pwc-archive/papers-with-abstracts huggingface dataset:
Interpreting and generalizing deep learning in physics-based problems with functional linear models
Authors: Amirhossein Arzani, Lingxiao Yuan, Pania Newell, Bei Wang
Date: 2023-07-10 00:00:00
Tasks: Deep Learning, Operator learning

Although deep learning has achieved remarkable success in various scientific machine learning applications, its opaque nature poses concerns regarding interpretability and generalization capabilities beyond the training data. Interpretability is crucial and often desired in modeling physical systems. Moreover, acquiring extensive datasets that encompass the entire range of input features is challenging in many physics-based learning tasks, leading to increased errors when encountering out-of-distribution (OOD) data. In this work, motivated by the field of functional data analysis (FDA), we propose generalized functional linear models as an interpretable surrogate for a trained deep learning model. We demonstrate that our model could be trained either based on a trained neural network (post-hoc interpretation) or directly from training data (interpretable operator learning). A library of generalized functional linear models with different kernel functions is considered and sparse regression is used to discover an interpretable surrogate model that could be analytically presented. We present test cases in solid mechanics, fluid mechanics, and transport. Our results demonstrate that our model can achieve comparable accuracy to deep learning and can improve OOD generalization while providing more transparency and interpretability. Our study underscores the significance of interpretable representation in scientific machine learning and showcases the potential of functional linear models as a tool for interpreting and generalizing deep learning.
Automatically detecting activities of daily living from in-home sensors as indicators of routine behaviour in an older population
Authors: Claire M. Timon, Pamela Hussey, Hyowon Lee, Catriona Murphy, Harsh Vardan Rai, and Alan F. Smeaton
Date: 2023-07-10 00:00:00
Tasks: ARC

Objective: The NEX project has developed an integrated Internet of Things (IoT) system coupled with data analytics to offer unobtrusive health and wellness monitoring supporting older adults living independently at home. Monitoring {currently} involves visualising a set of automatically detected activities of daily living (ADLs) for each participant. The detection of ADLs is achieved {} to allow the incorporation of additional participants whose ADLs are detected without re-training the system. Methods: Following an extensive User Needs and Requirements study involving 426 participants, a pilot trial and a friendly trial of the deployment, an Action Research Cycle (ARC) trial was completed. This involved 23 participants over a 10-week period each with c.20 IoT sensors in their homes. During the ARC trial, participants each took part in two data-informed briefings which presented visualisations of their own in-home activities. The briefings also gathered training data on the accuracy of detected activities. Association rule mining was then used on the combination of data from sensors and participant feedback to improve the automatic detection of ADLs. Results: Association rule mining was used to detect a range of ADLs for each participant independently of others and was then used to detect ADLs across participants using a single set of rules {for each ADL}. This allows additional participants to be added without the necessity of them providing training data. Conclusions: Additional participants can be added to the NEX system without the necessity to re-train the system for automatic detection of the set of their activities of daily living.
DADO -- Low-Cost Query Strategies for Deep Active Design Optimization
Authors: Jens Decke, Christian Gruhl, Lukas Rauch, Bernhard Sick
Date: 2023-07-10 00:00:00
Tasks: Active Learning

In this experience report, we apply deep active learning to the field of design optimization to reduce the number of computationally expensive numerical simulations. We are interested in optimizing the design of structural components, where the shape is described by a set of parameters. If we can predict the performance based on these parameters and consider only the promising candidates for simulation, there is an enormous potential for saving computing power. We present two selection strategies for self-optimization to reduce the computational cost in multi-objective design optimization problems. Our proposed methodology provides an intuitive approach that is easy to apply, offers significant improvements over random sampling, and circumvents the need for uncertainty estimation. We evaluate our strategies on a large dataset from the domain of fluid dynamics and introduce two new evaluation metrics to determine the model's performance. Findings from our evaluation highlights the effectiveness of our selection strategies in accelerating design optimization. We believe that the introduced method is easily transferable to other self-optimization problems.
Self-Expanding Neural Networks
Authors: Rupert Mitchell, Robin Menzenbach, Kristian Kersting, Martin Mundt
Date: 2023-07-10 00:00:00

