pwc-archive/papers-with-abstracts huggingface dataset:
Mitigating Over-Smoothing and Over-Squashing using Augmentations of Forman-Ricci Curvature
Authors: Lukas Fesser, Melanie Weber
Date: 2023-09-17 00:00:00

While Graph Neural Networks (GNNs) have been successfully leveraged for learning on graph-structured data across domains, several potential pitfalls have been described recently. Those include the inability to accurately leverage information encoded in long-range connections (over-squashing), as well as difficulties distinguishing the learned representations of nearby nodes with growing network depth (over-smoothing). An effective way to characterize both effects is discrete curvature: Long-range connections that underlie over-squashing effects have low curvature, whereas edges that contribute to over-smoothing have high curvature. This observation has given rise to rewiring techniques, which add or remove edges to mitigate over-smoothing and over-squashing. Several rewiring approaches utilizing graph characteristics, such as curvature or the spectrum of the graph Laplacian, have been proposed. However, existing methods, especially those based on curvature, often require expensive subroutines and careful hyperparameter tuning, which limits their applicability to large-scale graphs. Here we propose a rewiring technique based on Augmented Forman-Ricci curvature (AFRC), a scalable curvature notation, which can be computed in linear time. We prove that AFRC effectively characterizes over-smoothing and over-squashing effects in message-passing GNNs. We complement our theoretical results with experiments, which demonstrate that the proposed approach achieves state-of-the-art performance while significantly reducing the computational cost in comparison with other methods. Utilizing fundamental properties of discrete curvature, we propose effective heuristics for hyperparameters in curvature-based rewiring, which avoids expensive hyperparameter searches, further improving the scalability of the proposed approach.
Federated Learning in Temporal Heterogeneity
Authors: Junghwan Lee
Date: 2023-09-17 00:00:00
Tasks: Federated Learning

In this work, we explored federated learning in temporal heterogeneity across clients. We observed that global model obtained by \texttt{FedAvg} trained with fixed-length sequences shows faster convergence than varying-length sequences. We proposed methods to mitigate temporal heterogeneity for efficient federated learning based on the empirical observation.
Mitigating Shortcuts in Language Models with Soft Label Encoding
Authors: Zirui He, Huiqi Deng, Haiyan Zhao, Ninghao Liu, Mengnan Du
Date: 2023-09-17 00:00:00
Tasks: Natural Language Understanding, Out-of-Distribution Generalization

Recent research has shown that large language models rely on spurious correlations in the data for natural language understanding (NLU) tasks. In this work, we aim to answer the following research question: Can we reduce spurious correlations by modifying the ground truth labels of the training data? Specifically, we propose a simple yet effective debiasing framework, named Soft Label Encoding (SoftLE). We first train a teacher model with hard labels to determine each sample's degree of relying on shortcuts. We then add one dummy class to encode the shortcut degree, which is used to smooth other dimensions in the ground truth label to generate soft labels. This new ground truth label is used to train a more robust student model. Extensive experiments on two NLU benchmark tasks demonstrate that SoftLE significantly improves out-of-distribution generalization while maintaining satisfactory in-distribution accuracy.
Fully Convolutional Generative Machine Learning Method for Accelerating Non-Equilibrium Greens Function Simulations
Authors: Preslav Aleksandrov, Ali Rezaei, Nikolas Xeni, Tapas Dutta, Asen Asenov, Vihar Georgiev
Date: 2023-09-17 00:00:00

This work describes a novel simulation approach that combines machine learning and device modelling simulations. The device simulations are based on the quantum mechanical non-equilibrium Greens function (NEGF) approach and the machine learning method is an extension to a convolutional generative network. We have named our new simulation approach ML-NEGF and we have implemented it in our in-house simulator called NESS (nano-electronics simulations software). The reported results demonstrate the improved convergence speed of the ML-NEGF method in comparison to the standard NEGF approach. The trained ML model effectively learns the underlying physics of nano-sheet transistor behaviour, resulting in faster convergence of the coupled Poisson-NEGF simulations. Quantitatively, our ML- NEGF approach achieves an average convergence acceleration of 60%, substantially reducing the computational time while maintaining the same accuracy.
A Survey on Congestion Control and Scheduling for Multipath TCP: Machine Learning vs Classical Approaches
Authors: Maisha Maliha, Golnaz Habibi, Mohammed Atiquzzaman
Date: 2023-09-17 00:00:00
Tasks: Scheduling

