pwc-archive/papers-with-abstracts huggingface dataset:
On the Conditions for Domain Stability for Machine Learning: a Mathematical Approach
Authors: Gabriel Pedroza
Date: 2024-11-30 00:00:00

This work proposes a mathematical approach that (re)defines a property of Machine Learning models named stability and determines sufficient conditions to validate it. Machine Learning models are represented as functions, and the characteristics in scope depend upon the domain of the function, what allows us to adopt topological and metric spaces theory as a basis. Finally, this work provides some equivalences useful to prove and test stability in Machine Learning models. The results suggest that whenever stability is aligned with the notion of function smoothness, then the stability of Machine Learning models primarily depends upon certain topological, measurable properties of the classification sets within the ML model domain.
On autoregressive deep learning models for day-ahead wind power forecasting with irregular shutdowns due to redispatching
Authors: Stefan Meisenbacher, Silas Aaron Selzer, Mehdi Dado, Maximilian Beichter, Tim Martin, Markus Zdrallek, Peter Bretschneider, Veit Hagenmeyer, Ralf Mikut
Date: 2024-11-30 00:00:00

Renewable energies and their operation are becoming increasingly vital for the stability of electrical power grids since conventional power plants are progressively being displaced, and their contribution to redispatch interventions is thereby diminishing. In order to consider renewable energies like Wind Power (WP) for such interventions as a substitute, day-ahead forecasts are necessary to communicate their availability for redispatch planning. In this context, automated and scalable forecasting models are required for the deployment to thousands of locally-distributed onshore WP turbines. Furthermore, the irregular interventions into the WP generation capabilities due to redispatch shutdowns pose challenges in the design and operation of WP forecasting models. Since state-of-the-art forecasting methods consider past WP generation values alongside day-ahead weather forecasts, redispatch shutdowns may impact the forecast. Therefore, the present paper highlights these challenges and analyzes state-of-the-art forecasting methods on data sets with both regular and irregular shutdowns. Specifically, we compare the forecasting accuracy of three autoregressive Deep Learning (DL) methods to methods based on WP curve modeling. Interestingly, the latter achieve lower forecasting errors, have fewer requirements for data cleaning during modeling and operation while being computationally more efficient, suggesting their advantages in practical applications.
TAROT: Targeted Data Selection via Optimal Transport
Authors: Lan Feng, Fan Nie, Yuejiang Liu, Alexandre Alahi
Date: 2024-11-30 00:00:00
Tasks: motion prediction, Semantic Segmentation

We propose TAROT, a targeted data selection framework grounded in optimal transport theory. Previous targeted data selection methods primarily rely on influence-based greedy heuristics to enhance domain-specific performance. While effective on limited, unimodal data (i.e., data following a single pattern), these methods struggle as target data complexity increases. Specifically, in multimodal distributions, these heuristics fail to account for multiple inherent patterns, leading to suboptimal data selection. This work identifies two primary factors contributing to this limitation: (i) the disproportionate impact of dominant feature components in high-dimensional influence estimation, and (ii) the restrictive linear additive assumptions inherent in greedy selection strategies. To address these challenges, TAROT incorporates whitened feature distance to mitigate dominant feature bias, providing a more reliable measure of data influence. Building on this, TAROT uses whitened feature distance to quantify and minimize the optimal transport distance between the selected data and target domains. Notably, this minimization also facilitates the estimation of optimal selection ratios. We evaluate TAROT across multiple tasks, including semantic segmentation, motion prediction, and instruction tuning. Results consistently show that TAROT outperforms state-of-the-art methods, highlighting its versatility across various deep learning tasks. Code is available at https://github.com/vita-epfl/TAROT.
AutoPQ: Automating Quantile estimation from Point forecasts in the context of sustainability
Authors: Stefan Meisenbacher, Kaleb Phipps, Oskar Taubert, Marie Weiel, Markus Götz, Ralf Mikut, Veit Hagenmeyer
Date: 2024-11-30 00:00:00
Tasks: Uncertainty Quantification