The results of training a neural network are heavily dependent on the architecture chosen; and even a modification of only its size, however small, typically involves restarting the training process. In contrast to this, we begin training with a small architecture, only increase its capacity as necessary for the problem, and avoid interfering with previous optimization while doing so. We thereby introduce a natural gradient based approach which intuitively expands both the width and depth of a neural network when this is likely to substantially reduce the hypothetical converged training loss. We prove an upper bound on the ``rate'' at which neurons are added, and a computationally cheap lower bound on the expansion score. We illustrate the benefits of such Self-Expanding Neural Networks with full connectivity and convolutions in both classification and regression problems, including those where the appropriate architecture size is substantially uncertain a priori.
An Algorithm with Optimal Dimension-Dependence for Zero-Order Nonsmooth Nonconvex Stochastic Optimization
Authors: Guy Kornowski, Ohad Shamir
Date: 2023-07-10 00:00:00
Tasks: LEMMA, Stochastic Optimization

We study the complexity of producing $(\delta,\epsilon)$-stationary points of Lipschitz objectives which are possibly neither smooth nor convex, using only noisy function evaluations. Recent works proposed several stochastic zero-order algorithms that solve this task, all of which suffer from a dimension-dependence of $\Omega(d^{3/2})$ where $d$ is the dimension of the problem, which was conjectured to be optimal. We refute this conjecture by providing a faster algorithm that has complexity $O(d\delta^{-1}\epsilon^{-3})$, which is optimal (up to numerical constants) with respect to $d$ and also optimal with respect to the accuracy parameters $\delta,\epsilon$, thus solving an open question due to Lin et al. (NeurIPS'22). Moreover, the convergence rate achieved by our algorithm is also optimal for smooth objectives, proving that in the nonconvex stochastic zero-order setting, nonsmooth optimization is as easy as smooth optimization. We provide algorithms that achieve the aforementioned convergence rate in expectation as well as with high probability. Our analysis is based on a simple yet powerful lemma regarding the Goldstein-subdifferential set, which allows utilizing recent advancements in first-order nonsmooth nonconvex optimization.
Geometric Constraints in Probabilistic Manifolds: A Bridge from Molecular Dynamics to Structured Diffusion Processes
Authors: Justin Diamond, Markus Lill
Date: 2023-07-10 00:00:00
Tasks: Denoising, Drug Design, Specificity

Understanding the macroscopic characteristics of biological complexes demands precision and specificity in statistical ensemble modeling. One of the primary challenges in this domain lies in sampling from particular subsets of the state-space, driven either by existing structural knowledge or specific areas of interest within the state-space. We propose a method that enables sampling from distributions that rigorously adhere to arbitrary sets of geometric constraints in Euclidean spaces. This is achieved by integrating a constraint projection operator within the well-regarded architecture of Denoising Diffusion Probabilistic Models, a framework founded in generative modeling and probabilistic inference. The significance of this work becomes apparent, for instance, in the context of deep learning-based drug design, where it is imperative to maintain specific molecular profile interactions to realize the desired therapeutic outcomes and guarantee safety.
Invertible Low-Dimensional Modelling of X-ray Absorption Spectra for Potential Applications in Spectral X-ray Imaging
Authors: Raziye Kubra Kumrular, Thomas Blumensath
Date: 2023-07-10 00:00:00
Tasks: Data Compression

