pwc-archive/papers-with-abstracts huggingface dataset:
Koopman neural operator as a mesh-free solver of non-linear partial differential equations
Authors: Wei Xiong, Xiaomeng Huang, Ziyang Zhang, Ruixuan Deng, Pei Sun, Yang Tian
Date: 2023-01-24 00:00:00
Tasks: Precipitation Forecasting

The lacking of analytic solutions of diverse partial differential equations (PDEs) gives birth to a series of computational techniques for numerical solutions. Although numerous latest advances are accomplished in developing neural operators, a kind of neural-network-based PDE solver, these solvers become less accurate and explainable while learning long-term behaviors of non-linear PDE families. In this paper, we propose the Koopman neural operator (KNO), a new neural operator, to overcome these challenges. With the same objective of learning an infinite-dimensional mapping between Banach spaces that serves as the solution operator of the target PDE family, our approach differs from existing models by formulating a non-linear dynamic system of equation solution. By approximating the Koopman operator, an infinite-dimensional operator governing all possible observations of the dynamic system, to act on the flow mapping of the dynamic system, we can equivalently learn the solution of a non-linear PDE family by solving simple linear prediction problems. We validate the KNO in mesh-independent, long-term, and5zero-shot predictions on five representative PDEs (e.g., the Navier-Stokes equation and the Rayleigh-B{\'e}nard convection) and three real dynamic systems (e.g., global water vapor patterns and western boundary currents). In these experiments, the KNO exhibits notable advantages compared with previous state-of-the-art models, suggesting the potential of the KNO in supporting diverse science and engineering applications (e.g., PDE solving, turbulence modelling, and precipitation forecasting).
Solving the Discretised Boltzmann Transport Equations using Neural Networks: Applications in Neutron Transport
Authors: T. R. F. Phillips, C. E. Heaney, C. Boyang, A. G. Buchan, C. C. Pain
Date: 2023-01-24 00:00:00

In this paper we solve the Boltzmann transport equation using AI libraries. The reason why this is attractive is because it enables one to use the highly optimised software within AI libraries, enabling one to run on different computer architectures and enables one to tap into the vast quantity of community based software that has been developed for AI and ML applications e.g. mixed arithmetic precision or model parallelism. Here we take the first steps towards developing this approach for the Boltzmann transport equation and develop the necessary methods in order to do that effectively. This includes: 1) A space-angle multigrid solution method that can extract the level of parallelism necessary to run efficiently on GPUs or new AI computers. 2) A new Convolutional Finite Element Method (ConvFEM) that greatly simplifies the implementation of high order finite elements (quadratic to quintic, say). 3) A new non-linear Petrov-Galerkin method that introduces dissipation anisotropically.
Membership Inference of Diffusion Models
Authors: Hailong Hu, Jun Pang
Date: 2023-01-24 00:00:00

Recent years have witnessed the tremendous success of diffusion models in data synthesis. However, when diffusion models are applied to sensitive data, they also give rise to severe privacy concerns. In this paper, we systematically present the first study about membership inference attacks against diffusion models, which aims to infer whether a sample was used to train the model. Two attack methods are proposed, namely loss-based and likelihood-based attacks. Our attack methods are evaluated on several state-of-the-art diffusion models, over different datasets in relation to privacy-sensitive data. Extensive experimental evaluations show that our attacks can achieve remarkable performance. Furthermore, we exhaustively investigate various factors which can affect attack performance. Finally, we also evaluate the performance of our attack methods on diffusion models trained with differential privacy.
Learning To Dive In Branch And Bound
Date: 2023-01-24 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Combinatorial Optimization

