pwc-archive/papers-with-abstracts huggingface dataset:
Geometry and Dynamics of LayerNorm
Authors: Paul M. Riechers
Date: 2024-05-07 00:00:00

A technical note aiming to offer deeper intuition for the LayerNorm function common in deep neural networks. LayerNorm is defined relative to a distinguished 'neural' basis, but it does more than just normalize the corresponding vector elements. Rather, it implements a composition -- of linear projection, nonlinear scaling, and then affine transformation -- on input activation vectors. We develop both a new mathematical expression and geometric intuition, to make the net effect more transparent. We emphasize that, when LayerNorm acts on an N-dimensional vector space, all outcomes of LayerNorm lie within the intersection of an (N-1)-dimensional hyperplane and the interior of an N-dimensional hyperellipsoid. This intersection is the interior of an (N-1)-dimensional hyperellipsoid, and typical inputs are mapped near its surface. We find the direction and length of the principal axes of this (N-1)-dimensional hyperellipsoid via the eigen-decomposition of a simply constructed matrix.
Refining Joint Text and Source Code Embeddings for Retrieval Task with Parameter-Efficient Fine-Tuning
Authors: Karim Galliamov, Leila Khaertdinova, Karina Denisova
Date: 2024-05-07 00:00:00
Tasks: Benchmarking, Contrastive Learning, parameter-efficient fine-tuning, Retrieval, Text Retrieval

The latest developments in Natural Language Processing (NLP) have demonstrated remarkable progress in a code-text retrieval problem. As the Transformer-based models used in this task continue to increase in size, the computational costs and time required for end-to- end fine-tuning become substantial. This poses a significant challenge for adapting and utilizing these models when computational resources are limited. Motivated by these concerns, we propose a fine-tuning frame- work that leverages Parameter-Efficient Fine-Tuning (PEFT) techniques. Moreover, we adopt contrastive learning objectives to improve the quality of bimodal representations learned by transformer models. Additionally, for PEFT methods we provide extensive benchmarking, the lack of which has been highlighted as a crucial problem in the literature. Based on the thorough experimentation with the CodeT5+ model conducted on two datasets, we demonstrate that the proposed fine-tuning framework has the potential to improve code-text retrieval performance by tuning only 0.4% parameters at most.
Ranking-based Client Selection with Imitation Learning for Efficient Federated Learning
Authors: Chunlin Tian, Zhan Shi, Xinpeng Qin, Li Li, Chengzhong Xu
Date: 2024-05-07 00:00:00
Tasks: Federated Learning, Imitation Learning

Federated Learning (FL) enables multiple devices to collaboratively train a shared model while ensuring data privacy. The selection of participating devices in each training round critically affects both the model performance and training efficiency, especially given the vast heterogeneity in training capabilities and data distribution across devices. To address these challenges, we introduce a novel device selection solution called FedRank, which is an end-to-end, ranking-based approach that is pre-trained by imitation learning against state-of-the-art analytical approaches. It not only considers data and system heterogeneity at runtime but also adaptively and efficiently chooses the most suitable clients for model training. Specifically, FedRank views client selection in FL as a ranking problem and employs a pairwise training strategy for the smart selection process. Additionally, an imitation learning-based approach is designed to counteract the cold-start issues often seen in state-of-the-art learning-based approaches. Experimental results reveal that \model~ boosts model accuracy by 5.2\% to 56.9\%, accelerates the training convergence up to $2.01 \times$ and saves the energy consumption up to $40.1\%$.
Adaptive Least Mean pth Power Graph Neural Networks
Authors: Yi Yan, Changran Peng, Ercan E. Kuruoglu
Date: 2024-05-07 00:00:00
Tasks: Graph Neural Network

