pwc-archive/papers-with-abstracts huggingface dataset:
Heterogeneous Federated Learning Using Knowledge Codistillation
Authors: Jared Lichtarge, Ehsan Amid, Shankar Kumar, Tien-Ju Yang, Rohan Anil, Rajiv Mathews
Date: 2023-10-04 00:00:00
Tasks: Federated Learning, image-classification, Image Classification, Knowledge Distillation, Language Modeling, Language Modelling

Federated Averaging, and many federated learning algorithm variants which build upon it, have a limitation: all clients must share the same model architecture. This results in unused modeling capacity on many clients, which limits model performance. To address this issue, we propose a method that involves training a small model on the entire pool and a larger model on a subset of clients with higher capacity. The models exchange information bidirectionally via knowledge distillation, utilizing an unlabeled dataset on a server without sharing parameters. We present two variants of our method, which improve upon federated averaging on image classification and language modeling tasks. We show this technique can be useful even if only out-of-domain or limited in-domain distillation data is available. Additionally, the bi-directional knowledge distillation allows for domain transfer between the models when different pool populations introduce domain shift.
Exact and soft boundary conditions in Physics-Informed Neural Networks for the Variable Coefficient Poisson equation
Authors: Sebastian Barschkis
Date: 2023-10-04 00:00:00

Boundary conditions (BCs) are a key component in every Physics-Informed Neural Network (PINN). By defining the solution to partial differential equations (PDEs) along domain boundaries, BCs constrain the underlying boundary value problem (BVP) that a PINN tries to approximate. Without them, unique PDE solutions may not exist and finding approximations with PINNs would be a challenging, if not impossible task. This study examines how soft loss-based and exact distance function-based BC imposition approaches differ when applied in PINNs. The well known variable coefficient Poisson equation serves as the target PDE for all PINN models trained in this work. Besides comparing BC imposition approaches, the goal of this work is to also provide resources on how to implement these PINNs in practice. To this end, Keras models with Tensorflow backend as well as a Python notebook with code examples and step-by-step explanations on how to build soft/exact BC PINNs are published alongside this review.
Joint Design of Protein Sequence and Structure based on Motifs
Authors: Zhenqiao Song, Yunlong Zhao, Yufei Song, Wenxian Shi, Yang Yang, Lei LI
Date: 2023-10-04 00:00:00
Tasks: 3D geometry, Decoder

Designing novel proteins with desired functions is crucial in biology and chemistry. However, most existing work focus on protein sequence design, leaving protein sequence and structure co-design underexplored. In this paper, we propose GeoPro, a method to design protein backbone structure and sequence jointly. Our motivation is that protein sequence and its backbone structure constrain each other, and thus joint design of both can not only avoid nonfolding and misfolding but also produce more diverse candidates with desired functions. To this end, GeoPro is powered by an equivariant encoder for three-dimensional (3D) backbone structure and a protein sequence decoder guided by 3D geometry. Experimental results on two biologically significant metalloprotein datasets, including $\beta$-lactamases and myoglobins, show that our proposed GeoPro outperforms several strong baselines on most metrics. Remarkably, our method discovers novel $\beta$-lactamases and myoglobins which are not present in protein data bank (PDB) and UniProt. These proteins exhibit stable folding and active site environments reminiscent of those of natural proteins, demonstrating their excellent potential to be biologically functional.
Provable Tensor Completion with Graph Information
Authors: Kaidong Wang, Yao Wang, Xiuwu Liao, Shaojie Tang, Can Yang, Deyu Meng
Date: 2023-10-04 00:00:00
Tasks: Tensor Decomposition