Optimizing smart grid operations relies on critical decision-making informed by uncertainty quantification, making probabilistic forecasting a vital tool. Designing such forecasting models involves three key challenges: accurate and unbiased uncertainty quantification, workload reduction for data scientists during the design process, and limitation of the environmental impact of model training. In order to address these challenges, we introduce AutoPQ, a novel method designed to automate and optimize probabilistic forecasting for smart grid applications. AutoPQ enhances forecast uncertainty quantification by generating quantile forecasts from an existing point forecast by using a conditional Invertible Neural Network (cINN). AutoPQ also automates the selection of the underlying point forecasting method and the optimization of hyperparameters, ensuring that the best model and configuration is chosen for each application. For flexible adaptation to various performance needs and available computing power, AutoPQ comes with a default and an advanced configuration, making it suitable for a wide range of smart grid applications. Additionally, AutoPQ provides transparency regarding the electricity consumption required for performance improvements. We show that AutoPQ outperforms state-of-the-art probabilistic forecasting methods while effectively limiting computational effort and hence environmental impact. Additionally and in the context of sustainability, we quantify the electricity consumption required for performance improvements.
On Foundation Models for Dynamical Systems from Purely Synthetic Data
Authors: Martin Ziegler, Andres Felipe Posada-Moreno, Friedrich Solowjow, Sebastian Trimpe
Date: 2024-11-30 00:00:00

Foundation models have demonstrated remarkable generalization, data efficiency, and robustness properties across various domains. In this paper, we explore the feasibility of foundation models for applications in the control domain. The success of these models is enabled by large-scale pretaining on Internet-scale datasets. These are available in fields like natural language processing and computer vision, but do not exist for dynamical systems. We address this challenge by pretraining a transformer-based foundation model exclusively on synthetic data and propose to sample dynamics functions from a reproducing kernel Hilbert space. Our pretrained model generalizes for prediction tasks across different dynamical systems, which we validate in simulation and hardware experiments, including cart-pole and Furuta pendulum setups. Additionally, the model can be fine-tuned effectively to new systems to increase performance even further. Our results demonstrate the feasibility of foundation models for dynamical systems that outperform specialist models in terms of generalization, data efficiency, and robustness.
Toward Fair Graph Neural Networks Via Dual-Teacher Knowledge Distillation
Authors: Chengyu Li, Debo Cheng, Guixian Zhang, Yi Li, Shichao Zhang
Date: 2024-11-30 00:00:00
Tasks: Fairness, Graph Representation Learning, Knowledge Distillation, Representation Learning

Graph Neural Networks (GNNs) have demonstrated strong performance in graph representation learning across various real-world applications. However, they often produce biased predictions caused by sensitive attributes, such as religion or gender, an issue that has been largely overlooked in existing methods. Recently, numerous studies have focused on reducing biases in GNNs. However, these approaches often rely on training with partial data (e.g., using either node features or graph structure alone), which can enhance fairness but frequently compromises model utility due to the limited utilization of available graph information. To address this tradeoff, we propose an effective strategy to balance fairness and utility in knowledge distillation. Specifically, we introduce FairDTD, a novel Fair representation learning framework built on Dual-Teacher Distillation, leveraging a causal graph model to guide and optimize the design of the distillation process. Specifically, FairDTD employs two fairness-oriented teacher models: a feature teacher and a structure teacher, to facilitate dual distillation, with the student model learning fairness knowledge from the teachers while also leveraging full data to mitigate utility loss. To enhance information transfer, we incorporate graph-level distillation to provide an indirect supplement of graph information during training, as well as a node-specific temperature module to improve the comprehensive transfer of fair knowledge. Experiments on diverse benchmark datasets demonstrate that FairDTD achieves optimal fairness while preserving high model utility, showcasing its effectiveness in fair representation learning for GNNs.
Nonlinearity and Uncertainty Informed Moment-Matching Gaussian Mixture Splitting
Authors: Jackson Kulik, Keith A. LeGrand
Date: 2024-11-30 00:00:00
Tasks: Computational Efficiency