Primal heuristics are important for solving mixed integer linear programs, because they find feasible solutions that facilitate branch and bound search. A prominent group of primal heuristics are diving heuristics. They iteratively modify and resolve linear programs to conduct a depth-first search from any node in the search tree. Existing divers rely on generic decision rules that fail to exploit structural commonality between similar problem instances that often arise in practice. Therefore, we propose L2Dive to learn specific diving heuristics with graph neural networks: We train generative models to predict variable assignments and leverage the duality of linear programs to make diving decisions based on the model's predictions. L2Dive is fully integrated into the open-source solver SCIP. We find that L2Dive outperforms standard divers to find better feasible solutions on a range of combinatorial optimization problems. For real-world applications from server load balancing and neural network verification, L2Dive improves the primal-dual integral by up to 7% (35%) on average over a tuned (default) solver baseline and reduces average solving time by 20% (29%).
Explainable Deep Reinforcement Learning: State of the Art and Challenges
Authors: George A. Vouros
Date: 2023-01-24 00:00:00
Tasks: Decision Making, Deep Reinforcement Learning, Fairness, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Interpretability, explainability and transparency are key issues to introducing Artificial Intelligence methods in many critical domains: This is important due to ethical concerns and trust issues strongly connected to reliability, robustness, auditability and fairness, and has important consequences towards keeping the human in the loop in high levels of automation, especially in critical cases for decision making, where both (human and the machine) play important roles. While the research community has given much attention to explainability of closed (or black) prediction boxes, there are tremendous needs for explainability of closed-box methods that support agents to act autonomously in the real world. Reinforcement learning methods, and especially their deep versions, are such closed-box methods. In this article we aim to provide a review of state of the art methods for explainable deep reinforcement learning methods, taking also into account the needs of human operators - i.e., of those that take the actual and critical decisions in solving real-world problems. We provide a formal specification of the deep reinforcement learning explainability problems, and we identify the necessary components of a general explainable reinforcement learning framework. Based on these, we provide a comprehensive review of state of the art methods, categorizing them in classes according to the paradigm they follow, the interpretable models they use, and the surface representation of explanations provided. The article concludes identifying open questions and important challenges.
Efficient learning of large sets of locally optimal classification rules
Authors: Van Quoc Phuong Huynh, Johannes Fürnkranz, Florian Beck
Date: 2023-01-24 00:00:00
Tasks: Classification

Conventional rule learning algorithms aim at finding a set of simple rules, where each rule covers as many examples as possible. In this paper, we argue that the rules found in this way may not be the optimal explanations for each of the examples they cover. Instead, we propose an efficient algorithm that aims at finding the best rule covering each training example in a greedy optimization consisting of one specialization and one generalization loop. These locally optimal rules are collected and then filtered for a final rule set, which is much larger than the sets learned by conventional rule learning algorithms. A new example is classified by selecting the best among the rules that cover this example. In our experiments on small to very large datasets, the approach's average classification accuracy is higher than that of state-of-the-art rule learning algorithms. Moreover, the algorithm is highly efficient and can inherently be processed in parallel without affecting the learned rule set and so the classification accuracy. We thus believe that it closes an important gap for large-scale classification rule induction.
Quadruple-star systems are not always nested triples: a machine learning approach to dynamical stability
Authors: Pavan Vynatheya, Rosemary A. Mardling, Adrian S. Hamers
Date: 2023-01-24 00:00:00

The dynamical stability of quadruple-star systems has traditionally been treated as a problem involving two `nested' triples which constitute a quadruple. In this novel study, we employed a machine learning algorithm, the multi-layer perceptron (MLP), to directly classify 2+2 and 3+1 quadruples based on their stability (or long-term boundedness). The training data sets for the classification, comprised of $5\times10^5$ quadruples each, were integrated using the highly accurate direct $N$-body code MSTAR. We also carried out a limited parameter space study of zero-inclination systems to directly compare quadruples to triples. We found that both our quadruple MLP models perform better than a `nested' triple MLP approach, which is especially significant for 3+1 quadruples. The classification accuracies for the 2+2 MLP and 3+1 MLP models are 94% and 93% respectively, while the scores for the `nested' triple approach are 88% and 66% respectively. This is a crucial implication for quadruple population synthesis studies. Our MLP models, which are very simple and almost instantaneous to implement, are available on GitHub, along with Python3 scripts to access them.
A two stages Deep Learning Architecture for Model Reduction of Parametric Time-Dependent Problems
Authors: Isabella Carla Gonnella, Martin W. Hess, Giovanni Stabile, Gianluigi Rozza
Date: 2023-01-24 00:00:00