Graphs, depicting the interrelations between variables, has been widely used as effective side information for accurate data recovery in various matrix/tensor recovery related applications. In this paper, we study the tensor completion problem with graph information. Current research on graph-regularized tensor completion tends to be task-specific, lacking generality and systematic approaches. Furthermore, a recovery theory to ensure performance remains absent. Moreover, these approaches overlook the dynamic aspects of graphs, treating them as static akin to matrices, even though graphs could exhibit dynamism in tensor-related scenarios. To confront these challenges, we introduce a pioneering framework in this paper that systematically formulates a novel model, theory, and algorithm for solving the dynamic graph regularized tensor completion problem. For the model, we establish a rigorous mathematical representation of the dynamic graph, based on which we derive a new tensor-oriented graph smoothness regularization. By integrating this regularization into a tensor decomposition model based on transformed t-SVD, we develop a comprehensive model simultaneously capturing the low-rank and similarity structure of the tensor. In terms of theory, we showcase the alignment between the proposed graph smoothness regularization and a weighted tensor nuclear norm. Subsequently, we establish assurances of statistical consistency for our model, effectively bridging a gap in the theoretical examination of the problem involving tensor recovery with graph information. In terms of the algorithm, we develop a solution of high effectiveness, accompanied by a guaranteed convergence, to address the resulting model. To showcase the prowess of our proposed model in contrast to established ones, we provide in-depth numerical experiments encompassing synthetic data as well as real-world datasets.
Benign Overfitting and Grokking in ReLU Networks for XOR Cluster Data
Authors: Zhiwei Xu, Yutong Wang, Spencer Frei, Gal Vardi, Wei Hu
Date: 2023-10-04 00:00:00

Neural networks trained by gradient descent (GD) have exhibited a number of surprising generalization behaviors. First, they can achieve a perfect fit to noisy training data and still generalize near-optimally, showing that overfitting can sometimes be benign. Second, they can undergo a period of classical, harmful overfitting -- achieving a perfect fit to training data with near-random performance on test data -- before transitioning ("grokking") to near-optimal generalization later in training. In this work, we show that both of these phenomena provably occur in two-layer ReLU networks trained by GD on XOR cluster data where a constant fraction of the training labels are flipped. In this setting, we show that after the first step of GD, the network achieves 100% training accuracy, perfectly fitting the noisy labels in the training data, but achieves near-random test accuracy. At a later training step, the network achieves near-optimal test accuracy while still fitting the random labels in the training data, exhibiting a "grokking" phenomenon. This provides the first theoretical result of benign overfitting in neural network classification when the data distribution is not linearly separable. Our proofs rely on analyzing the feature learning process under GD, which reveals that the network implements a non-generalizable linear classifier after one step and gradually learns generalizable features in later steps.
Quantifying and mitigating the impact of label errors on model disparity metrics
Authors: Julius Adebayo, Melissa Hall, Bowen Yu, Bobbie Chern
Date: 2023-10-04 00:00:00

Errors in labels obtained via human annotation adversely affect a model's performance. Existing approaches propose ways to mitigate the effect of label error on a model's downstream accuracy, yet little is known about its impact on a model's disparity metrics. Here we study the effect of label error on a model's disparity metrics. We empirically characterize how varying levels of label error, in both training and test data, affect these disparity metrics. We find that group calibration and other metrics are sensitive to train-time and test-time label error -- particularly for minority groups. This disparate effect persists even for models trained with noise-aware algorithms. To mitigate the impact of training-time label error, we present an approach to estimate the influence of a training input's label on a model's group disparity metric. We empirically assess the proposed approach on a variety of datasets and find significant improvement, compared to alternative approaches, in identifying training inputs that improve a model's disparity metric. We complement the approach with an automatic relabel-and-finetune scheme that produces updated models with, provably, improved group calibration error.
Parameterized Convex Minorant for Objective Function Approximation in Amortized Optimization
Authors: Jinrae Kim, Youdan Kim
Date: 2023-10-04 00:00:00
Tasks: Model Predictive Control

