongcheng Ding, José D. Martín-Guerrero, Yolanda Vives-Gilabert, Xi Chen
Date: 2023-07-08 00:00:00
Tasks: Active Learning

Active Learning (AL) is a family of machine learning (ML) algorithms that predates the current era of artificial intelligence. Unlike traditional approaches that require labeled samples for training, AL iteratively selects unlabeled samples to be annotated by an expert. This protocol aims to prioritize the most informative samples, leading to improved model performance compared to training with all labeled samples. In recent years, AL has gained increasing attention, particularly in the field of physics. This paper presents a comprehensive and accessible introduction to the theory of AL reviewing the latest advancements across various domains. Additionally, we explore the potential integration of AL with quantum ML, envisioning a synergistic fusion of these two fields rather than viewing AL as a mere extension of classical ML into the quantum realm.
On Regularization and Inference with Label Constraints
Authors: Kaifu Wang, Hangfeng He, Tin D. Nguyen, Piyush Kumar, Dan Roth
Date: 2023-07-08 00:00:00
Tasks: Structured Prediction

Prior knowledge and symbolic rules in machine learning are often expressed in the form of label constraints, especially in structured prediction problems. In this work, we compare two common strategies for encoding label constraints in a machine learning pipeline, regularization with constraints and constrained inference, by quantifying their impact on model performance. For regularization, we show that it narrows the generalization gap by precluding models that are inconsistent with the constraints. However, its preference for small violations introduces a bias toward a suboptimal model. For constrained inference, we show that it reduces the population risk by correcting a model's violation, and hence turns the violation into an advantage. Given these differences, we further explore the use of two approaches together and propose conditions for constrained inference to compensate for the bias introduced by regularization, aiming to improve both the model complexity and optimal risk.
Noisy Tensor Ring approximation for computing gradients of Variational Quantum Eigensolver for Combinatorial Optimization
Authors: Dheeraj Peddireddy, Utkarsh Priyam, Vaneet Aggarwal
Date: 2023-07-08 00:00:00
Tasks: Combinatorial Optimization

Variational Quantum algorithms, especially Quantum Approximate Optimization and Variational Quantum Eigensolver (VQE) have established their potential to provide computational advantage in the realm of combinatorial optimization. However, these algorithms suffer from classically intractable gradients limiting the scalability. This work addresses the scalability challenge for VQE by proposing a classical gradient computation method which utilizes the parameter shift rule but computes the expected values from the circuits using a tensor ring approximation. The parametrized gates from the circuit transform the tensor ring by contracting the matrix along the free edges of the tensor ring. While the single qubit gates do not alter the ring structure, the state transformations from the two qubit rotations are evaluated by truncating the singular values thereby preserving the structure of the tensor ring and reducing the computational complexity. This variation of the Matrix product state approximation grows linearly in number of qubits and the number of two qubit gates as opposed to the exponential growth in the classical simulations, allowing for a faster evaluation of the gradients on classical simulators.
Memory-Immersed Collaborative Digitization for Area-Efficient Compute-in-Memory Deep Learning
Authors: Shamma Nasrin, Maeesha Binte Hashem, Nastaran Darabi, Benjamin Parpillon, Farah Fahim, Wilfred Gomes, Amit Ranjan Trivedi
Date: 2023-07-07 00:00:00

This work discusses memory-immersed collaborative digitization among compute-in-memory (CiM) arrays to minimize the area overheads of a conventional analog-to-digital converter (ADC) for deep learning inference. Thereby, using the proposed scheme, significantly more CiM arrays can be accommodated within limited footprint designs to improve parallelism and minimize external memory accesses. Under the digitization scheme, CiM arrays exploit their parasitic bit lines to form a within-memory capacitive digital-to-analog converter (DAC) that facilitates area-efficient successive approximation (SA) digitization. CiM arrays collaborate where a proximal array digitizes the analog-domain product-sums when an array computes the scalar product of input and weights. We discuss various networking configurations among CiM arrays where Flash, SA, and their hybrid digitization steps can be efficiently implemented using the proposed memory-immersed scheme. The results are demonstrated using a 65 nm CMOS test chip. Compared to a 40 nm-node 5-bit SAR ADC, our 65 nm design requires $\sim$25$\times$ less area and $\sim$1.4$\times$ less energy by leveraging in-memory computing structures. Compared to a 40 nm-node 5-bit Flash ADC, our design requires $\sim$51$\times$ less area and $\sim$13$\times$ less energy.
inTformer: A Time-Embedded Attention-Based Transformer for Crash Likelihood Prediction at Intersections Using Connected Vehicle Data
Authors: B M Tazbiul Hassan Anik, Zubayer Islam, Mohamed Abdel-Aty
Date: 2023-07-07 00:00:00
Tasks: Deep Learning