Parametric time-dependent systems are of a crucial importance in modeling real phenomena, often characterized by non-linear behaviors too. Those solutions are typically difficult to generalize in a sufficiently wide parameter space while counting on limited computational resources available. As such, we present a general two-stages deep learning framework able to perform that generalization with low computational effort in time. It consists in a separated training of two pipe-lined predictive models. At first, a certain number of independent neural networks are trained with data-sets taken from different subsets of the parameter space. Successively, a second predictive model is specialized to properly combine the first-stage guesses and compute the right predictions. Promising results are obtained applying the framework to incompressible Navier-Stokes equations in a cavity (Rayleigh-Bernard cavity), obtaining a 97% reduction in the computational time comparing with its numerical resolution for a new value of the Grashof number.
Investigating Labeler Bias in Face Annotation for Machine Learning
Authors: Luke Haliburton, Sinksar Ghebremedhin, Robin Welsch, Albrecht Schmidt, Sven Mayer
Date: 2023-01-24 00:00:00
Tasks: Decision Making

In a world increasingly reliant on artificial intelligence, it is more important than ever to consider the ethical implications of artificial intelligence on humanity. One key under-explored challenge is labeler bias, which can create inherently biased datasets for training and subsequently lead to inaccurate or unfair decisions in healthcare, employment, education, and law enforcement. Hence, we conducted a study to investigate and measure the existence of labeler bias using images of people from different ethnicities and sexes in a labeling task. Our results show that participants possess stereotypes that influence their decision-making process and that labeler demographics impact assigned labels. We also discuss how labeler bias influences datasets and, subsequently, the models trained on them. Overall, a high degree of transparency must be maintained throughout the entire artificial intelligence training process to identify and correct biases in the data as early as possible.
Probabilistic Bilevel Coreset Selection
Authors: Xiao Zhou, Renjie Pi, Weizhong Zhang, Yong Lin, Tong Zhang
Date: 2023-01-24 00:00:00
Tasks: Bilevel Optimization, Continual Learning

The goal of coreset selection in supervised learning is to produce a weighted subset of data, so that training only on the subset achieves similar performance as training on the entire dataset. Existing methods achieved promising results in resource-constrained scenarios such as continual learning and streaming. However, most of the existing algorithms are limited to traditional machine learning models. A few algorithms that can handle large models adopt greedy search approaches due to the difficulty in solving the discrete subset selection problem, which is computationally costly when coreset becomes larger and often produces suboptimal results. In this work, for the first time we propose a continuous probabilistic bilevel formulation of coreset selection by learning a probablistic weight for each training sample. The overall objective is posed as a bilevel optimization problem, where 1) the inner loop samples coresets and train the model to convergence and 2) the outer loop updates the sample probability progressively according to the model's performance. Importantly, we develop an efficient solver to the bilevel optimization problem via unbiased policy gradient without trouble of implicit differentiation. We provide the convergence property of our training procedure and demonstrate the superiority of our algorithm against various coreset selection methods in various tasks, especially in more challenging label-noise and class-imbalance scenarios.
Context-specific kernel-based hidden Markov model for time series analysis
Authors: Carlos Puerto-Santana, Concha Bielza, Pedro Larrañaga, Gustav Eje Henter
Date: 2023-01-24 00:00:00
Tasks: Density Estimation, Time Series, Time Series Analysis

