pwc-archive/papers-with-abstracts huggingface dataset:
Cross-Entropy Loss Functions: Theoretical Analysis and Applications
Authors: Anqi Mao, Mehryar Mohri, Yutao Zhong
Date: 2023-04-14 00:00:00
Tasks: Adversarial Robustness

Cross-entropy is a widely used loss function in applications. It coincides with the logistic loss applied to the outputs of a neural network, when the softmax is used. But, what guarantees can we rely on when using cross-entropy as a surrogate loss? We present a theoretical analysis of a broad family of loss functions, comp-sum losses, that includes cross-entropy (or logistic loss), generalized cross-entropy, the mean absolute error and other cross-entropy-like loss functions. We give the first $H$-consistency bounds for these loss functions. These are non-asymptotic guarantees that upper bound the zero-one loss estimation error in terms of the estimation error of a surrogate loss, for the specific hypothesis set $H$ used. We further show that our bounds are tight. These bounds depend on quantities called minimizability gaps. To make them more explicit, we give a specific analysis of these gaps for comp-sum losses. We also introduce a new family of loss functions, smooth adversarial comp-sum losses, that are derived from their comp-sum counterparts by adding in a related smooth term. We show that these loss functions are beneficial in the adversarial setting by proving that they admit $H$-consistency bounds. This leads to new adversarial robustness algorithms that consist of minimizing a regularized smooth adversarial comp-sum loss. While our main purpose is a theoretical analysis, we also present an extensive empirical analysis comparing comp-sum losses. We further report the results of a series of experiments demonstrating that our adversarial robustness algorithms outperform the current state-of-the-art, while also achieving a superior non-adversarial accuracy.
Minimax-Optimal Reward-Agnostic Exploration in Reinforcement Learning
Authors: Gen Li, Yuling Yan, Yuxin Chen, Jianqing Fan
Date: 2023-04-14 00:00:00
Tasks: Offline RL, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

This paper studies reward-agnostic exploration in reinforcement learning (RL) -- a scenario where the learner is unware of the reward functions during the exploration stage -- and designs an algorithm that improves over the state of the art. More precisely, consider a finite-horizon inhomogeneous Markov decision process with $S$ states, $A$ actions, and horizon length $H$, and suppose that there are no more than a polynomial number of given reward functions of interest. By collecting an order of \begin{align*} \frac{SAH^3}{\varepsilon^2} \text{ sample episodes (up to log factor)} \end{align*} without guidance of the reward information, our algorithm is able to find $\varepsilon$-optimal policies for all these reward functions, provided that $\varepsilon$ is sufficiently small. This forms the first reward-agnostic exploration scheme in this context that achieves provable minimax optimality. Furthermore, once the sample size exceeds $\frac{S^2AH^3}{\varepsilon^2}$ episodes (up to log factor), our algorithm is able to yield $\varepsilon$ accuracy for arbitrarily many reward functions (even when they are adversarially designed), a task commonly dubbed as ``reward-free exploration.'' The novelty of our algorithm design draws on insights from offline RL: the exploration scheme attempts to maximize a critical reward-agnostic quantity that dictates the performance of offline RL, while the policy learning paradigm leverages ideas from sample-optimal offline RL paradigms.
The R-mAtrIx Net
Authors: Shailesh Lal, Suvajit Majumder, Evgeny Sobko
Date: 2023-04-14 00:00:00

We provide a novel Neural Network architecture that can: i) output R-matrix for a given quantum integrable spin chain, ii) search for an integrable Hamiltonian and the corresponding R-matrix under assumptions of certain symmetries or other restrictions, iii) explore the space of Hamiltonians around already learned models and reconstruct the family of integrable spin chains which they belong to. The neural network training is done by minimizing loss functions encoding Yang-Baxter equation, regularity and other model-specific restrictions such as hermiticity. Holomorphy is implemented via the choice of activation functions. We demonstrate the work of our Neural Network on the two-dimensional spin chains of difference form. In particular, we reconstruct the R-matrices for all 14 classes. We also demonstrate its utility as an \textit{Explorer}, scanning a certain subspace of Hamiltonians and identifying integrable classes after clusterisation. The last strategy can be used in future to carve out the map of integrable spin chains in higher dimensions and in more general settings where no analytical methods are available.
Machine Learning-Based Multi-Objective Design Exploration Of Flexible Disc Elements
Authors: Gehendra Sharma, Sungkwang Mun, Nayeon Lee, Luke Peterson, Daniela Tellkamp, Anand Balu Nellippallil
Date: 2023-04-14 00:00:00