Parameterized convex minorant (PCM) method is proposed for the approximation of the objective function in amortized optimization. In the proposed method, the objective function approximator is expressed by the sum of a PCM and a nonnegative gap function, where the objective function approximator is bounded from below by the PCM convex in the optimization variable. The proposed objective function approximator is a universal approximator for continuous functions, and the global minimizer of the PCM attains the global minimum of the objective function approximator. Therefore, the global minimizer of the objective function approximator can be obtained by a single convex optimization. As a realization of the proposed method, extended parameterized log-sum-exp network is proposed by utilizing a parameterized log-sum-exp network as the PCM. Numerical simulation is performed for parameterized non-convex objective function approximation and for learning-based nonlinear model predictive control to demonstrate the performance and characteristics of the proposed method. The simulation results support that the proposed method can be used to learn objective functions and to find a global minimizer reliably and quickly by using convex optimization algorithms.
A Recipe for Improved Certifiable Robustness
Authors: Kai Hu, Klas Leino, Zifan Wang, Matt Fredrikson
Date: 2023-10-04 00:00:00
Tasks: Data Augmentation

Recent studies have highlighted the potential of Lipschitz-based methods for training certifiably robust neural networks against adversarial attacks. A key challenge, supported both theoretically and empirically, is that robustness demands greater network capacity and more data than standard training. However, effectively adding capacity under stringent Lipschitz constraints has proven more difficult than it may seem, evident by the fact that state-of-the-art approach tend more towards \emph{underfitting} than overfitting. Moreover, we posit that a lack of careful exploration of the design space for Lipshitz-based approaches has left potential performance gains on the table. In this work, we provide a more comprehensive evaluation to better uncover the potential of Lipschitz-based certification methods. Using a combination of novel techniques, design optimizations, and synthesis of prior work, we are able to significantly improve the state-of-the-art VRA for deterministic certification on a variety of benchmark datasets, and over a range of perturbation sizes. Of particular note, we discover that the addition of large ``Cholesky-orthogonalized residual dense'' layers to the end of existing state-of-the-art Lipschitz-controlled ResNet architectures is especially effective for increasing network capacity and performance. Combined with filtered generative data augmentation, our final results further the state of the art deterministic VRA by up to 8.5 percentage points\footnote{Code is available at \url{https://github.com/hukkai/liresnet}}.
Ophiuchus: Scalable Modeling of Protein Structures through Hierarchical Coarse-graining SO(3)-Equivariant Autoencoders
Authors: Allan dos Santos Costa, Ilan Mitnikov, Mario Geiger, Manvitha Ponnapati, Tess Smidt, Joseph Jacobson
Date: 2023-10-04 00:00:00
Tasks: Denoising

Three-dimensional native states of natural proteins display recurring and hierarchical patterns. Yet, traditional graph-based modeling of protein structures is often limited to operate within a single fine-grained resolution, and lacks hourglass neural architectures to learn those high-level building blocks. We narrow this gap by introducing Ophiuchus, an SO(3)-equivariant coarse-graining model that efficiently operates on all-atom protein structures. Our model departs from current approaches that employ graph modeling, instead focusing on local convolutional coarsening to model sequence-motif interactions with efficient time complexity in protein length. We measure the reconstruction capabilities of Ophiuchus across different compression rates, and compare it to existing models. We examine the learned latent space and demonstrate its utility through conformational interpolation. Finally, we leverage denoising diffusion probabilistic models (DDPM) in the latent space to efficiently sample protein structures. Our experiments demonstrate Ophiuchus to be a scalable basis for efficient protein modeling and generation.
Learning to Reach Goals via Diffusion
Authors: Vineet Jain, Siamak Ravanbakhsh
Date: 2023-10-04 00:00:00
Tasks: Computational Efficiency, Decision Making, Denoising, Offline RL, Sequential Decision Making

We present a novel perspective on goal-conditioned reinforcement learning by framing it within the context of denoising diffusion models. Analogous to the diffusion process, where Gaussian noise is used to create random trajectories that walk away from the data manifold, we construct trajectories that move away from potential goal states. We then learn a goal-conditioned policy to reverse these deviations, analogous to the score function. This approach, which we call Merlin, can reach specified goals from arbitrary initial states without learning a separate value function. In contrast to recent works utilizing diffusion models in offline RL, Merlin stands out as the first method to perform diffusion in the state space, requiring only one ``denoising" iteration per environment step. We experimentally validate our approach in various offline goal-reaching tasks, demonstrating substantial performance enhancements compared to state-of-the-art methods while improving computational efficiency over other diffusion-based RL methods by an order of magnitude. Our results suggest that this perspective on diffusion for RL is a simple and scalable approach for sequential decision making.
Towards an Interpretable Representation of Speaker Identity via Perceptual Voice Qualities
Authors: Robin Netzorg, Bohan Yu, Andrea Guzman, Peter Wu, Luna McNulty, Gopala Anumanchipalli
Date: 2023-10-04 00:00:00
Tasks: Sentence