Multipath TCP (MPTCP) has been widely used as an efficient way for communication in many applications. Data centers, smartphones, and network operators use MPTCP to balance the traffic in a network efficiently. MPTCP is an extension of TCP (Transmission Control Protocol), which provides multiple paths, leading to higher throughput and low latency. Although MPTCP has shown better performance than TCP in many applications, it has its own challenges. The network can become congested due to heavy traffic in the multiple paths (subflows) if the subflow rates are not determined correctly. Moreover, communication latency can occur if the packets are not scheduled correctly between the subflows. This paper reviews techniques to solve the above-mentioned problems based on two main approaches; non data-driven (classical) and data-driven (Machine Learning) approaches. This paper compares these two approaches and highlights their strengths and weaknesses with a view to motivating future researchers in this exciting area of machine learning for communications. This paper also provides details on the simulation of MPTCP and its implementations in real environments.
An Automatic Tuning MPC with Application to Ecological Cruise Control
Authors: Mohammad Abtahi, Mahdis Rabbani, Shima Nazari
Date: 2023-09-17 00:00:00
Tasks: Model Predictive Control

Model predictive control (MPC) is a powerful tool for planning and controlling dynamical systems due to its capacity for handling constraints and taking advantage of preview information. Nevertheless, MPC performance is highly dependent on the choice of cost function tuning parameters. In this work, we demonstrate an approach for online automatic tuning of an MPC controller with an example application to an ecological cruise control system that saves fuel by using a preview of road grade. We solve the global fuel consumption minimization problem offline using dynamic programming and find the corresponding MPC cost function by solving the inverse optimization problem. A neural network fitted to these offline results is used to generate the desired MPC cost function weight during online operation. The effectiveness of the proposed approach is verified in simulation for different road geometries.
Structure to Property: Chemical Element Embeddings and a Deep Learning Approach for Accurate Prediction of Chemical Properties
Authors: Shokirbek Shermukhamedov, Dilorom Mamurjonova, Michael Probst
Date: 2023-09-17 00:00:00
Tasks: Decoder, Drug Design, Drug Discovery

We introduce the elEmBERT model for chemical classification tasks. It is based on deep learning techniques, such as a multilayer encoder architecture. We demonstrate the opportunities offered by our approach on sets of organic, inorganic and crystalline compounds. In particular, we developed and tested the model using the Matbench and Moleculenet benchmarks, which include crystal properties and drug design-related benchmarks. We also conduct an analysis of vector representations of chemical compounds, shedding light on the underlying patterns in structural data. Our model exhibits exceptional predictive capabilities and proves universally applicable to molecular and material datasets. For instance, on the Tox21 dataset, we achieved an average precision of 96%, surpassing the previously best result by 10%.
Simulation-based Inference for Exoplanet Atmospheric Retrieval: Insights from winning the Ariel Data Challenge 2023 using Normalizing Flows
Authors: Mayeul Aubin, Carolina Cuesta-Lazaro, Ethan Tregidga, Javier Viaña, Cecilia Garraffo, Iouli E. Gordon, Mercedes López-Morales, Robert J. Hargreaves, Vladimir Yu. Makhnev, Jeremy J. Drake, Douglas P. Finkbeiner, Phillip Cargile
Date: 2023-09-17 00:00:00
Tasks: Retrieval