Design exploration is an important step in the engineering design process. This involves the search for design/s that meet the specified design criteria and accomplishes the predefined objective/s. In recent years, machine learning-based approaches have been widely used in engineering design problems. This paper showcases Artificial Neural Network (ANN) architecture applied to an engineering design problem to explore and identify improved design solutions. The case problem of this study is the design of flexible disc elements used in disc couplings. We are required to improve the design of the disc elements by lowering the mass and stress without lowering the torque transmission and misalignment capability. To accomplish this objective, we employ ANN coupled with genetic algorithm in the design exploration step to identify designs that meet the specified criteria (torque and misalignment) while having minimum mass and stress. The results are comparable to the optimized results obtained from the traditional response surface method. This can have huge advantage when we are evaluating conceptual designs against multiple conflicting requirements.
On the convergence of nonlinear averaging dynamics with three-body interactions on hypergraphs
Authors: Emilio Cruciani, Emanuela L. Giacomelli, Jinyeop Lee
Date: 2023-04-14 00:00:00

Complex networked systems in fields such as physics, biology, and social sciences often involve interactions that extend beyond simple pairwise ones. Hypergraphs serve as powerful modeling tools for describing and analyzing the intricate behaviors of systems with multi-body interactions. Herein, we investigate a discrete-time nonlinear averaging dynamics with three-body interactions: an underlying hypergraph, comprising triples as hyperedges, delineates the structure of these interactions, while the vertices update their states through a weighted, state-dependent average of neighboring pairs' states. This dynamics captures reinforcing group effects, such as peer pressure, and exhibits higher-order dynamical effects resulting from a complex interplay between initial states, hypergraph topology, and nonlinearity of the update. Differently from linear averaging dynamics on graphs with two-body interactions, this model does not converge to the average of the initial states but rather induces a shift. By assuming random initial states and by making some regularity and density assumptions on the hypergraph, we prove that the dynamics converges to a multiplicatively-shifted average of the initial states, with high probability. We further characterize the shift as a function of two parameters describing the initial state and interaction strength, as well as the convergence time as a function of the hypergraph structure.
Combining Stochastic Explainers and Subgraph Neural Networks can Increase Expressivity and Interpretability
Authors: Indro Spinelli, Michele Guerra, Filippo Maria Bianchi, Simone Scardapane
Date: 2023-04-14 00:00:00

Subgraph-enhanced graph neural networks (SGNN) can increase the expressive power of the standard message-passing framework. This model family represents each graph as a collection of subgraphs, generally extracted by random sampling or with hand-crafted heuristics. Our key observation is that by selecting "meaningful" subgraphs, besides improving the expressivity of a GNN, it is also possible to obtain interpretable results. For this purpose, we introduce a novel framework that jointly predicts the class of the graph and a set of explanatory sparse subgraphs, which can be analyzed to understand the decision process of the classifier. We compare the performance of our framework against standard subgraph extraction policies, like random node/edge deletion strategies. The subgraphs produced by our framework allow to achieve comparable performance in terms of accuracy, with the additional benefit of providing explanations.
End-to-End Learning with Multiple Modalities for System-Optimised Renewables Nowcasting
Authors: Rushil Vohra, Ali Rajaei, Jochen L. Cremer
Date: 2023-04-14 00:00:00
Tasks: energy management, Management