Unlike other data modalities such as text and vision, speech does not lend itself to easy interpretation. While lay people can understand how to describe an image or sentence via perception, non-expert descriptions of speech often end at high-level demographic information, such as gender or age. In this paper, we propose a possible interpretable representation of speaker identity based on perceptual voice qualities (PQs). By adding gendered PQs to the pathology-focused Consensus Auditory-Perceptual Evaluation of Voice (CAPE-V) protocol, our PQ-based approach provides a perceptual latent space of the character of adult voices that is an intermediary of abstraction between high-level demographics and low-level acoustic, physical, or learned representations. Contrary to prior belief, we demonstrate that these PQs are hearable by ensembles of non-experts, and further demonstrate that the information encoded in a PQ-based representation is predictable by various speech representations.
DON-LSTM: Multi-Resolution Learning with DeepONets and Long Short-Term Memory Neural Networks
Authors: Katarzyna Michałowska, Somdatta Goswami, George Em Karniadakis, Signe Riemer-Sørensen
Date: 2023-10-03 00:00:00

Deep operator networks (DeepONets, DONs) offer a distinct advantage over traditional neural networks in their ability to be trained on multi-resolution data. This property becomes especially relevant in real-world scenarios where high-resolution measurements are difficult to obtain, while low-resolution data is more readily available. Nevertheless, DeepONets alone often struggle to capture and maintain dependencies over long sequences compared to other state-of-the-art algorithms. We propose a novel architecture, named DON-LSTM, which extends the DeepONet with a long short-term memory network (LSTM). Combining these two architectures, we equip the network with explicit mechanisms to leverage multi-resolution data, as well as capture temporal dependencies in long sequences. We test our method on long-time-evolution modeling of multiple non-linear systems and show that the proposed multi-resolution DON-LSTM achieves significantly lower generalization error and requires fewer high-resolution samples compared to its vanilla counterparts.
ResidualTransformer: Residual Low-Rank Learning with Weight-Sharing for Transformer Layers
Authors: Yiming Wang, Jinyu Li
Date: 2023-10-03 00:00:00
Tasks: speech-recognition, Speech Recognition

Memory constraint of always-on devices is one of the major concerns when deploying speech processing models on these devices. While larger models trained with sufficiently large amount of data generally perform better, making them fit in the device memory is a demanding challenge. In this paper, we aim to reduce model size by reparameterizing model weights across Transformer encoder layers and assuming a special weight composition and structure. More specifically, inspired by ResNet and the more recent LoRA work, we propose an approach named ResidualTransformer, where each weight matrix in a Transformer layer comprises 1) a shared full-rank component with its adjacent layers, and 2) a unique low-rank component to itself. The low-rank matrices only account for a small amount of model size increase. In addition, we add diagonal weight matrices to improve modeling capacity of the low-rank matrices. Experiments of our 10k-hour speech recognition and speech translation tasks show that the Transformer encoder size can be reduced by ~3X with very slight performance degradation.
OCU-Net: A Novel U-Net Architecture for Enhanced Oral Cancer Segmentation
Authors: Ahmed Albishri, Syed Jawad Hussain Shah, Yugyung Lee, Rong Wang
Date: 2023-10-03 00:00:00
Tasks: Image Segmentation, Segmentation, Semantic Segmentation