Many problems in navigation and tracking require increasingly accurate characterizations of the evolution of uncertainty in nonlinear systems. Nonlinear uncertainty propagation approaches based on Gaussian mixture density approximations offer distinct advantages over sampling based methods in their computational cost and continuous representation. State-of-the-art Gaussian mixture approaches are adaptive in that individual Gaussian mixands are selectively split into mixtures to yield better approximations of the true propagated distribution. Despite the importance of the splitting process to accuracy and computational efficiency, relatively little work has been devoted to mixand selection and splitting direction optimization. The first part of this work presents splitting methods that preserve the mean and covariance of the original distribution. Then, we present and compare a number of novel heuristics for selecting the splitting direction. The choice of splitting direction is informed by the initial uncertainty distribution, properties of the nonlinear function through which the original distribution is propagated, and a whitening based natural scaling method to avoid dependence of the splitting direction on the scaling of coordinates. We compare these novel heuristics to existing techniques in three distinct examples involving Cartesian to polar coordinate transformation, Keplerian orbital element propagation, and uncertainty propagation in the circular restricted three-body problem.
One Model for One Graph: A New Perspective for Pretraining with Cross-domain Graphs
Authors: Jingzhe Liu, Haitao Mao, Zhikai Chen, Wenqi Fan, Mingxuan Ju, Tong Zhao, Neil Shah, Jiliang Tang
Date: 2024-11-30 00:00:00
Tasks: Link Prediction, Node Classification

Graph Neural Networks (GNNs) have emerged as a powerful tool to capture intricate network patterns, achieving success across different domains. However, existing GNNs require careful domain-specific architecture designs and training from scratch on each dataset, leading to an expertise-intensive process with difficulty in generalizing across graphs from different domains. Therefore, it can be hard for practitioners to infer which GNN model can generalize well to graphs from their domains. To address this challenge, we propose a novel cross-domain pretraining framework, "one model for one graph," which overcomes the limitations of previous approaches that failed to use a single GNN to capture diverse graph patterns across domains with significant gaps. Specifically, we pretrain a bank of expert models, with each one corresponding to a specific dataset. When inferring to a new graph, gating functions choose a subset of experts to effectively integrate prior model knowledge while avoiding negative transfer. Extensive experiments consistently demonstrate the superiority of our proposed method on both link prediction and node classification tasks.
BOTS: Batch Bayesian Optimization of Extended Thompson Sampling for Severely Episode-Limited RL Settings
Authors: Karine Karine, Susan A. Murphy, Benjamin M. Marlin
Date: 2024-11-30 00:00:00
Tasks: Bayesian Optimization, Policy Gradient Methods, Reinforcement Learning (RL), Thompson Sampling

In settings where the application of reinforcement learning (RL) requires running real-world trials, including the optimization of adaptive health interventions, the number of episodes available for learning can be severely limited due to cost or time constraints. In this setting, the bias-variance trade-off of contextual bandit methods can be significantly better than that of more complex full RL methods. However, Thompson sampling bandits are limited to selecting actions based on distributions of immediate rewards. In this paper, we extend the linear Thompson sampling bandit to select actions based on a state-action utility function consisting of the Thompson sampler's estimate of the expected immediate reward combined with an action bias term. We use batch Bayesian optimization over episodes to learn the action bias terms with the goal of maximizing the expected return of the extended Thompson sampler. The proposed approach is able to learn optimal policies for a strictly broader class of Markov decision processes (MDPs) than standard Thompson sampling. Using an adaptive intervention simulation environment that captures key aspects of behavioral dynamics, we show that the proposed method can significantly out-perform standard Thompson sampling in terms of total return, while requiring significantly fewer episodes than standard value function and policy gradient methods.
Diffusion Model Guided Sampling with Pixel-Wise Aleatoric Uncertainty Estimation
Authors: Michele De Vita, Vasileios Belagiannis
Date: 2024-11-29 00:00:00
Tasks: Denoising