X-ray interaction with matter is an energy-dependent process that is contingent on the atomic structure of the constituent material elements. The most advanced models to capture this relationship currently rely on Monte Carlo (MC) simulations. Whilst these very accurate models, in many problems in spectral X-ray imaging, such as data compression, noise removal, spectral estimation, and the quantitative measurement of material compositions, these models are of limited use, as these applications typically require the efficient inversion of the model, that is, they require the estimation of the best model parameters for a given spectral measurement. Current models that can be easily inverted however typically only work when modelling spectra in regions away from their K-edges, so they have limited utility when modelling a wider range of materials. In this paper, we thus propose a novel, non-linear model that combines a deep neural network autoencoder with an optimal linear model based on the Singular Value Decomposition (SVD). We compare our new method to other alternative linear and non-linear approaches, a sparse model and an alternative deep learning model. We demonstrate the advantages of our method over traditional models, especially when modelling X-ray absorption spectra that contain K-edges in the energy range of interest.
Badgers: generating data quality deficits with Python
Authors: Julien Siebert, Daniel Seifert, Patricia Kelbert, Michael Kläs, Adam Trendowicz
Date: 2023-07-10 00:00:00
Tasks: Time Series

Generating context specific data quality deficits is necessary to experimentally assess data quality of data-driven (artificial intelligence (AI) or machine learning (ML)) applications. In this paper we present badgers, an extensible open-source Python library to generate data quality deficits (outliers, imbalanced data, drift, etc.) for different modalities (tabular data, time-series, text, etc.). The documentation is accessible at https://fraunhofer-iese.github.io/badgers/ and the source code at https://github.com/Fraunhofer-IESE/badgers
Multi-modal Graph Learning over UMLS Knowledge Graphs
Authors: Manuel Burger, Gunnar Rätsch, Rita Kuznetsova
Date: 2023-07-10 00:00:00
Tasks: Graph Learning, Knowledge Graphs, Predict clinical outcome

Clinicians are increasingly looking towards machine learning to gain insights about patient evolutions. We propose a novel approach named Multi-Modal UMLS Graph Learning (MMUGL) for learning meaningful representations of medical concepts using graph neural networks over knowledge graphs based on the unified medical language system. These representations are aggregated to represent entire patient visits and then fed into a sequence model to perform predictions at the granularity of multiple hospital visits of a patient. We improve performance by incorporating prior medical knowledge and considering multiple modalities. We compare our method to existing architectures proposed to learn representations at different granularities on the MIMIC-III dataset and show that our approach outperforms these methods. The results demonstrate the significance of multi-modal medical concept representations based on prior medical knowledge.
Invex Programs: First Order Algorithms and Their Convergence
Authors: Adarsh Barik, Suvrit Sra, Jean Honorio
Date: 2023-07-10 00:00:00

Invex programs are a special kind of non-convex problems which attain global minima at every stationary point. While classical first-order gradient descent methods can solve them, they converge very slowly. In this paper, we propose new first-order algorithms to solve the general class of invex problems. We identify sufficient conditions for convergence of our algorithms and provide rates of convergence. Furthermore, we go beyond unconstrained problems and provide a novel projected gradient method for constrained invex programs with convergence rate guarantees. We compare and contrast our results with existing first-order algorithms for a variety of unconstrained and constrained invex problems. To the best of our knowledge, our proposed algorithm is the first algorithm to solve constrained invex programs.
Graph Convolutional Networks for Simulating Multi-phase Flow and Transport in Porous Media
Authors: Jiamin Jiang, Bo Guo
Date: 2023-07-10 00:00:00