With the increasing penetration of renewable power sources such as wind and solar, accurate short-term, nowcasting renewable power prediction is becoming increasingly important. This paper investigates the multi-modal (MM) learning and end-to-end (E2E) learning for nowcasting renewable power as an intermediate to energy management systems. MM combines features from all-sky imagery and meteorological sensor data as two modalities to predict renewable power generation that otherwise could not be combined effectively. The combined, predicted values are then input to a differentiable optimal power flow (OPF) formulation simulating the energy management. For the first time, MM is combined with E2E training of the model that minimises the expected total system cost. The case study tests the proposed methodology on the real sky and meteorological data from the Netherlands. In our study, the proposed MM-E2E model reduced system cost by 30% compared to uni-modal baselines.
One Explanation Does Not Fit XIL
Authors: Felix Friedrich, David Steinmann, Kristian Kersting
Date: 2023-04-14 00:00:00

Current machine learning models produce outstanding results in many areas but, at the same time, suffer from shortcut learning and spurious correlations. To address such flaws, the explanatory interactive machine learning (XIL) framework has been proposed to revise a model by employing user feedback on a model's explanation. This work sheds light on the explanations used within this framework. In particular, we investigate simultaneous model revision through multiple explanation methods. To this end, we identified that \textit{one explanation does not fit XIL} and propose considering multiple ones when revising models via XIL.
Towards Controllable Diffusion Models via Reward-Guided Exploration
Authors: Hengtong Zhang, Tingyang Xu
Date: 2023-04-14 00:00:00
Tasks: Denoising, Reinforcement Learning (RL)

By formulating data samples' formation as a Markov denoising process, diffusion models achieve state-of-the-art performances in a collection of tasks. Recently, many variants of diffusion models have been proposed to enable controlled sample generation. Most of these existing methods either formulate the controlling information as an input (i.e.,: conditional representation) for the noise approximator, or introduce a pre-trained classifier in the test-phase to guide the Langevin dynamic towards the conditional goal. However, the former line of methods only work when the controlling information can be formulated as conditional representations, while the latter requires the pre-trained guidance classifier to be differentiable. In this paper, we propose a novel framework named RGDM (Reward-Guided Diffusion Model) that guides the training-phase of diffusion models via reinforcement learning (RL). The proposed training framework bridges the objective of weighted log-likelihood and maximum entropy RL, which enables calculating policy gradients via samples from a pay-off distribution proportional to exponential scaled rewards, rather than from policies themselves. Such a framework alleviates the high gradient variances and enables diffusion models to explore for highly rewarded samples in the reverse process. Experiments on 3D shape and molecule generation tasks show significant improvements over existing conditional diffusion models.
Grouping Shapley Value Feature Importances of Random Forests for explainable Yield Prediction
Authors: Florian Huber, Hannes Engler, Anna Kicherer, Katja Herzog, Reinhard Töpfer, Volker Steinhage
Date: 2023-04-14 00:00:00
Tasks: Prediction

Explainability in yield prediction helps us fully explore the potential of machine learning models that are already able to achieve high accuracy for a variety of yield prediction scenarios. The data included for the prediction of yields are intricate and the models are often difficult to understand. However, understanding the models can be simplified by using natural groupings of the input features. Grouping can be achieved, for example, by the time the features are captured or by the sensor used to do so. The state-of-the-art for interpreting machine learning models is currently defined by the game-theoretic approach of Shapley values. To handle groups of features, the calculated Shapley values are typically added together, ignoring the theoretical limitations of this approach. We explain the concept of Shapley values directly computed for predefined groups of features and introduce an algorithm to compute them efficiently on tree structures. We provide a blueprint for designing swarm plots that combine many local explanations for global understanding. Extensive evaluation of two different yield prediction problems shows the worth of our approach and demonstrates how we can enable a better understanding of yield prediction models in the future, ultimately leading to mutual enrichment of research and application.
Uncertainty-Aware Vehicle Energy Efficiency Prediction using an Ensemble of Neural Networks
Authors: Jihed Khiari, Cristina Olaverri-Monreal
Date: 2023-04-14 00:00:00
Tasks: Ensemble Learning

