pwc-archive/papers-with-abstracts huggingface dataset:
Physics-informed radial basis network (PIRBN): A local approximating neural network for solving nonlinear PDEs
Authors: Jinshuai Bai, Gui-Rong Liu, Ashish Gupta, Laith Alzubaidi, Xi-Qiao Feng, Yuantong Gu
Date: 2023-04-13 00:00:00
Tasks: Gaussian Processes

Our recent intensive study has found that physics-informed neural networks (PINN) tend to be local approximators after training. This observation leads to this novel physics-informed radial basis network (PIRBN), which can maintain the local property throughout the entire training process. Compared to deep neural networks, a PIRBN comprises of only one hidden layer and a radial basis "activation" function. Under appropriate conditions, we demonstrated that the training of PIRBNs using gradient descendent methods can converge to Gaussian processes. Besides, we studied the training dynamics of PIRBN via the neural tangent kernel (NTK) theory. In addition, comprehensive investigations regarding the initialisation strategies of PIRBN were conducted. Based on numerical examples, PIRBN has been demonstrated to be more effective and efficient than PINN in solving PDEs with high-frequency features and ill-posed computational domains. Moreover, the existing PINN numerical techniques, such as adaptive learning, decomposition and different types of loss functions, are applicable to PIRBN. The programs that can regenerate all numerical results can be found at https://github.com/JinshuaiBai/PIRBN.
Situational-Aware Multi-Graph Convolutional Recurrent Network (SA-MGCRN) for Travel Demand Forecasting During Wildfires
Authors: Xiaojian Zhang, Xilei Zhao, Yiming Xu, Ruggiero Lovreglio, Daniel Nilsson
Date: 2023-04-13 00:00:00
Tasks: Demand Forecasting

Real-time forecasting of travel demand during wildfire evacuations is crucial for emergency managers and transportation planners to make timely and better-informed decisions. However, few studies focus on accurate travel demand forecasting in large-scale emergency evacuations. Therefore, this study develops and tests a new methodological framework for modeling trip generation in wildfire evacuations by using (a) large-scale GPS data generated by mobile devices and (b) state-of-the-art AI technologies. The proposed methodology aims at forecasting evacuation trips and other types of trips. Based on the travel demand inferred from the GPS data, we develop a new deep learning model, i.e., Situational-Aware Multi-Graph Convolutional Recurrent Network (SA-MGCRN), along with a model updating scheme to achieve real-time forecasting of travel demand during wildfire evacuations. The proposed methodological framework is tested in this study for a real-world case study: the 2019 Kincade Fire in Sonoma County, CA. The results show that SA-MGCRN significantly outperforms all the selected state-of-the-art benchmarks in terms of prediction performance. Our finding suggests that the most important model components of SA-MGCRN are evacuation order/warning information, proximity to fire, and population change, which are consistent with behavioral theories and empirical findings.
Difficult Lessons on Social Prediction from Wisconsin Public Schools
Authors: Juan C. Perdomo, Tolani Britton, Moritz Hardt, Rediet Abebe
Date: 2023-04-13 00:00:00

Early warning systems (EWS) are predictive tools at the center of recent efforts to improve graduation rates in public schools across the United States. These systems assist in targeting interventions to individual students by predicting which students are at risk of dropping out. Despite significant investments in their widespread adoption, there remain large gaps in our understanding of the efficacy of EWS, and the role of statistical risk scores in education. In this work, we draw on nearly a decade's worth of data from a system used throughout Wisconsin to provide the first large-scale evaluation of the long-term impact of EWS on graduation outcomes. We present empirical evidence that the prediction system accurately sorts students by their dropout risk. We also find that it may have caused a single-digit percentage increase in graduation rates, though our empirical analyses cannot reliably rule out that there has been no positive treatment effect. Going beyond a retrospective evaluation of DEWS, we draw attention to a central question at the heart of the use of EWS: Are individual risk scores necessary for effectively targeting interventions? We propose a simple mechanism that only uses information about students' environments -- such as their schools, and districts -- and argue that this mechanism can target interventions just as efficiently as the individual risk score-based mechanism. Our argument holds even if individual predictions are highly accurate and effective interventions exist. In addition to motivating this simple targeting mechanism, our work provides a novel empirical backbone for the robust qualitative understanding among education researchers that dropout is structurally determined. Combined, our insights call into question the marginal value of individual predictions in settings where outcomes are driven by high levels of inequality.
SURFSUP: Learning Fluid Simulation for Novel Surfaces
Authors: Arjun Mani, Ishaan Preetam Chandratreya, Elliot Creager, Carl Vondrick, Richard Zemel
Date: 2023-04-13 00:00:00
Proceeding: ICCV 2023 1