In the presence of impulsive noise, and missing observations, accurate online prediction of time-varying graph signals poses a crucial challenge in numerous application domains. We propose the Adaptive Least Mean $p^{th}$ Power Graph Neural Networks (LMP-GNN), a universal framework combining adaptive filter and graph neural network for online graph signal estimation. LMP-GNN retains the advantage of adaptive filtering in handling noise and missing observations as well as the online update capability. The incorporated graph neural network within the LMP-GNN can train and update filter parameters online instead of predefined filter parameters in previous methods, outputting more accurate prediction results. The adaptive update scheme of the LMP-GNN follows the solution of a $l_p$-norm optimization, rooting to the minimum dispersion criterion, and yields robust estimation results for time-varying graph signals under impulsive noise. A special case of LMP-GNN named the Sign-GNN is also provided and analyzed, Experiment results on two real-world datasets of temperature graph and traffic graph under four different noise distributions prove the effectiveness and robustness of our proposed LMP-GNN.
Binarized Simplicial Convolutional Neural Networks
Authors: Yi Yan, Ercan E. Kuruoglu
Date: 2024-05-07 00:00:00

Graph Neural Networks have a limitation of solely processing features on graph nodes, neglecting data on high-dimensional structures such as edges and triangles. Simplicial Convolutional Neural Networks (SCNN) represent higher-order structures using simplicial complexes to break this limitation albeit still lacking time efficiency. In this paper, we propose a novel neural network architecture on simplicial complexes named Binarized Simplicial Convolutional Neural Networks (Bi-SCNN) based on the combination of simplicial convolution with a binary-sign forward propagation strategy. The usage of the Hodge Laplacian on a binary-sign forward propagation enables Bi-SCNN to efficiently and effectively represent simplicial features that have higher-order structures than traditional graph node representations. Compared to the previous Simplicial Convolutional Neural Networks, the reduced model complexity of Bi-SCNN shortens the execution time without sacrificing the prediction performance and is less prone to the over-smoothing effect. Experimenting with real-world citation and ocean-drifter data confirmed that our proposed Bi-SCNN is efficient and accurate.
Bidirectional Adversarial Autoencoders for the design of Plasmonic Metasurfaces
Authors: Yuansan Liu, Jeygopi Panisilvam, Peter Dower, Sejeong Kim, James Bailey
Date: 2024-05-07 00:00:00
Tasks: Generative Adversarial Network

Deep Learning has been a critical part of designing inverse design methods that are computationally efficient and accurate. An example of this is the design of photonic metasurfaces by using their photoluminescent spectrum as the input data to predict their topology. One fundamental challenge of these systems is their ability to represent nonlinear relationships between sets of data that have different dimensionalities. Existing design methods often implement a conditional Generative Adversarial Network in order to solve this problem, but in many cases the solution is unable to generate structures that provide multiple peaks when validated. It is demonstrated that in response to the target spectrum, the Bidirectional Adversarial Autoencoder is able to generate structures that provide multiple peaks on several occasions. As a result the proposed model represents an important advance towards the generation of nonlinear photonic metasurfaces that can be used in advanced metasurface design.
Watermarking Neuromorphic Brains: Intellectual Property Protection in Spiking Neural Networks
Authors: Hamed Poursiami, Ihsen Alouani, Maryam Parsa
Date: 2024-05-07 00:00:00

As spiking neural networks (SNNs) gain traction in deploying neuromorphic computing solutions, protecting their intellectual property (IP) has become crucial. Without adequate safeguards, proprietary SNN architectures are at risk of theft, replication, or misuse, which could lead to significant financial losses for the owners. While IP protection techniques have been extensively explored for artificial neural networks (ANNs), their applicability and effectiveness for the unique characteristics of SNNs remain largely unexplored. In this work, we pioneer an investigation into adapting two prominent watermarking approaches, namely, fingerprint-based and backdoor-based mechanisms to secure proprietary SNN architectures. We conduct thorough experiments to evaluate the impact on fidelity, resilience against overwrite threats, and resistance to compression attacks when applying these watermarking techniques to SNNs, drawing comparisons with their ANN counterparts. This study lays the groundwork for developing neuromorphic-aware IP protection strategies tailored to the distinctive dynamics of SNNs.
Scalable Vertical Federated Learning via Data Augmentation and Amortized Inference
Authors: Conor Hassan, Matthew Sutton, Antonietta Mira, Kerrie Mengersen
Date: 2024-05-07 00:00:00
Tasks: Bayesian Inference, Data Augmentation, Federated Learning, Privacy Preserving, regression, Vertical Federated Learning