Advancements in space telescopes have opened new avenues for gathering vast amounts of data on exoplanet atmosphere spectra. However, accurately extracting chemical and physical properties from these spectra poses significant challenges due to the non-linear nature of the underlying physics. This paper presents novel machine learning models developed by the AstroAI team for the Ariel Data Challenge 2023, where one of the models secured the top position among 293 competitors. Leveraging Normalizing Flows, our models predict the posterior probability distribution of atmospheric parameters under different atmospheric assumptions. Moreover, we introduce an alternative model that exhibits higher performance potential than the winning model, despite scoring lower in the challenge. These findings highlight the need to reevaluate the evaluation metric and prompt further exploration of more efficient and accurate approaches for exoplanet atmosphere spectra analysis. Finally, we present recommendations to enhance the challenge and models, providing valuable insights for future applications on real observational data. These advancements pave the way for more effective and timely analysis of exoplanet atmospheric properties, advancing our understanding of these distant worlds.
Experiential-Informed Data Reconstruction for Fishery Sustainability and Policies in the Azores
Authors: Brenda Nogueira, Gui M. Menezes, Nuno Moniz, Rita P. Ribeiro
Date: 2023-09-17 00:00:00
Tasks: Management

Fishery analysis is critical in maintaining the long-term sustainability of species and the livelihoods of millions of people who depend on fishing for food and income. The fishing gear, or metier, is a key factor significantly impacting marine habitats, selectively targeting species and fish sizes. Analysis of commercial catches or landings by metier in fishery stock assessment and management is crucial, providing robust estimates of fishing efforts and their impact on marine ecosystems. In this paper, we focus on a unique data set from the Azores' fishing data collection programs between 2010 and 2017, where little information on metiers is available and sparse throughout our timeline. Our main objective is to tackle the task of data set reconstruction, leveraging domain knowledge and machine learning methods to retrieve or associate metier-related information to each fish landing. We empirically validate the feasibility of this task using a diverse set of modeling approaches and demonstrate how it provides new insights into different fisheries' behavior and the impact of metiers over time, which are essential for future fish population assessments, management, and conservation efforts.
Kinematics-aware Trajectory Generation and Prediction with Latent Stochastic Differential Modeling
Authors: Ruochen Jiao, YiXuan Wang, Xiangguo Liu, Chao Huang, Qi Zhu
Date: 2023-09-17 00:00:00
Tasks: Autonomous Driving, Autonomous Vehicles, Trajectory Prediction

Trajectory generation and trajectory prediction are two critical tasks in autonomous driving, which generate various trajectories for testing during development and predict the trajectories of surrounding vehicles during operation, respectively. In recent years, emerging data-driven deep learning-based methods have shown great promise for these two tasks in learning various traffic scenarios and improving average performance without assuming physical models. However, it remains a challenging problem for these methods to ensure that the generated/predicted trajectories are physically realistic. This challenge arises because learning-based approaches often function as opaque black boxes and do not adhere to physical laws. Conversely, existing model-based methods provide physically feasible results but are constrained by predefined model structures, limiting their capabilities to address complex scenarios. To address the limitations of these two types of approaches, we propose a new method that integrates kinematic knowledge into neural stochastic differential equations (SDE) and designs a variational autoencoder based on this latent kinematics-aware SDE (LK-SDE) to generate vehicle motions. Experimental results demonstrate that our method significantly outperforms both model-based and learning-based baselines in producing physically realistic and precisely controllable vehicle trajectories. Additionally, it performs well in predicting unobservable physical variables in the latent space.
Global Convergence of SGD For Logistic Loss on Two Layer Neural Nets
Authors: Pulkit Gopalani, Samyak Jha, Anirbit Mukherjee
Date: 2023-09-17 00:00:00

In this note, we demonstrate a first-of-its-kind provable convergence of SGD to the global minima of appropriately regularized logistic empirical risk of depth $2$ nets -- for arbitrary data and with any number of gates with adequately smooth and bounded activations like sigmoid and tanh. We also prove an exponentially fast convergence rate for continuous time SGD that also applies to smooth unbounded activations like SoftPlus. Our key idea is to show the existence of Frobenius norm regularized logistic loss functions on constant-sized neural nets which are "Villani functions" and thus be able to build on recent progress with analyzing SGD on such objectives.
User Assignment and Resource Allocation for Hierarchical Federated Learning over Wireless Networks
Authors: Tinghao Zhang, Kwok-Yan Lam, Jun Zhao
Date: 2023-09-17 00:00:00
Tasks: Combinatorial Optimization, CPU, Federated Learning