Modeling the mechanics of fluid in complex scenes is vital to applications in design, graphics, and robotics. Learning-based methods provide fast and differentiable fluid simulators, however most prior work is unable to accurately model how fluids interact with genuinely novel surfaces not seen during training. We introduce SURFSUP, a framework that represents objects implicitly using signed distance functions (SDFs), rather than an explicit representation of meshes or particles. This continuous representation of geometry enables more accurate simulation of fluid-object interactions over long time periods while simultaneously making computation more efficient. Moreover, SURFSUP trained on simple shape primitives generalizes considerably out-of-distribution, even to complex real-world scenes and objects. Finally, we show we can invert our model to design simple objects to manipulate fluid flow.
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
Authors: Chenru Duan, Yuanqi Du, Haojun Jia, Heather J. Kulik
Date: 2023-04-12 00:00:00
Tasks: Uncertainty Quantification

Transition state (TS) search is key in chemistry for elucidating reaction mechanisms and exploring reaction networks. The search for accurate 3D TS structures, however, requires numerous computationally intensive quantum chemistry calculations due to the complexity of potential energy surfaces. Here, we developed an object-aware SE(3) equivariant diffusion model that satisfies all physical symmetries and constraints for generating sets of structures - reactant, TS, and product - in an elementary reaction. Provided reactant and product, this model generates a TS structure in seconds instead of hours required when performing quantum chemistry-based optimizations. The generated TS structures achieve a median of 0.08 {\AA} root mean square deviation compared to the true TS. With a confidence scoring model for uncertainty quantification, we approach an accuracy required for reaction rate estimation (2.6 kcal/mol) by only performing quantum chemistry-based optimizations on 14\% of the most challenging reactions. We envision the proposed approach useful in constructing large reaction networks with unknown mechanisms.
NP-Free: A Real-Time Normalization-free and Parameter-tuning-free Representation Approach for Open-ended Time Series
Authors: Ming-Chang Lee, Jia-Chun Lin, Volker Stolz
Date: 2023-04-12 00:00:00
Tasks: Time Series

As more connected devices are implemented in a cyber-physical world and data is expected to be collected and processed in real time, the ability to handle time series data has become increasingly significant. To help analyze time series in data mining applications, many time series representation approaches have been proposed to convert a raw time series into another series for representing the original time series. However, existing approaches are not designed for open-ended time series (which is a sequence of data points being continuously collected at a fixed interval without any length limit) because these approaches need to know the total length of the target time series in advance and pre-process the entire time series using normalization methods. Furthermore, many representation approaches require users to configure and tune some parameters beforehand in order to achieve satisfactory representation results. In this paper, we propose NP-Free, a real-time Normalization-free and Parameter-tuning-free representation approach for open-ended time series. Without needing to use any normalization method or tune any parameter, NP-Free can generate a representation for a raw time series on the fly by converting each data point of the time series into a root-mean-square error (RMSE) value based on Long Short-Term Memory (LSTM) and a Look-Back and Predict-Forward strategy. To demonstrate the capability of NP-Free in representing time series, we conducted several experiments based on real-world open-source time series datasets. We also evaluated the time consumption of NP-Free in generating representations.
Learning Robust and Correct Controllers from Signal Temporal Logic Specifications Using BarrierNet
Authors: Wenliang Liu, Wei Xiao, Calin Belta
Date: 2023-04-12 00:00:00