The transportation sector accounts for about 25% of global greenhouse gas emissions. Therefore, an improvement of energy efficiency in the traffic sector is crucial to reducing the carbon footprint. Efficiency is typically measured in terms of energy use per traveled distance, e.g. liters of fuel per kilometer. Leading factors that impact the energy efficiency are the type of vehicle, environment, driver behavior, and weather conditions. These varying factors introduce uncertainty in estimating the vehicles' energy efficiency. We propose in this paper an ensemble learning approach based on deep neural networks (ENN) that is designed to reduce the predictive uncertainty and to output measures of such uncertainty. We evaluated it using the publicly available Vehicle Energy Dataset (VED) and compared it with several baselines per vehicle and energy type. The results showed a high predictive performance and they allowed to output a measure of predictive uncertainty.
Wasserstein PAC-Bayes Learning: Exploiting Optimisation Guarantees to Explain Generalisation
Authors: Maxime Haddouche, Benjamin Guedj
Date: 2023-04-14 00:00:00

PAC-Bayes learning is an established framework to both assess the generalisation ability of learning algorithms, and design new learning algorithm by exploiting generalisation bounds as training objectives. Most of the exisiting bounds involve a \emph{Kullback-Leibler} (KL) divergence, which fails to capture the geometric properties of the loss function which are often useful in optimisation. We address this by extending the emerging \emph{Wasserstein PAC-Bayes} theory. We develop new PAC-Bayes bounds with Wasserstein distances replacing the usual KL, and demonstrate that sound optimisation guarantees translate to good generalisation abilities. In particular we provide generalisation bounds for the \emph{Bures-Wasserstein SGD} by exploiting its optimisation properties.
Continuous time recurrent neural networks: overview and application to forecasting blood glucose in the intensive care unit
Authors: Oisin Fitzgerald, Oscar Perez-Concha, Blanca Gallego-Luxan, Alejandro Metke-Jimenez, Lachlan Rudd, Louisa Jorm
Date: 2023-04-14 00:00:00
Tasks: Imputation, Time Series

Irregularly measured time series are common in many of the applied settings in which time series modelling is a key statistical tool, including medicine. This provides challenges in model choice, often necessitating imputation or similar strategies. Continuous time autoregressive recurrent neural networks (CTRNNs) are a deep learning model that account for irregular observations through incorporating continuous evolution of the hidden states between observations. This is achieved using a neural ordinary differential equation (ODE) or neural flow layer. In this manuscript, we give an overview of these models, including the varying architectures that have been proposed to account for issues such as ongoing medical interventions. Further, we demonstrate the application of these models to probabilistic forecasting of blood glucose in a critical care setting using electronic medical record and simulated data. The experiments confirm that addition of a neural ODE or neural flow layer generally improves the performance of autoregressive recurrent neural networks in the irregular measurement setting. However, several CTRNN architecture are outperformed by an autoregressive gradient boosted tree model (Catboost), with only a long short-term memory (LSTM) and neural ODE based architecture (ODE-LSTM) achieving comparable performance on probabilistic forecasting metrics such as the continuous ranked probability score (ODE-LSTM: 0.118$\pm$0.001; Catboost: 0.118$\pm$0.001), ignorance score (0.152$\pm$0.008; 0.149$\pm$0.002) and interval score (175$\pm$1; 176$\pm$1).
Symbiotic Message Passing Model for Transfer Learning between Anti-Fungal and Anti-Bacterial Domains
Authors: Ronen Taub, Tanya Wasserman, Yonatan Savir
Date: 2023-04-14 00:00:00
Tasks: Drug Discovery, Graph Neural Network, Meta-Learning, Representation Learning, Transfer Learning