Accurate detection of oral cancer is crucial for improving patient outcomes. However, the field faces two key challenges: the scarcity of deep learning-based image segmentation research specifically targeting oral cancer and the lack of annotated data. Our study proposes OCU-Net, a pioneering U-Net image segmentation architecture exclusively designed to detect oral cancer in hematoxylin and eosin (H&E) stained image datasets. OCU-Net incorporates advanced deep learning modules, such as the Channel and Spatial Attention Fusion (CSAF) module, a novel and innovative feature that emphasizes important channel and spatial areas in H&E images while exploring contextual information. In addition, OCU-Net integrates other innovative components such as Squeeze-and-Excite (SE) attention module, Atrous Spatial Pyramid Pooling (ASPP) module, residual blocks, and multi-scale fusion. The incorporation of these modules showed superior performance for oral cancer segmentation for two datasets used in this research. Furthermore, we effectively utilized the efficient ImageNet pre-trained MobileNet-V2 model as a backbone of our OCU-Net to create OCU-Netm, an enhanced version achieving state-of-the-art results. Comprehensive evaluation demonstrates that OCU-Net and OCU-Netm outperformed existing segmentation methods, highlighting their precision in identifying cancer cells in H&E images from OCDC and ORCA datasets.
Splitting the Difference on Adversarial Training
Authors: Matan Levi, Aryeh Kontorovich
Date: 2023-10-03 00:00:00

The existence of adversarial examples points to a basic weakness of deep neural networks. One of the most effective defenses against such examples, adversarial training, entails training models with some degree of robustness, usually at the expense of a degraded natural accuracy. Most adversarial training methods aim to learn a model that finds, for each class, a common decision boundary encompassing both the clean and perturbed examples. In this work, we take a fundamentally different approach by treating the perturbed examples of each class as a separate class to be learned, effectively splitting each class into two classes: "clean" and "adversarial." This split doubles the number of classes to be learned, but at the same time considerably simplifies the decision boundaries. We provide a theoretical plausibility argument that sheds some light on the conditions under which our approach can be expected to be beneficial. Likewise, we empirically demonstrate that our method learns robust models while attaining optimal or near-optimal natural accuracy, e.g., on CIFAR-10 we obtain near-optimal natural accuracy of $95.01\%$ alongside significant robustness across multiple tasks. The ability to achieve such near-optimal natural accuracy, while maintaining a significant level of robustness, makes our method applicable to real-world applications where natural accuracy is at a premium. As a whole, our main contribution is a general method that confers a significant level of robustness upon classifiers with only minor or negligible degradation of their natural accuracy.
ML4EJ: Decoding the Role of Urban Features in Shaping Environmental Injustice Using Interpretable Machine Learning
Authors: Yu-Hsuan Ho, Zhewei Liu, Cheng-Chun Lee, Ali Mostafavi
Date: 2023-10-03 00:00:00
Tasks: Feature Importance, Interpretable Machine Learning

Understanding the key factors shaping environmental hazard exposures and their associated environmental injustice issues is vital for formulating equitable policy measures. Traditional perspectives on environmental injustice have primarily focused on the socioeconomic dimensions, often overlooking the influence of heterogeneous urban characteristics. This limited view may obstruct a comprehensive understanding of the complex nature of environmental justice and its relationship with urban design features. To address this gap, this study creates an interpretable machine learning model to examine the effects of various urban features and their non-linear interactions to the exposure disparities of three primary hazards: air pollution, urban heat, and flooding. The analysis trains and tests models with data from six metropolitan counties in the United States using Random Forest and XGBoost. The performance is used to measure the extent to which variations of urban features shape disparities in environmental hazard levels. In addition, the analysis of feature importance reveals features related to social-demographic characteristics as the most prominent urban features that shape hazard extent. Features related to infrastructure distribution and land cover are relatively important for urban heat and air pollution exposure respectively. Moreover, we evaluate the models' transferability across different regions and hazards. The results highlight limited transferability, underscoring the intricate differences among hazards and regions and the way in which urban features shape hazard exposures. The insights gleaned from this study offer fresh perspectives on the relationship among urban features and their interplay with environmental hazard exposure disparities, informing the development of more integrated urban design policies to enhance social equity and environmental injustice issues.