In this paper, we consider the problem of learning a neural network controller for a system required to satisfy a Signal Temporal Logic (STL) specification. We exploit STL quantitative semantics to define a notion of robust satisfaction. Guaranteeing the correctness of a neural network controller, i.e., ensuring the satisfaction of the specification by the controlled system, is a difficult problem that received a lot of attention recently. We provide a general procedure to construct a set of trainable High Order Control Barrier Functions (HOCBFs) enforcing the satisfaction of formulas in a fragment of STL. We use the BarrierNet, implemented by a differentiable Quadratic Program (dQP) with HOCBF constraints, as the last layer of the neural network controller, to guarantee the satisfaction of the STL formulas. We train the HOCBFs together with other neural network parameters to further improve the robustness of the controller. Simulation results demonstrate that our approach ensures satisfaction and outperforms existing algorithms.
R-Shiny Applications for Local Clustering to be Included in the growclusters for R Package
Authors: Randall Powers, Wendy Martinez, Terrance Savitsky
Date: 2023-04-12 00:00:00
Tasks: Articles, Clustering

growclusters for R is a package that estimates a partition structure for multivariate data. It does this by implementing a hierarchical version of k-means clustering that accounts for possible known dependencies in a collection of datasets, where each set draws its cluster means from a single, global partition. Each component data set in the collection corresponds to a known group in the data. This paper focuses on R Shiny applications that implement the clustering methodology and simulate data sets with known group structures. These Shiny applications implement novel ways of visualizing the results of the clustering. These visualizations include scatterplots of individual data sets in the context of the entire collection and cluster distributions versus component (or sub-domain) datasets. Data obtained from a collection of 2000-2013 articles from the Bureau of Labor Statistics (BLS) Monthly Labor Review (MLR) will be used to illustrate the R-Shiny applications. Here, the known grouping in the collection is the year of publication.
Primal-Dual Contextual Bayesian Optimization for Control System Online Optimization with Time-Average Constraints
Authors: Wenjie Xu, Yuning Jiang, Bratislav Svetozarevic, Colin N. Jones
Date: 2023-04-12 00:00:00
Tasks: Bayesian Optimization, Gaussian Processes

This paper studies the problem of online performance optimization of constrained closed-loop control systems, where both the objective and the constraints are unknown black-box functions affected by exogenous time-varying contextual disturbances. A primal-dual contextual Bayesian optimization algorithm is proposed that achieves sublinear cumulative regret with respect to the dynamic optimal solution under certain regularity conditions. Furthermore, the algorithm achieves zero time-average constraint violation, ensuring that the average value of the constraint function satisfies the desired constraint. The method is applied to both sampled instances from Gaussian processes and a continuous stirred tank reactor parameter tuning problem; simulation results show that the method simultaneously provides close-to-optimal performance and maintains constraint feasibility on average. This contrasts current state-of-the-art methods, which either suffer from large cumulative regret or severe constraint violations for the case studies presented.
Fast emulation of cosmological density fields based on dimensionality reduction and supervised machine-learning
Authors: Miguel Conceição, Alberto Krone-Martins, Antonio da Silva, Ángeles Moliné
Date: 2023-04-12 00:00:00
Tasks: CPU, Dimensionality Reduction