Numerical simulation of multi-phase fluid dynamics in porous media is critical for many energy and environmental applications in Earth's subsurface. Data-driven surrogate modeling provides computationally inexpensive alternatives to high-fidelity numerical simulators. While the commonly used convolutional neural networks (CNNs) are powerful in approximating partial differential equation solutions, it remains challenging for CNNs to handle irregular and unstructured simulation meshes. However, simulation models for Earth's subsurface often involve unstructured meshes with complex mesh geometries, which limits the application of CNNs. To address this challenge, we construct surrogate models based on Graph Convolutional Networks (GCNs) to approximate the spatial-temporal solutions of multi-phase flow and transport processes in porous media. We propose a new GCN architecture suited to the hyperbolic character of the coupled PDE system, to better capture transport dynamics. Results of 2D heterogeneous test cases show that our surrogates predict the evolutions of pressure and saturation states with high accuracy, and the predicted rollouts remain stable for multiple timesteps. Moreover, the GCN-based models generalize well to irregular domain geometries and unstructured meshes that are unseen in the training dataset.
Learning Behavioral Representations of Routines From Large-scale Unlabeled Wearable Time-series Data Streams using Hawkes Point Process
Authors: Tiantian Feng, Brandon M Booth, Shrikanth Narayanan
Date: 2023-07-10 00:00:00
Tasks: Time Series

Continuously-worn wearable sensors enable researchers to collect copious amounts of rich bio-behavioral time series recordings of real-life activities of daily living, offering unprecedented opportunities to infer novel human behavior patterns during daily routines. Existing approaches to routine discovery through bio-behavioral data rely either on pre-defined notions of activities or use additional non-behavioral measurements as contexts, such as GPS location or localization within the home, presenting risks to user privacy. In this work, we propose a novel wearable time-series mining framework, Hawkes point process On Time series clusters for ROutine Discovery (HOT-ROD), for uncovering behavioral routines from completely unlabeled wearable recordings. We utilize a covariance-based method to generate time-series clusters and discover routines via the Hawkes point process learning algorithm. We empirically validate our approach for extracting routine behaviors using a completely unlabeled time-series collected continuously from over 100 individuals both in and outside of the workplace during a period of ten weeks. Furthermore, we demonstrate this approach intuitively captures daily transitional relationships between physical activity states without using prior knowledge. We also show that the learned behavioral patterns can assist in illuminating an individual's personality and affect.
Fairness-aware Federated Minimax Optimization with Convergence Guarantee
Authors: Gerry Windiarto Mohamad Dunda, Shenghui Song
Date: 2023-07-10 00:00:00
Tasks: Fairness, Federated Learning, Privacy Preserving

Federated learning (FL) has garnered considerable attention due to its privacy-preserving feature. Nonetheless, the lack of freedom in managing user data can lead to group fairness issues, where models are biased towards sensitive factors such as race or gender. To tackle this issue, this paper proposes a novel algorithm, fair federated averaging with augmented Lagrangian method (FFALM), designed explicitly to address group fairness issues in FL. Specifically, we impose a fairness constraint on the training objective and solve the minimax reformulation of the constrained optimization problem. Then, we derive the theoretical upper bound for the convergence rate of FFALM. The effectiveness of FFALM in improving fairness is shown empirically on CelebA and UTKFace datasets in the presence of severe statistical heterogeneity.
Episodic Gaussian Process-Based Learning Control with Vanishing Tracking Errors
Authors: Armin Lederer, Jonas Umlauft, Sandra Hirche
Date: 2023-07-10 00:00:00
Tasks: Prediction, regression

Due to the increasing complexity of technical systems, accurate first principle models can often not be obtained. Supervised machine learning can mitigate this issue by inferring models from measurement data. Gaussian process regression is particularly well suited for this purpose due to its high data-efficiency and its explicit uncertainty representation, which allows the derivation of prediction error bounds. These error bounds have been exploited to show tracking accuracy guarantees for a variety of control approaches, but their direct dependency on the training data is generally unclear. We address this issue by deriving a Bayesian prediction error bound for GP regression, which we show to decay with the growth of a novel, kernel-based measure of data density. Based on the prediction error bound, we prove time-varying tracking accuracy guarantees for learned GP models used as feedback compensation of unknown nonlinearities, and show to achieve vanishing tracking error with increasing data density. This enables us to develop an episodic approach for learning Gaussian process models, such that an arbitrary tracking accuracy can be guaranteed. The effectiveness of the derived theory is demonstrated in several simulations.
Learning to Identify Graphs from Node Trajectories in Multi-Robot Networks
Authors: Eduardo Sebastian, Thai Duong, Nikolay Atanasov, Eduardo Montijano, Carlos Sagues
Date: 2023-07-10 00:00:00