Despite the remarkable progress in generative modelling, current diffusion models lack a quantitative approach to assess image quality. To address this limitation, we propose to estimate the pixel-wise aleatoric uncertainty during the sampling phase of diffusion models and utilise the uncertainty to improve the sample generation quality. The uncertainty is computed as the variance of the denoising scores with a perturbation scheme that is specifically designed for diffusion models. We then show that the aleatoric uncertainty estimates are related to the second-order derivative of the diffusion noise distribution. We evaluate our uncertainty estimation algorithm and the uncertainty-guided sampling on the ImageNet and CIFAR-10 datasets. In our comparisons with the related work, we demonstrate promising results in filtering out low quality samples. Furthermore, we show that our guided approach leads to better sample generation in terms of FID scores.
Scaling of Stochastic Normalizing Flows in $\mathrm{SU}(3)$ lattice gauge theory
Authors: Andrea Bulgarelli, Elia Cellini, Alessandro Nada
Date: 2024-11-29 00:00:00

Non-equilibrium Markov Chain Monte Carlo (NE-MCMC) simulations provide a well-understood framework based on Jarzynski's equality to sample from a target probability distribution. By driving a base probability distribution out of equilibrium, observables are computed without the need to thermalize. If the base distribution is characterized by mild autocorrelations, this approach provides a way to mitigate critical slowing down. Out-of-equilibrium evolutions share the same framework of flow-based approaches and they can be naturally combined into a novel architecture called Stochastic Normalizing Flows (SNFs). In this work we present the first implementation of SNFs for $\mathrm{SU}(3)$ lattice gauge theory in 4 dimensions, defined by introducing gauge-equivariant layers between out-of-equilibrium Monte Carlo updates. The core of our analysis is focused on the promising scaling properties of this architecture with the degrees of freedom of the system, which are directly inherited from NE-MCMC. Finally, we discuss how systematic improvements of this approach can realistically lead to a general and yet efficient sampling strategy at fine lattice spacings for observables affected by long autocorrelation times.
Deep Neural Network-Based Prediction of B-Cell Epitopes for SARS-CoV and SARS-CoV-2: Enhancing Vaccine Design through Machine Learning
Authors: Xinyu Shi, Yixin Tao, Shih-Chi Lin
Date: 2024-11-28 00:00:00

The accurate prediction of B-cell epitopes is critical for guiding vaccine development against infectious diseases, including SARS and COVID-19. This study explores the use of a deep neural network (DNN) model to predict B-cell epitopes for SARS-CoVandSARS-CoV-2,leveraging a dataset that incorporates essential protein and peptide features. Traditional sequence-based methods often struggle with large, complex datasets, but deep learning offers promising improvements in predictive accuracy. Our model employs regularization techniques, such as dropout and early stopping, to enhance generalization, while also analyzing key features, including isoelectric point and aromaticity, that influence epitope recognition. Results indicate an overall accuracy of 82% in predicting COVID-19 negative and positive cases, with room for improvement in detecting positive samples. This research demonstrates the applicability of deep learning in epitope mapping, suggesting that such approaches can enhance the speed and precision of vaccine design for emerging pathogens. Future work could incorporate structural data and diverse viral strains to further refine prediction capabilities.
Steering Rectified Flow Models in the Vector Field for Controlled Image Generation
Authors: Maitreya Patel, Song Wen, Dimitris N. Metaxas, Yezhou Yang
Date: 2024-11-27 00:00:00
Tasks: Denoising, Image Generation, Navigate