N-body simulations are the most powerful method to study the non-linear evolution of large-scale structure. However, they require large amounts of computational resources, making unfeasible their direct adoption in scenarios that require broad explorations of parameter spaces. In this work, we show that it is possible to perform fast dark matter density field emulations with competitive accuracy using simple machine-learning approaches. We build an emulator based on dimensionality reduction and machine learning regression combining simple Principal Component Analysis and supervised learning methods. For the estimations with a single free parameter, we train on the dark matter density parameter, $\Omega_m$, while for emulations with two free parameters, we train on a range of $\Omega_m$ and redshift. The method first adopts a projection of a grid of simulations on a given basis; then, a machine learning regression is trained on this projected grid. Finally, new density cubes for different cosmological parameters can be estimated without relying directly on new N-body simulations by predicting and de-projecting the basis coefficients. We show that the proposed emulator can generate density cubes at non-linear cosmological scales with density distributions within a few percent compared to the corresponding N-body simulations. The method enables gains of three orders of magnitude in CPU run times compared to performing a full N-body simulation while reproducing the power spectrum and bispectrum within $\sim 1\%$ and $\sim 3\%$, respectively, for the single free parameter emulation and $\sim 5\%$ and $\sim 15\%$ for two free parameters. This can significantly accelerate the generation of density cubes for a wide variety of cosmological models, opening the doors to previously unfeasible applications, such as parameter and model inferences at full survey scales as the ESA/NASA Euclid mission.
Energy-guided Entropic Neural Optimal Transport
Authors: Petr Mokrov, Alexander Korotin, Alexander Kolesov, Nikita Gushchin, Evgeny Burnaev
Date: 2023-04-12 00:00:00
Tasks: Generalization Bounds, Image-to-Image Translation

Energy-based models (EBMs) are known in the Machine Learning community for decades. Since the seminal works devoted to EBMs dating back to the noughties, there have been a lot of efficient methods which solve the generative modelling problem by means of energy potentials (unnormalized likelihood functions). In contrast, the realm of Optimal Transport (OT) and, in particular, neural OT solvers is much less explored and limited by few recent works (excluding WGAN-based approaches which utilize OT as a loss function and do not model OT maps themselves). In our work, we bridge the gap between EBMs and Entropy-regularized OT. We present a novel methodology which allows utilizing the recent developments and technical improvements of the former in order to enrich the latter. From the theoretical perspective, we prove generalization bounds for our technique. In practice, we validate its applicability in toy 2D and image domains. To showcase the scalability, we empower our method with a pre-trained StyleGAN and apply it to high-res AFHQ $512\times 512$ unpaired I2I translation. For simplicity, we choose simple short- and long-run EBMs as a backbone of our Energy-guided Entropic OT approach, leaving the application of more sophisticated EBMs for future research. Our code is available at: https://github.com/PetrMokrov/Energy-guided-Entropic-OT
Maximal Fairness
Authors: MaryBeth Defrance, Tijl De Bie
Date: 2023-04-12 00:00:00
Tasks: Fairness

Fairness in AI has garnered quite some attention in research, and increasingly also in society. The so-called "Impossibility Theorem" has been one of the more striking research results with both theoretical and practical consequences, as it states that satisfying a certain combination of fairness measures is impossible. To date, this negative result has not yet been complemented with a positive one: a characterization of which combinations of fairness notions are possible. This work aims to fill this gap by identifying maximal sets of commonly used fairness measures that can be simultaneously satisfied. The fairness measures used are demographic parity, equal opportunity, false positive parity, predictive parity, predictive equality, overall accuracy equality and treatment equality. We conclude that in total 12 maximal sets of these fairness measures are possible, among which seven combinations of two measures, and five combinations of three measures. Our work raises interest questions regarding the practical relevance of each of these 12 maximal fairness notions in various scenarios.
Landslide Susceptibility Prediction Modeling Based on Self-Screening Deep Learning Model
Authors: Li Zhu, Lekai Liu, Changshi Yu
Date: 2023-04-12 00:00:00
Tasks: Prediction