The graph identification problem consists of discovering the interactions among nodes in a network given their state/feature trajectories. This problem is challenging because the behavior of a node is coupled to all the other nodes by the unknown interaction model. Besides, high-dimensional and nonlinear state trajectories make it difficult to identify if two nodes are connected. Current solutions rely on prior knowledge of the graph topology and the dynamic behavior of the nodes, and hence, have poor generalization to other network configurations. To address these issues, we propose a novel learning-based approach that combines (i) a strongly convex program that efficiently uncovers graph topologies with global convergence guarantees and (ii) a self-attention encoder that learns to embed the original state trajectories into a feature space and predicts appropriate regularizers for the optimization program. In contrast to other works, our approach can identify the graph topology of unseen networks with new configurations in terms of number of nodes, connectivity or state trajectories. We demonstrate the effectiveness of our approach in identifying graphs in multi-robot formation and flocking tasks.
False Sense of Security: Leveraging XAI to Analyze the Reasoning and True Performance of Context-less DGA Classifiers
Authors: Arthur Drichel, Ulrike Meyer
Date: 2023-07-10 00:00:00
Tasks: Decision Making, Deep Learning, Explainable artificial intelligence, Explainable Artificial Intelligence (XAI)

The problem of revealing botnet activity through Domain Generation Algorithm (DGA) detection seems to be solved, considering that available deep learning classifiers achieve accuracies of over 99.9%. However, these classifiers provide a false sense of security as they are heavily biased and allow for trivial detection bypass. In this work, we leverage explainable artificial intelligence (XAI) methods to analyze the reasoning of deep learning classifiers and to systematically reveal such biases. We show that eliminating these biases from DGA classifiers considerably deteriorates their performance. Nevertheless we are able to design a context-aware detection system that is free of the identified biases and maintains the detection rate of state-of-the art deep learning classifiers. In this context, we propose a visual analysis system that helps to better understand a classifier's reasoning, thereby increasing trust in and transparency of detection methods and facilitating decision-making.
Policy Finetuning in Reinforcement Learning via Design of Experiments using Offline Data
Date: 2023-07-10 00:00:00
Proceeding: NeurIPS 2023 11

In some applications of reinforcement learning, a dataset of pre-collected experience is already available but it is also possible to acquire some additional online data to help improve the quality of the policy. However, it may be preferable to gather additional data with a single, non-reactive exploration policy and avoid the engineering costs associated with switching policies. In this paper we propose an algorithm with provable guarantees that can leverage an offline dataset to design a single non-reactive policy for exploration. We theoretically analyze the algorithm and measure the quality of the final policy as a function of the local coverage of the original dataset and the amount of additional data collected.
On Sufficient Graphical Models
Authors: Bing Li, Kyongwon Kim
Date: 2023-07-10 00:00:00
Tasks: Dimensionality Reduction, Variable Selection

We introduce a sufficient graphical model by applying the recently developed nonlinear sufficient dimension reduction techniques to the evaluation of conditional independence. The graphical model is nonparametric in nature, as it does not make distributional assumptions such as the Gaussian or copula Gaussian assumptions. However, unlike a fully nonparametric graphical model, which relies on the high-dimensional kernel to characterize conditional independence, our graphical model is based on conditional independence given a set of sufficient predictors with a substantially reduced dimension. In this way we avoid the curse of dimensionality that comes with a high-dimensional kernel. We develop the population-level properties, convergence rate, and variable selection consistency of our estimate. By simulation comparisons and an analysis of the DREAM 4 Challenge data set, we demonstrate that our method outperforms the existing methods when the Gaussian or copula Gaussian assumptions are violated, and its performance remains excellent in the high-dimensional setting.