Diffusion models (DMs) excel in photorealism, image editing, and solving inverse problems, aided by classifier-free guidance and image inversion techniques. However, rectified flow models (RFMs) remain underexplored for these tasks. Existing DM-based methods often require additional training, lack generalization to pretrained latent models, underperform, and demand significant computational resources due to extensive backpropagation through ODE solvers and inversion processes. In this work, we first develop a theoretical and empirical understanding of the vector field dynamics of RFMs in efficiently guiding the denoising trajectory. Our findings reveal that we can navigate the vector field in a deterministic and gradient-free manner. Utilizing this property, we propose FlowChef, which leverages the vector field to steer the denoising trajectory for controlled image generation tasks, facilitated by gradient skipping. FlowChef is a unified framework for controlled image generation that, for the first time, simultaneously addresses classifier guidance, linear inverse problems, and image editing without the need for extra training, inversion, or intensive backpropagation. Finally, we perform extensive evaluations and show that FlowChef significantly outperforms baselines in terms of performance, memory, and time requirements, achieving new state-of-the-art results. Project Page: \url{https://flowchef.github.io}.
Recurrent Stochastic Configuration Networks with Hybrid Regularization for Nonlinear Dynamics Modelling
Authors: Gang Dang, Dianhui Wang
Date: 2024-11-26 00:00:00
Tasks: L2 Regularization

Recurrent stochastic configuration networks (RSCNs) have shown great potential in modelling nonlinear dynamic systems with uncertainties. This paper presents an RSCN with hybrid regularization to enhance both the learning capacity and generalization performance of the network. Given a set of temporal data, the well-known least absolute shrinkage and selection operator (LASSO) is employed to identify the significant order variables. Subsequently, an improved RSCN with L2 regularization is introduced to approximate the residuals between the output of the target plant and the LASSO model. The output weights are updated in real-time through a projection algorithm, facilitating a rapid response to dynamic changes within the system. A theoretical analysis of the universal approximation property is provided, contributing to the understanding of the network's effectiveness in representing various complex nonlinear functions. Experimental results from a nonlinear system identification problem and two industrial predictive tasks demonstrate that the proposed method outperforms other models across all testing datasets.
Improving Sequential Recommender Systems with Online and In-store User Behavior
Authors: Luyi Ma, Aashika Padmanabhan, Anjana Ganesh, Shengwei Tang, Jiao Chen, Xiaohan Li, Lalitesh Morishetti, Kaushiki Nag, Malay Patel, Jason Cho, Sushant Kumar, Kannan Achan
Date: 2024-12-03 00:00:00
Tasks: Recommendation Systems

Online e-commerce platforms have been extending in-store shopping, which allows users to keep the canonical online browsing and checkout experience while exploring in-store shopping. However, the growing transition between online and in-store becomes a challenge to sequential recommender systems for future online interaction prediction due to the lack of holistic modeling of hybrid user behaviors (online and in-store). The challenges are twofold. First, combining online and in-store user behavior data into a single data schema and supporting multiple stages in the model life cycle (pre-training, training, inference, etc.) organically needs a new data pipeline design. Second, online recommender systems, which solely rely on online user behavior sequences, must be redesigned to support online and in-store user data as input under the sequential modeling setting. To overcome the first challenge, we propose a hybrid, omnichannel data pipeline to compile online and in-store user behavior data by caching information from diverse data sources. Later, we introduce a model-agnostic encoder module to the sequential recommender system to interpret the user in-store transaction and augment the modeling capacity for better online interaction prediction given the hybrid user behavior.
Improving feature interactions at Pinterest under industry constraints
Authors: Siddarth Malreddy, Matthew Lawhon, Usha Amrutha Nookala, Aditya Mantha, Dhruvil Deven Badani
Date: 2024-12-02 00:00:00
Tasks: GPU, Recommendation Systems

Adopting advances in recommendation systems is often challenging in industrial settings due to unique constraints. This paper aims to highlight these constraints through the lens of feature interactions. Feature interactions are critical for accurately predicting user behavior in recommendation systems and online advertising. Despite numerous novel techniques showing superior performance on benchmark datasets like Criteo, their direct application in industrial settings is hindered by constraints such as model latency, GPU memory limitations and model reproducibility. In this paper, we share our learnings from improving feature interactions in Pinterest's Homefeed ranking model under such constraints. We provide details about the specific challenges encountered, the strategies employed to address them, and the trade-offs made to balance performance with practical limitations. Additionally, we present a set of learning experiments that help guide the feature interaction architecture selection. We believe these insights will be useful for engineers who are interested in improving their model through better feature interaction learning.