The large population of wireless users is a key driver of data-crowdsourced Machine Learning (ML). However, data privacy remains a significant concern. Federated Learning (FL) encourages data sharing in ML without requiring data to leave users' devices but imposes heavy computation and communications overheads on mobile devices. Hierarchical FL (HFL) alleviates this problem by performing partial model aggregation at edge servers. HFL can effectively reduce energy consumption and latency through effective resource allocation and appropriate user assignment. Nevertheless, resource allocation in HFL involves optimizing multiple variables, and the objective function should consider both energy consumption and latency, making the development of resource allocation algorithms very complicated. Moreover, it is challenging to perform user assignment, which is a combinatorial optimization problem in a large search space. This article proposes a spectrum resource optimization algorithm (SROA) and a two-stage iterative algorithm (TSIA) for HFL. Given an arbitrary user assignment pattern, SROA optimizes CPU frequency, transmit power, and bandwidth to minimize system cost. TSIA aims to find a user assignment pattern that considerably reduces the total system cost. Experimental results demonstrate the superiority of the proposed HFL framework over existing studies in energy and latency reduction.
High-dimensional manifold of solutions in neural networks: insights from statistical physics
Authors: Enrico M. Malatesta
Date: 2023-09-17 00:00:00
Tasks: Linear Mode Connectivity

In these pedagogic notes I review the statistical mechanics approach to neural networks, focusing on the paradigmatic example of the perceptron architecture with binary an continuous weights, in the classification setting. I will review the Gardner's approach based on replica method and the derivation of the SAT/UNSAT transition in the storage setting. Then, I discuss some recent works that unveiled how the zero training error configurations are geometrically arranged, and how this arrangement changes as the size of the training set increases. I also illustrate how different regions of solution space can be explored analytically and how the landscape in the vicinity of a solution can be characterized. I give evidence how, in binary weight models, algorithmic hardness is a consequence of the disappearance of a clustered region of solutions that extends to very large distances. Finally, I demonstrate how the study of linear mode connectivity between solutions can give insights into the average shape of the solution manifold.
Globally Convergent Accelerated Algorithms for Multilinear Sparse Logistic Regression with $\ell_0$-constraints
Authors: Weifeng Yang, Wenwen Min
Date: 2023-09-17 00:00:00
Tasks: feature selection, regression, Tensor Decomposition

Tensor data represents a multidimensional array. Regression methods based on low-rank tensor decomposition leverage structural information to reduce the parameter count. Multilinear logistic regression serves as a powerful tool for the analysis of multidimensional data. To improve its efficacy and interpretability, we present a Multilinear Sparse Logistic Regression model with $\ell_0$-constraints ($\ell_0$-MLSR). In contrast to the $\ell_1$-norm and $\ell_2$-norm, the $\ell_0$-norm constraint is better suited for feature selection. However, due to its nonconvex and nonsmooth properties, solving it is challenging and convergence guarantees are lacking. Additionally, the multilinear operation in $\ell_0$-MLSR also brings non-convexity. To tackle these challenges, we propose an Accelerated Proximal Alternating Linearized Minimization with Adaptive Momentum (APALM$^+$) method to solve the $\ell_0$-MLSR model. We provide a proof that APALM$^+$ can ensure the convergence of the objective function of $\ell_0$-MLSR. We also demonstrate that APALM$^+$ is globally convergent to a first-order critical point as well as establish convergence rate by using the Kurdyka-Lojasiewicz property. Empirical results obtained from synthetic and real-world datasets validate the superior performance of our algorithm in terms of both accuracy and speed compared to other state-of-the-art methods.
Provable learning of quantum states with graphical models
Authors: Liming Zhao, Naixu Guo, Ming-Xing Luo, Patrick Rebentrost
Date: 2023-09-17 00:00:00
Tasks: PAC learning