The real-time crash likelihood prediction model is an essential component of the proactive traffic safety management system. Over the years, numerous studies have attempted to construct a crash likelihood prediction model in order to enhance traffic safety, but mostly on freeways. In the majority of the existing studies, researchers have primarily employed a deep learning-based framework to identify crash potential. Lately, Transformer has emerged as a potential deep neural network that fundamentally operates through attention-based mechanisms. Transformer has several functional benefits over extant deep learning models such as LSTM, CNN, etc. Firstly, Transformer can readily handle long-term dependencies in a data sequence. Secondly, Transformers can parallelly process all elements in a data sequence during training. Finally, a Transformer does not have the vanishing gradient issue. Realizing the immense possibility of Transformers, this paper proposes inTersection-Transformer (inTformer), a time-embedded attention-based Transformer model that can effectively predict intersection crash likelihood in real-time. The proposed model was evaluated using connected vehicle data extracted from Signal Analytics Platform. Acknowledging the complex traffic operation mechanism at intersection, this study developed zone-specific models by dividing the intersection region into two distinct zones: within-intersection and approach zone. The best inTformer models in 'within-intersection,' and 'approach' zone achieved a sensitivity of 73%, and 70%, respectively. The zone-level models were also compared to earlier studies on crash likelihood prediction at intersections and with several established deep learning models trained on the same connected vehicle dataset.
A Combinatorial Characterization of Supervised Online Learnability
Authors: Vinod Raman, Unique Subedi, Ambuj Tewari
Date: 2023-07-07 00:00:00
Tasks: Learning Theory, regression

We study the online learnability of hypothesis classes with respect to arbitrary, but bounded loss functions. No characterization of online learnability is known at this level of generality. We give a new scale-sensitive combinatorial dimension, named the sequential minimax dimension, and show that it gives a tight quantitative characterization of online learnability. In addition, we show that the sequential minimax dimension subsumes most existing combinatorial dimensions in online learning theory.
Controlling Chaotic Maps using Next-Generation Reservoir Computing
Authors: Robert M. Kent, Wendson A. S. Barbosa, Daniel J. Gauthier
Date: 2023-07-07 00:00:00

In this work, we combine nonlinear system control techniques with next-generation reservoir computing, a best-in-class machine learning approach for predicting the behavior of dynamical systems. We demonstrate the performance of the controller in a series of control tasks for the chaotic H\'enon map, including controlling the system between unstable fixed-points, stabilizing the system to higher order periodic orbits, and to an arbitrary desired state. We show that our controller succeeds in these tasks, requires only 10 data points for training, can control the system to a desired trajectory in a single iteration, and is robust to noise and modeling error.
Formulation Graphs for Mapping Structure-Composition of Battery Electrolytes to Device Performance
Authors: Vidushi Sharma, Maxwell Giammona, Dmitry Zubarev, Andy Tek, Khanh Nugyuen, Linda Sundberg, Daniele Congiu, Young-Hye La
Date: 2023-07-07 00:00:00
Tasks: Transfer Learning

Advanced computational methods are being actively sought for addressing the challenges associated with discovery and development of new combinatorial material such as formulations. A widely adopted approach involves domain informed high-throughput screening of individual components that can be combined into a formulation. This manages to accelerate the discovery of new compounds for a target application but still leave the process of identifying the right 'formulation' from the shortlisted chemical space largely a laboratory experiment-driven process. We report a deep learning model, Formulation Graph Convolution Network (F-GCN), that can map structure-composition relationship of the individual components to the property of liquid formulation as whole. Multiple GCNs are assembled in parallel that featurize formulation constituents domain-intuitively on the fly. The resulting molecular descriptors are scaled based on respective constituent's molar percentage in the formulation, followed by formalizing into a combined descriptor that represents a complete formulation to an external learning architecture. The use case of proposed formulation learning model is demonstrated for battery electrolytes by training and testing it on two exemplary datasets representing electrolyte formulations vs battery performance -- one dataset is sourced from literature about Li/Cu half-cells, while the other is obtained by lab-experiments related to lithium-iodide full-cell chemistry. The model is shown to predict the performance metrics like Coulombic Efficiency (CE) and specific capacity of new electrolyte formulations with lowest reported errors. The best performing F-GCN model uses molecular descriptors derived from molecular graphs that are informed with HOMO-LUMO and electric moment properties of the molecules using a knowledge transfer technique.
A Theoretical Perspective on Subnetwork Contributions to Adversarial Robustness
Authors: Jovon Craig, Josh Andle, Theodore S. Nowak, Salimeh Yasaei Sekeh
Date: 2023-07-07 00:00:00
Tasks: Adversarial Robustness