Vertical federated learning (VFL) has emerged as a paradigm for collaborative model estimation across multiple clients, each holding a distinct set of covariates. This paper introduces the first comprehensive framework for fitting Bayesian models in the VFL setting. We propose a novel approach that leverages data augmentation techniques to transform VFL problems into a form compatible with existing Bayesian federated learning algorithms. We present an innovative model formulation for specific VFL scenarios where the joint likelihood factorizes into a product of client-specific likelihoods. To mitigate the dimensionality challenge posed by data augmentation, which scales with the number of observations and clients, we develop a factorized amortized variational approximation that achieves scalability independent of the number of observations. We showcase the efficacy of our framework through extensive numerical experiments on logistic regression, multilevel regression, and a novel hierarchical Bayesian split neural net model. Our work paves the way for privacy-preserving, decentralized Bayesian inference in vertically partitioned data scenarios, opening up new avenues for research and applications in various domains.
Differentially Private Post-Processing for Fair Regression
Authors: Ruicheng Xian, Qiaobo Li, Gautam Kamath, Han Zhao
Date: 2024-05-07 00:00:00
Tasks: Density Estimation, Fairness, regression

This paper describes a differentially private post-processing algorithm for learning fair regressors satisfying statistical parity, addressing privacy concerns of machine learning models trained on sensitive data, as well as fairness concerns of their potential to propagate historical biases. Our algorithm can be applied to post-process any given regressor to improve fairness by remapping its outputs. It consists of three steps: first, the output distributions are estimated privately via histogram density estimation and the Laplace mechanism, then their Wasserstein barycenter is computed, and the optimal transports to the barycenter are used for post-processing to satisfy fairness. We analyze the sample complexity of our algorithm and provide fairness guarantee, revealing a trade-off between the statistical bias and variance induced from the choice of the number of bins in the histogram, in which using less bins always favors fairness at the expense of error.
Federated Control in Markov Decision Processes
Authors: Hao Jin, Yang Peng, Liangyu Zhang, Zhihua Zhang
Date: 2024-05-07 00:00:00

We study problems of federated control in Markov Decision Processes. To solve an MDP with large state space, multiple learning agents are introduced to collaboratively learn its optimal policy without communication of locally collected experience. In our settings, these agents have limited capabilities, which means they are restricted within different regions of the overall state space during the training process. In face of the difference among restricted regions, we firstly introduce concepts of leakage probabilities to understand how such heterogeneity affects the learning process, and then propose a novel communication protocol that we call Federated-Q protocol (FedQ), which periodically aggregates agents' knowledge of their restricted regions and accordingly modifies their learning problems for further training. In terms of theoretical analysis, we justify the correctness of FedQ as a communication protocol, then give a general result on sample complexity of derived algorithms FedQ-X with the RL oracle , and finally conduct a thorough study on the sample complexity of FedQ-SynQ. Specifically, FedQ-X has been shown to enjoy linear speedup in terms of sample complexity when workload is uniformly distributed among agents. Moreover, we carry out experiments in various environments to justify the efficiency of our methods.
An Improved Finite-time Analysis of Temporal Difference Learning with Deep Neural Networks
Authors: Zhifa Ke, Zaiwen Wen, Junyu Zhang
Date: 2024-05-07 00:00:00

Temporal difference (TD) learning algorithms with neural network function parameterization have well-established empirical success in many practical large-scale reinforcement learning tasks. However, theoretical understanding of these algorithms remains challenging due to the nonlinearity of the action-value approximation. In this paper, we develop an improved non-asymptotic analysis of the neural TD method with a general $L$-layer neural network. New proof techniques are developed and an improved new $\tilde{\mathcal{O}}(\epsilon^{-1})$ sample complexity is derived. To our best knowledge, this is the first finite-time analysis of neural TD that achieves an $\tilde{\mathcal{O}}(\epsilon^{-1})$ complexity under the Markovian sampling, as opposed to the best known $\tilde{\mathcal{O}}(\epsilon^{-2})$ complexity in the existing literature.
High Energy Density Radiative Transfer in the Diffusion Regime with Fourier Neural Operators
Authors: Joseph Farmer, Ethan Smith, William Bennett, Ryan McClarren
Date: 2024-05-07 00:00:00
Tasks: Computational Efficiency