The complete learning of an $n$-qubit quantum state requires samples exponentially in $n$. Several works consider subclasses of quantum states that can be learned in polynomial sample complexity such as stabilizer states or high-temperature Gibbs states. Other works consider a weaker sense of learning, such as PAC learning and shadow tomography. In this work, we consider learning states that are close to neural network quantum states, which can efficiently be represented by a graphical model called restricted Boltzmann machines (RBMs). To this end, we exhibit robustness results for efficient provable two-hop neighborhood learning algorithms for ferromagnetic and locally consistent RBMs. We consider the $L_p$-norm as a measure of closeness, including both total variation distance and max-norm distance in the limit. Our results allow certain quantum states to be learned with a sample complexity \textit{exponentially} better than naive tomography. We hence provide new classes of efficiently learnable quantum states and apply new strategies to learn them.
Data-driven Modeling and Inference for Bayesian Gaussian Process ODEs via Double Normalizing Flows
Authors: Jian Xu, Shian Du, Junmei Yang, Xinghao Ding, John Paisley, Delu Zeng
Date: 2023-09-17 00:00:00
Tasks: Bayesian Inference, Gaussian Processes, Time Series, Time Series Prediction

Recently, Gaussian processes have been used to model the vector field of continuous dynamical systems, referred to as GPODEs, which are characterized by a probabilistic ODE equation. Bayesian inference for these models has been extensively studied and applied in tasks such as time series prediction. However, the use of standard GPs with basic kernels like squared exponential kernels has been common in GPODE research, limiting the model's ability to represent complex scenarios. To address this limitation, we introduce normalizing flows to reparameterize the ODE vector field, resulting in a data-driven prior distribution, thereby increasing flexibility and expressive power. We develop a data-driven variational learning algorithm that utilizes analytically tractable probability density functions of normalizing flows, enabling simultaneous learning and inference of unknown continuous dynamics. Additionally, we also apply normalizing flows to the posterior inference of GP ODEs to resolve the issue of strong mean-field assumptions in posterior inference. By applying normalizing flows in both these ways, our model improves accuracy and uncertainty estimates for Bayesian Gaussian Process ODEs. We validate the effectiveness of our approach on simulated dynamical systems and real-world human motion data, including time series prediction and missing data recovery tasks. Experimental results show that our proposed method effectively captures model uncertainty while improving accuracy.
MFRL-BI: Design of a Model-free Reinforcement Learning Process Control Scheme by Using Bayesian Inference
Authors: YanRong Li, Juan Du, Wei Jiang
Date: 2023-09-17 00:00:00
Tasks: Bayesian Inference

Design of process control scheme is critical for quality assurance to reduce variations in manufacturing systems. Taking semiconductor manufacturing as an example, extensive literature focuses on control optimization based on certain process models (usually linear models), which are obtained by experiments before a manufacturing process starts. However, in real applications, pre-defined models may not be accurate, especially for a complex manufacturing system. To tackle model inaccuracy, we propose a model-free reinforcement learning (MFRL) approach to conduct experiments and optimize control simultaneously according to real-time data. Specifically, we design a novel MFRL control scheme by updating the distribution of disturbances using Bayesian inference to reduce their large variations during manufacturing processes. As a result, the proposed MFRL controller is demonstrated to perform well in a nonlinear chemical mechanical planarization (CMP) process when the process model is unknown. Theoretical properties are also guaranteed when disturbances are additive. The numerical studies also demonstrate the effectiveness and efficiency of our methodology.
End-to-End Optimized Pipeline for Prediction of Protein Folding Kinetics
Authors: Vijay Arvind. R, Haribharathi Sivakumar, Brindha. R
Date: 2023-09-17 00:00:00
Tasks: Protein Folding

Protein folding is the intricate process by which a linear sequence of amino acids self-assembles into a unique three-dimensional structure. Protein folding kinetics is the study of pathways and time-dependent mechanisms a protein undergoes when it folds. Understanding protein kinetics is essential as a protein needs to fold correctly for it to perform its biological functions optimally, and a misfolded protein can sometimes be contorted into shapes that are not ideal for a cellular environment giving rise to many degenerative, neuro-degenerative disorders and amyloid diseases. Monitoring at-risk individuals and detecting protein discrepancies in a protein's folding kinetics at the early stages could majorly result in public health benefits, as preventive measures can be taken. This research proposes an efficient pipeline for predicting protein folding kinetics with high accuracy and low memory footprint. The deployed machine learning (ML) model outperformed the state-of-the-art ML models by 4.8% in terms of accuracy while consuming 327x lesser memory and being 7.3% faster.