Landslide susceptibility prediction has always been an important and challenging content. However, there are some uncertain problems to be solved in susceptibility modeling, such as the error of landslide samples and the complex nonlinear relationship between environmental factors. A self-screening graph convolutional network and long short-term memory network (SGCN-LSTM) is proposed int this paper to overcome the above problems in landslide susceptibility prediction. The SGCN-LSTM model has the advantages of wide width and good learning ability. The landslide samples with large errors outside the set threshold interval are eliminated by self-screening network, and the nonlinear relationship between environmental factors can be extracted from both spatial nodes and time series, so as to better simulate the nonlinear relationship between environmental factors. The SGCN-LSTM model was applied to landslide susceptibility prediction in Anyuan County, Jiangxi Province, China, and compared with Cascade-parallel Long Short-Term Memory and Conditional Random Fields (CPLSTM-CRF), Random Forest (RF), Support Vector Machine (SVM), Stochastic Gradient Descent (SGD) and Logistic Regression (LR) models.The landslide prediction experiment in Anyuan County showed that the total accuracy and AUC of SGCN-LSTM model were the highest among the six models, and the total accuracy reached 92.38 %, which was 5.88%, 12.44%, 19.65%, 19.92% and 20.34% higher than those of CPLSTM-CRF, RF, SVM, SGD and LR models, respectively. The AUC value reached 0.9782, which was 0.0305,0.0532,0.1875,0.1909 and 0.1829 higher than the other five models, respectively. In conclusion, compared with some existing traditional machine learning, the SGCN-LSTM model proposed in this paper has higher landslide prediction accuracy and better robustness, and has a good application prospect in the LSP field.
Confident Object Detection via Conformal Prediction and Conformal Risk Control: an Application to Railway Signaling
Authors: Léo Andéol, Thomas Fel, Florence De Grancey, Luca Mossina
Date: 2023-04-12 00:00:00
Tasks: Conformal Prediction, object-detection, Object Detection, Prediction

Deploying deep learning models in real-world certified systems requires the ability to provide confidence estimates that accurately reflect their uncertainty. In this paper, we demonstrate the use of the conformal prediction framework to construct reliable and trustworthy predictors for detecting railway signals. Our approach is based on a novel dataset that includes images taken from the perspective of a train operator and state-of-the-art object detectors. We test several conformal approaches and introduce a new method based on conformal risk control. Our findings demonstrate the potential of the conformal prediction framework to evaluate model performance and provide practical guidance for achieving formally guaranteed uncertainty bounds.
ML-Enabled Outdoor User Positioning in 5G NR Systems via Uplink SRS Channel Estimates
Authors: Andre Ráth, Dino Pjanić, Bo Bernhardsson, Fredrik Tufvesson
Date: 2023-04-12 00:00:00
Tasks: Position

Cellular user positioning is a promising service provided by Fifth Generation New Radio (5G NR) networks. Besides, Machine Learning (ML) techniques are foreseen to become an integrated part of 5G NR systems improving radio performance and reducing complexity. In this paper, we investigate ML techniques for positioning using 5G NR fingerprints consisting of uplink channel estimates from the physical layer channel. We show that it is possible to use Sounding Reference Signals (SRS) channel fingerprints to provide sufficient data to infer user position. Furthermore, we show that small fully-connected moderately Deep Neural Networks, even when applied to very sparse SRS data, can achieve successful outdoor user positioning with meter-level accuracy in a commercial 5G environment.
Exact and Cost-Effective Automated Transformation of Neural Network Controllers to Decision Tree Controllers
Authors: Kevin Chang, Nathan Dahlin, Rahul Jain, Pierluigi Nuzzo
Date: 2023-04-11 00:00:00
Tasks: Decision Making, OpenAI Gym

Over the past decade, neural network (NN)-based controllers have demonstrated remarkable efficacy in a variety of decision-making tasks. However, their black-box nature and the risk of unexpected behaviors and surprising results pose a challenge to their deployment in real-world systems with strong guarantees of correctness and safety. We address these limitations by investigating the transformation of NN-based controllers into equivalent soft decision tree (SDT)-based controllers and its impact on verifiability. Differently from previous approaches, we focus on discrete-output NN controllers including rectified linear unit (ReLU) activation functions as well as argmax operations. We then devise an exact but cost-effective transformation algorithm, in that it can automatically prune redundant branches. We evaluate our approach using two benchmarks from the OpenAI Gym environment. Our results indicate that the SDT transformation can benefit formal verification, showing runtime improvements of up to 21x and 2x for MountainCar-v0 and CartPole-v0, respectively.