Traditional hidden Markov models have been a useful tool to understand and model stochastic dynamic data; in the case of non-Gaussian data, models such as mixture of Gaussian hidden Markov models can be used. However, these suffer from the computation of precision matrices and have a lot of unnecessary parameters. As a consequence, such models often perform better when it is assumed that all variables are independent, a hypothesis that may be unrealistic. Hidden Markov models based on kernel density estimation are also capable of modeling non-Gaussian data, but they assume independence between variables. In this article, we introduce a new hidden Markov model based on kernel density estimation, which is capable of capturing kernel dependencies using context-specific Bayesian networks. The proposed model is described, together with a learning algorithm based on the expectation-maximization algorithm. Additionally, the model is compared to related HMMs on synthetic and real data. From the results, the benefits in likelihood and classification accuracy from the proposed model are quantified and analyzed.
A predictive physics-aware hybrid reduced order model for reacting flows
Authors: Adrián Corrochano, Rodolfo S. M. Freitas, Alessandro Parente, Soledad Le Clainche
Date: 2023-01-24 00:00:00
Tasks: Dimensionality Reduction, Transfer Learning

In this work, a new hybrid predictive Reduced Order Model (ROM) is proposed to solve reacting flow problems. This algorithm is based on a dimensionality reduction using Proper Orthogonal Decomposition (POD) combined with deep learning architectures. The number of degrees of freedom is reduced from thousands of temporal points to a few POD modes with their corresponding temporal coefficients. Two different deep learning architectures have been tested to predict the temporal coefficients, based on recursive (RNN) and convolutional (CNN) neural networks. From each architecture, different models have been created to understand the behavior of each parameter of the neural network. Results show that these architectures are able to predict the temporal coefficients of the POD modes, as well as the whole snapshots. The RNN shows lower prediction error for all the variables analyzed. The model was also found capable of predicting more complex simulations showing transfer learning capabilities.
Neighborhood Homophily-based Graph Convolutional Network
Authors: Shengbo Gong, Jiajun Zhou, Chenxuan Xie, Qi Xuan
Date: 2023-01-24 00:00:00
Tasks: Node Classification

Graph neural networks (GNNs) have been proved powerful in graph-oriented tasks. However, many real-world graphs are heterophilous, challenging the homophily assumption of classical GNNs. To solve the universality problem, many studies deepen networks or concatenate intermediate representations, which does not inherently change neighbor aggregation and introduces noise. Recent studies propose new metrics to characterize the homophily, but rarely consider the correlation of the proposed metrics and models. In this paper, we first design a new metric, Neighborhood Homophily (\textit{NH}), to measure the label complexity or purity in node neighborhoods. Furthermore, we incorporate the metric into the classical graph convolutional network (GCN) architecture and propose \textbf{N}eighborhood \textbf{H}omophily-based \textbf{G}raph \textbf{C}onvolutional \textbf{N}etwork (\textbf{NHGCN}). In this framework, neighbors are grouped by estimated \textit{NH} values and aggregated from different channels, and the resulting node predictions are then used in turn to estimate and update \textit{NH} values. The two processes of metric estimation and model inference are alternately optimized to achieve better node classification. NHGCN achieves top overall performance on both homophilous and heterophilous benchmarks, with an improvement of up to 7.4\% compared to the current SOTA methods.
Gossiped and Quantized Online Multi-Kernel Learning
Authors: Tomas Ortega, Hamid Jafarkhani
Date: 2023-01-24 00:00:00

In instances of online kernel learning where little prior information is available and centralized learning is unfeasible, past research has shown that distributed and online multi-kernel learning provides sub-linear regret as long as every pair of nodes in the network can communicate (i.e., the communications network is a complete graph). In addition, to manage the communication load, which is often a performance bottleneck, communications between nodes can be quantized. This letter expands on these results to non-fully connected graphs, which is often the case in wireless sensor networks. To address this challenge, we propose a gossip algorithm and provide a proof that it achieves sub-linear regret. Experiments with real datasets confirm our findings.
Implementation of the Critical Wave Groups Method with Computational Fluid Dynamics and Neural Networks
Authors: Kevin M. Silva, Kevin J. Maki
Date: 2023-01-24 00:00:00