Radiative heat transfer is a fundamental process in high energy density physics and inertial fusion. Accurately predicting the behavior of Marshak waves across a wide range of material properties and drive conditions is crucial for design and analysis of these systems. Conventional numerical solvers and analytical approximations often face challenges in terms of accuracy and computational efficiency. In this work, we propose a novel approach to model Marshak waves using Fourier Neural Operators (FNO). We develop two FNO-based models: (1) a base model that learns the mapping between the drive condition and material properties to a solution approximation based on the widely used analytic model by Hammer & Rosen (2003), and (2) a model that corrects the inaccuracies of the analytic approximation by learning the mapping to a more accurate numerical solution. Our results demonstrate the strong generalization capabilities of the FNOs and show significant improvements in prediction accuracy compared to the base analytic model.
Assemblage: Automatic Binary Dataset Construction for Machine Learning
Authors: Chang Liu, Rebecca Saul, Yihao Sun, Edward Raff, Maya Fuchs, Townsend Southard Pantano, James Holt, Kristopher Micinski
Date: 2024-05-07 00:00:00
Tasks: Malware Classification

Binary code is pervasive, and binary analysis is a key task in reverse engineering, malware classification, and vulnerability discovery. Unfortunately, while there exist large corpora of malicious binaries, obtaining high-quality corpora of benign binaries for modern systems has proven challenging (e.g., due to licensing issues). Consequently, machine learning based pipelines for binary analysis utilize either costly commercial corpora (e.g., VirusTotal) or open-source binaries (e.g., coreutils) available in limited quantities. To address these issues, we present Assemblage: an extensible cloud-based distributed system that crawls, configures, and builds Windows PE binaries to obtain high-quality binary corpuses suitable for training state-of-the-art models in binary analysis. We have run Assemblage on AWS over the past year, producing 890k Windows PE and 428k Linux ELF binaries across 29 configurations. Assemblage is designed to be both reproducible and extensible, enabling users to publish "recipes" for their datasets, and facilitating the extraction of a wide array of features. We evaluated Assemblage by using its data to train modern learning-based pipelines for compiler provenance and binary function similarity. Our results illustrate the practical need for robust corpora of high-quality Windows PE binaries in training modern learning-based binary analyses. Assemblage code is open sourced under the MIT license, and the dataset can be downloaded from https://assemblage-dataset.net
Navigating Chemical Space with Latent Flows
Authors: Guanghao Wei, Yining Huang, Chenru Duan, Yue Song, Yuanqi Du
Date: 2024-05-07 00:00:00
Tasks: Diversity, Drug Design, Efficient Exploration

Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyond generating new random molecules, efficient exploration and a comprehensive understanding of the vast chemical space are of great importance to molecular science and applications in drug design and materials discovery. In this paper, we propose a new framework, ChemFlow, to traverse chemical space through navigating the latent space learned by molecule generative models through flows. We introduce a dynamical system perspective that formulates the problem as learning a vector field that transports the mass of the molecular distribution to the region with desired molecular properties or structure diversity. Under this framework, we unify previous approaches on molecule latent space traversal and optimization and propose alternative competing methods incorporating different physical priors. We validate the efficacy of ChemFlow on molecule manipulation and single- and multi-objective molecule optimization tasks under both supervised and unsupervised molecular discovery settings. Codes and demos are publicly available on GitHub at https://github.com/garywei944/ChemFlow.
Predicting Lung Disease Severity via Image-Based AQI Analysis using Deep Learning Techniques
Authors: Anvita Mahajan, Sayali Mate, Chinmayee Kulkarni, Suraj Sawant
Date: 2024-05-07 00:00:00
Tasks: Transfer Learning