Machine learning, and representation learning in particular, has the potential to facilitate drug discovery by screening billions of compounds. For example, a successful approach is representing the molecules as a graph and utilizing graph neural networks (GNN). Yet, these approaches still require experimental measurements of thousands of compounds to construct a proper training set. While in some domains it is easier to acquire experimental data, in others it might be more limited. For example, it is easier to test the compounds on bacteria than perform in-vivo experiments. Thus, a key question is how to utilize information from a large available dataset together with a small subset of compounds where both domains are measured to predict compounds' effect on the second, experimentally less available domain. Current transfer learning approaches for drug discovery, including training of pre-trained modules or meta-learning, have limited success. In this work, we develop a novel method, named Symbiotic Message Passing Neural Network (SMPNN), for merging graph-neural-network models from different domains. Using routing new message passing lanes between them, our approach resolves some of the potential conflicts between the different domains, and implicit constraints induced by the larger datasets. By collecting public data and performing additional high-throughput experiments, we demonstrate the advantage of our approach by predicting anti-fungal activity from anti-bacterial activity. We compare our method to the standard transfer learning approach and show that SMPNN provided better and less variable performances. Our approach is general and can be used to facilitate information transfer between any two domains such as different organisms, different organelles, or different environments.
Unsupervised ANN-Based Equalizer and Its Trainable FPGA Implementation
Authors: Jonas Ney, Vincent Lauinger, Laurent Schmalen, Norbert Wehn
Date: 2023-04-14 00:00:00
Tasks: GPU

In recent years, communication engineers put strong emphasis on artificial neural network (ANN)-based algorithms with the aim of increasing the flexibility and autonomy of the system and its components. In this context, unsupervised training is of special interest as it enables adaptation without the overhead of transmitting pilot symbols. In this work, we present a novel ANN-based, unsupervised equalizer and its trainable field programmable gate array (FPGA) implementation. We demonstrate that our custom loss function allows the ANN to adapt for varying channel conditions, approaching the performance of a supervised baseline. Furthermore, as a first step towards a practical communication system, we design an efficient FPGA implementation of our proposed algorithm, which achieves a throughput in the order of Gbit/s, outperforming a high-performance GPU by a large margin.
Multi-fidelity prediction of fluid flow and temperature field based on transfer learning using Fourier Neural Operator
Authors: Yanfang Lyu, Xiaoyu Zhao, Zhiqiang Gong, Xiao Kang, Wen Yao
Date: 2023-04-14 00:00:00
Tasks: Prediction, Transfer Learning

Data-driven prediction of fluid flow and temperature distribution in marine and aerospace engineering has received extensive research and demonstrated its potential in real-time prediction recently. However, usually large amounts of high-fidelity data are required to describe and accurately predict the complex physical information, while in reality, only limited high-fidelity data is available due to the high experiment/computational cost. Therefore, this work proposes a novel multi-fidelity learning method based on the Fourier Neural Operator by jointing abundant low-fidelity data and limited high-fidelity data under transfer learning paradigm. First, as a resolution-invariant operator, the Fourier Neural Operator is first and gainfully applied to integrate multi-fidelity data directly, which can utilize the scarce high-fidelity data and abundant low-fidelity data simultaneously. Then, the transfer learning framework is developed for the current task by extracting the rich low-fidelity data knowledge to assist high-fidelity modeling training, to further improve data-driven prediction accuracy. Finally, three typical fluid and temperature prediction problems are chosen to validate the accuracy of the proposed multi-fidelity model. The results demonstrate that our proposed method has high effectiveness when compared with other high-fidelity models, and has the high modeling accuracy of 99% for all the selected physical field problems. Significantly, the proposed multi-fidelity learning method has the potential of a simple structure with high precision, which can provide a reference for the construction of the subsequent model.
Convex Dual Theory Analysis of Two-Layer Convolutional Neural Networks with Soft-Thresholding
Authors: Chunyan Xiong, Mengli Lu, Xiaotong Yu, Jian Cao, Zhong Chen, Di Guo, Xiaobo Qu
Date: 2023-04-14 00:00:00
Tasks: Denoising

Soft-thresholding has been widely used in neural networks. Its basic network structure is a two-layer convolution neural network with soft-thresholding. Due to the network's nature of nonlinearity and nonconvexity, the training process heavily depends on an appropriate initialization of network parameters, resulting in the difficulty of obtaining a globally optimal solution. To address this issue, a convex dual network is designed here. We theoretically analyze the network convexity and numerically confirm that the strong duality holds. This conclusion is further verified in the linear fitting and denoising experiments. This work provides a new way to convexify soft-thresholding neural networks.