Accurate and efficient prediction of extreme ship responses continues to be a challenging problem in ship hydrodynamics. Probabilistic frameworks in conjunction with computationally efficient numerical hydrodynamic tools have been developed that allow researchers and designers to better understand extremes. However, the ability of these hydrodynamic tools to represent the physics quantitatively during extreme events is limited. Previous research successfully implemented the critical wave groups (CWG) probabilistic method with computational fluid dynamics (CFD). Although the CWG method allows for less simulation time than a Monte Carlo approach, the large quantity of simulations required is cost prohibitive. The objective of the present paper is to reduce the computational cost of implementing CWG with CFD, through the construction of long short-term memory (LSTM) neural networks. After training the models with a limited quantity of simulations, the models can provide a larger quantity of predictions to calculate the probability. The new framework is demonstrated with a 2-D midship section of the Office of Naval Research Tumblehome (ONRT) hull in Sea State 7 and beam seas at zero speed. The new framework is able to produce predictions that are representative of a purely CFD-driven CWG framework, with two orders of magnitude of computational cost savings.
Optimus-CC: Efficient Large NLP Model Training with 3D Parallelism Aware Communication Compression
Authors: Jaeyong Song, Jinkyu Yim, Jaewon Jung, Hongsun Jang, Hyung-Jin Kim, Youngsok Kim, Jinho Lee
Date: 2023-01-24 00:00:00
Tasks: GPU

In training of modern large natural language processing (NLP) models, it has become a common practice to split models using 3D parallelism to multiple GPUs. Such technique, however, suffers from a high overhead of inter-node communication. Compressing the communication is one way to mitigate the overhead by reducing the inter-node traffic volume; however, the existing compression techniques have critical limitations to be applied for NLP models with 3D parallelism in that 1) only the data parallelism traffic is targeted, and 2) the existing compression schemes already harm the model quality too much. In this paper, we present Optimus-CC, a fast and scalable distributed training framework for large NLP models with aggressive communication compression. Optimus-CC differs from existing communication compression frameworks in the following ways: First, we compress pipeline parallel (inter-stage) traffic. In specific, we compress the inter-stage backpropagation and the embedding synchronization in addition to the existing data-parallel traffic compression methods. Second, we propose techniques to avoid the model quality drop that comes from the compression. We further provide mathematical and empirical analyses to show that our techniques can successfully suppress the compression error. Lastly, we analyze the pipeline and opt to selectively compress those traffic lying on the critical path. This further helps reduce the compression error. We demonstrate our solution on a GPU cluster, and achieve superior speedup from the baseline state-of-the-art solutions for distributed training without sacrificing the model quality.
Model Agnostic Sample Reweighting for Out-of-Distribution Learning
Authors: Xiao Zhou, Yong Lin, Renjie Pi, Weizhong Zhang, Renzhe Xu, Peng Cui, Tong Zhang
Date: 2023-01-24 00:00:00

Distributionally robust optimization (DRO) and invariant risk minimization (IRM) are two popular methods proposed to improve out-of-distribution (OOD) generalization performance of machine learning models. While effective for small models, it has been observed that these methods can be vulnerable to overfitting with large overparameterized models. This work proposes a principled method, \textbf{M}odel \textbf{A}gnostic sam\textbf{PL}e r\textbf{E}weighting (\textbf{MAPLE}), to effectively address OOD problem, especially in overparameterized scenarios. Our key idea is to find an effective reweighting of the training samples so that the standard empirical risk minimization training of a large model on the weighted training data leads to superior OOD generalization performance. The overfitting issue is addressed by considering a bilevel formulation to search for the sample reweighting, in which the generalization complexity depends on the search space of sample weights instead of the model size. We present theoretical analysis in linear case to prove the insensitivity of MAPLE to model size, and empirically verify its superiority in surpassing state-of-the-art methods by a large margin. Code is available at \url{https://github.com/x-zho14/MAPLE}.