Air pollution is a significant health concern worldwide, contributing to various respiratory diseases. Advances in air quality mapping, driven by the emergence of smart cities and the proliferation of Internet-of-Things sensor devices, have led to an increase in available data, fueling momentum in air pollution forecasting. The objective of this study is to devise an integrated approach for predicting air quality using image data and subsequently assessing lung disease severity based on Air Quality Index (AQI).The aim is to implement an integrated approach by refining existing techniques to improve accuracy in predicting AQI and lung disease severity. The study aims to forecast additional atmospheric pollutants like AQI, PM10, O3, CO, SO2, NO2 in addition to PM2.5 levels. Additionally, the study aims to compare the proposed approach with existing methods to show its effectiveness. The approach used in this paper uses VGG16 model for feature extraction in images and neural network for predicting AQI.In predicting lung disease severity, Support Vector Classifier (SVC) and K-Nearest Neighbors (KNN) algorithms are utilized. The neural network model for predicting AQI achieved training accuracy of 88.54 % and testing accuracy of 87.44%,which was measured using loss function, while the KNN model used for predicting lung disease severity achieved training accuracy of 98.4% and testing accuracy of 97.5% In conclusion, the integrated approach presented in this study forecasts air quality and evaluates lung disease severity, achieving high testing accuracies of 87.44% for AQI and 97.5% for lung disease severity using neural network, KNN, and SVC models. The future scope involves implementing transfer learning and advanced deep learning modules to enhance prediction capabilities. While the current study focuses on India, the objective is to expand its scope to encompass global coverage.
SwiftRL: Towards Efficient Reinforcement Learning on Real Processing-In-Memory Systems
Authors: Kailash Gogineni, Sai Santosh Dayapule, Juan Gómez-Luna, Karthikeya Gogineni, Peng Wei, Tian Lan, Mohammad Sadrosadati, Onur Mutlu, Guru Venkataramani
Date: 2024-05-07 00:00:00
Tasks: CPU, GPU, OpenAI Gym, Q-Learning, reinforcement-learning, Reinforcement Learning (RL)

Reinforcement Learning (RL) trains agents to learn optimal behavior by maximizing reward signals from experience datasets. However, RL training often faces memory limitations, leading to execution latencies and prolonged training times. To overcome this, SwiftRL explores Processing-In-Memory (PIM) architectures to accelerate RL workloads. We achieve near-linear performance scaling by implementing RL algorithms like Tabular Q-learning and SARSA on UPMEM PIM systems and optimizing for hardware. Our experiments on OpenAI GYM environments using UPMEM hardware demonstrate superior performance compared to CPU and GPU implementations.
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion
Authors: Adeesh Kolluru, John R Kitchin
Date: 2024-05-07 00:00:00
Tasks: Denoising

Determining the optimal configuration of adsorbates on a slab (adslab) is pivotal in the exploration of novel catalysts across diverse applications. Traditionally, the quest for the lowest energy adslab configuration involves placing the adsorbate onto the slab followed by an optimization process. Prior methodologies have relied on heuristics, problem-specific intuitions, or brute-force approaches to guide adsorbate placement. In this work, we propose a novel framework for adsorbate placement using denoising diffusion. The model is designed to predict the optimal adsorbate site and orientation corresponding to the lowest energy configuration. Further, we have an end-to-end evaluation framework where diffusion-predicted adslab configuration is optimized with a pretrained machine learning force field and finally evaluated with Density Functional Theory (DFT). Our findings demonstrate an acceleration of up to 5x or 3.5x improvement in accuracy compared to the previous best approach. Given the novelty of this framework and application, we provide insights into the impact of pre-training, model architectures, and conduct extensive experiments to underscore the significance of this approach.
Structure-based drug design by denoising voxel grids
Authors: Pedro O. Pinheiro, Arian Jamasb, Omar Mahmood, Vishnu Sresht, Saeed Saremi
Date: 2024-05-07 00:00:00
Tasks: Denoising, Drug Design

We present VoxBind, a new score-based generative model for 3D molecules conditioned on protein structures. Our approach represents molecules as 3D atomic density grids and leverages a 3D voxel-denoising network for learning and generation. We extend the neural empirical Bayes formalism (Saremi & Hyvarinen, 2019) to the conditional setting and generate structure-conditioned molecules with a two-step procedure: (i) sample noisy molecules from the Gaussian-smoothed conditional distribution with underdamped Langevin MCMC using the learned score function and (ii) estimate clean molecules from the noisy samples with single-step denoising. Compared to the current state of the art, our model is simpler to train, significantly faster to sample from, and achieves better results on extensive in silico benchmarks -- the generated molecules are more diverse, exhibit fewer steric clashes, and bind with higher affinity to protein pockets. The code is available at https://github.com/genentech/voxbind/.