The robustness of deep neural networks (DNNs) against adversarial attacks has been studied extensively in hopes of both better understanding how deep learning models converge and in order to ensure the security of these models in safety-critical applications. Adversarial training is one approach to strengthening DNNs against adversarial attacks, and has been shown to offer a means for doing so at the cost of applying computationally expensive training methods to the entire model. To better understand these attacks and facilitate more efficient adversarial training, in this paper we develop a novel theoretical framework that investigates how the adversarial robustness of a subnetwork contributes to the robustness of the entire network. To do so we first introduce the concept of semirobustness, which is a measure of the adversarial robustness of a subnetwork. Building on this concept, we then provide a theoretical analysis to show that if a subnetwork is semirobust and there is a sufficient dependency between it and each subsequent layer in the network, then the remaining layers are also guaranteed to be robust. We validate these findings empirically across multiple DNN architectures, datasets, and adversarial attacks. Experiments show the ability of a robust subnetwork to promote full-network robustness, and investigate the layer-wise dependencies required for this full-network robustness to be achieved.
Neural Abstraction-Based Controller Synthesis and Deployment
Authors: Rupak Majumdar, Mahmoud Salamati, Sadegh Soudjani
Date: 2023-07-07 00:00:00

Abstraction-based techniques are an attractive approach for synthesizing correct-by-construction controllers to satisfy high-level temporal requirements. A main bottleneck for successful application of these techniques is the memory requirement, both during controller synthesis and in controller deployment. We propose memory-efficient methods for mitigating the high memory demands of the abstraction-based techniques using neural network representations. To perform synthesis for reach-avoid specifications, we propose an on-the-fly algorithm that relies on compressed neural network representations of the forward and backward dynamics of the system. In contrast to usual applications of neural representations, our technique maintains soundness of the end-to-end process. To ensure this, we correct the output of the trained neural network such that the corrected output representations are sound with respect to the finite abstraction. For deployment, we provide a novel training algorithm to find a neural network representation of the synthesized controller and experimentally show that the controller can be correctly represented as a combination of a neural network and a look-up table that requires a substantially smaller memory. We demonstrate experimentally that our approach significantly reduces the memory requirements of abstraction-based methods. For the selected benchmarks, our approach reduces the memory requirements respectively for the synthesis and deployment by a factor of $1.31\times 10^5$ and $7.13\times 10^3$ on average, and up to $7.54\times 10^5$ and $3.18\times 10^4$. Although this reduction is at the cost of increased off-line computations to train the neural networks, all the steps of our approach are parallelizable and can be implemented on machines with higher number of processing units to reduce the required computational time.
Action-State Dependent Dynamic Model Selection
Authors: Francesco Cordoni, Alessio Sancetta
Date: 2023-07-07 00:00:00
Tasks: model, Model Selection

A model among many may only be best under certain states of the world. Switching from a model to another can also be costly. Finding a procedure to dynamically choose a model in these circumstances requires to solve a complex estimation procedure and a dynamic programming problem. A Reinforcement learning algorithm is used to approximate and estimate from the data the optimal solution to this dynamic programming problem. The algorithm is shown to consistently estimate the optimal policy that may choose different models based on a set of covariates. A typical example is the one of switching between different portfolio models under rebalancing costs, using macroeconomic information. Using a set of macroeconomic variables and price data, an empirical application to the aforementioned portfolio problem shows superior performance to choosing the best portfolio model with hindsight.
Solvent: A Framework for Protein Folding
Authors: Jaemyung Lee, Kyeongtak Han, JaeHoon Kim, Hasun Yu, Youhan Lee
Date: 2023-07-07 00:00:00
Tasks: object-detection, Object Detection, Protein Folding

Consistency and reliability are crucial for conducting AI research. Many famous research fields, such as object detection, have been compared and validated with solid benchmark frameworks. After AlphaFold2, the protein folding task has entered a new phase, and many methods are proposed based on the component of AlphaFold2. The importance of a unified research framework in protein folding contains implementations and benchmarks to consistently and fairly compare various approaches. To achieve this, we present Solvent, a protein folding framework that supports significant components of state-of-the-art models in the manner of an off-the-shelf interface Solvent contains different models implemented in a unified codebase and supports training and evaluation for defined models on the same dataset. We benchmark well-known algorithms and their components and provide experiments that give helpful insights into the protein structure modeling field. We hope that Solvent will increase the reliability and consistency of proposed models and give efficiency in both speed and costs, resulting in acceleration on protein folding modeling research. The code is available at https://github.com/kakaobrain/solvent, and the project will continue to be developed.
FITS: Modeling Time Series with $10k$ Parameters
Authors: Zhijian Xu, Ailing Zeng, Qiang Xu
Date: 2023-07-06 00:00:00
Tasks: Anomaly Detection, Time Series, Time Series Analysis, Time Series Forecasting

In this paper, we introduce FITS, a lightweight yet powerful model for time series analysis. Unlike existing models that directly process raw time-domain data, FITS operates on the principle that time series can be manipulated through interpolation in the complex frequency domain. By discarding high-frequency components with negligible impact on time series data, FITS achieves performance comparable to state-of-the-art models for time series forecasting and anomaly detection tasks, while having a remarkably compact size of only approximately $10k$ parameters. Such a lightweight model can be easily trained and deployed in edge devices, creating opportunities for various applications. The code is available in: \url{https://github.com/VEWOXIC/FITS}