pwc-archive/papers-with-abstracts huggingface dataset:
Guarantees of a Preconditioned Subgradient Algorithm for Overparameterized Asymmetric Low-rank Matrix Recovery
Authors: Paris Giampouras, HanQin Cai, Rene Vidal
Date: 2024-10-22 00:00:00

In this paper, we focus on a matrix factorization-based approach to recover low-rank {\it asymmetric} matrices from corrupted measurements. We propose an {\it Overparameterized Preconditioned Subgradient Algorithm (OPSA)} and provide, for the first time in the literature, linear convergence rates independent of the rank of the sought asymmetric matrix in the presence of gross corruptions. Our work goes beyond existing results in preconditioned-type approaches addressing their current limitation, i.e., the lack of convergence guarantees in the case of {\it asymmetric matrices of unknown rank}. By applying our approach to (robust) matrix sensing, we highlight its merits when the measurement operator satisfies a mixed-norm restricted isometry property. Lastly, we present extensive numerical experiments that validate our theoretical results and demonstrate the effectiveness of our approach for different levels of overparameterization and outlier corruptions.
Klein Model for Hyperbolic Neural Networks
Authors: Yidan Mao, Jing Gu, Marcus C. Werner, Dongmian Zou
Date: 2024-10-22 00:00:00
Tasks: model

Hyperbolic neural networks (HNNs) have been proved effective in modeling complex data structures. However, previous works mainly focused on the Poincar\'e ball model and the hyperboloid model as coordinate representations of the hyperbolic space, often neglecting the Klein model. Despite this, the Klein model offers its distinct advantages thanks to its straight-line geodesics, which facilitates the well-known Einstein midpoint construction, previously leveraged to accompany HNNs in other models. In this work, we introduce a framework for hyperbolic neural networks based on the Klein model. We provide detailed formulation for representing useful operations using the Klein model. We further study the Klein linear layer and prove that the "tangent space construction" of the scalar multiplication and parallel transport are exactly the Einstein scalar multiplication and the Einstein addition, analogous to the M\"obius operations used in the Poincar\'e ball model. We show numerically that the Klein HNN performs on par with the Poincar\'e ball model, providing a third option for HNN that works as a building block for more complicated architectures.
Masked Clinical Modelling: A Framework for Synthetic and Augmented Survival Data Generation
Authors: Nicholas I-Hsien Kuo, Blanca Gallego, Louisa Jorm
Date: 2024-10-22 00:00:00
Tasks: Data Augmentation, Language Modelling, Survival Analysis

Access to real clinical data is often restricted due to privacy obligations, creating significant barriers for healthcare research. Synthetic datasets provide a promising solution, enabling secure data sharing and model development. However, most existing approaches focus on data realism rather than utility -- ensuring that models trained on synthetic data yield clinically meaningful insights comparable to those trained on real data. In this paper, we present Masked Clinical Modelling (MCM), a framework inspired by masked language modelling, designed for both data synthesis and conditional data augmentation. We evaluate this prototype on the WHAS500 dataset using Cox Proportional Hazards models, focusing on the preservation of hazard ratios as key clinical metrics. Our results show that data generated using the MCM framework improves both discrimination and calibration in survival analysis, outperforming existing methods. MCM demonstrates strong potential to support survival data analysis and broader healthcare applications.
Test-time Adversarial Defense with Opposite Adversarial Path and High Attack Time Cost
Authors: Cheng-Han Yeh, Kuanchun Yu, Chun-Shien Lu
Date: 2024-10-22 00:00:00
Tasks: Adversarial Defense, Denoising

Deep learning models are known to be vulnerable to adversarial attacks by injecting sophisticated designed perturbations to input data. Training-time defenses still exhibit a significant performance gap between natural accuracy and robust accuracy. In this paper, we investigate a new test-time adversarial defense method via diffusion-based recovery along opposite adversarial paths (OAPs). We present a purifier that can be plugged into a pre-trained model to resist adversarial attacks. Different from prior arts, the key idea is excessive denoising or purification by integrating the opposite adversarial direction with reverse diffusion to push the input image further toward the opposite adversarial direction. For the first time, we also exemplify the pitfall of conducting AutoAttack (Rand) for diffusion-based defense methods. Through the lens of time complexity, we examine the trade-off between the effectiveness of adaptive attack and its computation complexity against our defense. Experimental evaluation along with time cost analysis verifies the effectiveness of the proposed method.
Curriculum Reinforcement Learning for Complex Reward Functions
Authors: Kilian Freitag, Kristian Ceder, Rita Laezza, Knut Åkesson, Morteza Haghir Chehreghani
Date: 2024-10-22 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL), Robot Navigation

Reinforcement learning (RL) has emerged as a powerful tool for tackling control problems, but its practical application is often hindered by the complexity arising from intricate reward functions with multiple terms. The reward hypothesis posits that any objective can be encapsulated in a scalar reward function, yet balancing individual, potentially adversarial, reward terms without exploitation remains challenging. To overcome the limitations of traditional RL methods, which often require precise balancing of competing reward terms, we propose a two-stage reward curriculum that first maximizes a simple reward function and then transitions to the full, complex reward. We provide a method based on how well an actor fits a critic to automatically determine the transition point between the two stages. Additionally, we introduce a flexible replay buffer that enables efficient phase transfer by reusing samples from one stage in the next. We evaluate our method on the DeepMind control suite, modified to include an additional constraint term in the reward definitions. We further evaluate our method in a mobile robot scenario with even more competing reward terms. In both settings, our two-stage reward curriculum achieves a substantial improvement in performance compared to a baseline trained without curriculum. Instead of exploiting the constraint term in the reward, it is able to learn policies that balance task completion and constraint satisfaction. Our results demonstrate the potential of two-stage reward curricula for efficient and stable RL in environments with complex rewards, paving the way for more robust and adaptable robotic systems in real-world applications.
Efficient Frequency Selective Surface Analysis via End-to-End Model-Based Learning
Authors: Cheima Hammami, Lucas Polo-López, Luc Le Magoarou
Date: 2024-10-22 00:00:00
Tasks: Computational Efficiency, Deep Learning

This paper introduces an innovative end-to-end model-based deep learning approach for efficient electromagnetic analysis of high-dimensional frequency selective surfaces (FSS). Unlike traditional data-driven methods that require large datasets, this approach combines physical insights from equivalent circuit models with deep learning techniques to significantly reduce model complexity and enhance prediction accuracy. Compared to previously introduced model-based learning approaches, the proposed method is trained end-to-end from the physical structure of the FSS (geometric parameters) to its electromagnetic response (S-parameters). Additionally, an improvement in phase prediction accuracy through a modified loss function is presented. Comparisons with direct models, including deep neural networks (DNN) and radial basis function networks (RBFN), demonstrate the superiority of the model-based approach in terms of computational efficiency, model size, and generalization capability.
Theoretical Convergence Guarantees for Variational Autoencoders
Authors: Sobihan Surendran, Antoine Godichon-Baggioni, Sylvain Le Corff
Date: 2024-10-22 00:00:00

Variational Autoencoders (VAE) are popular generative models used to sample from complex data distributions. Despite their empirical success in various machine learning tasks, significant gaps remain in understanding their theoretical properties, particularly regarding convergence guarantees. This paper aims to bridge that gap by providing non-asymptotic convergence guarantees for VAE trained using both Stochastic Gradient Descent and Adam algorithms.We derive a convergence rate of $\mathcal{O}(\log n / \sqrt{n})$, where $n$ is the number of iterations of the optimization algorithm, with explicit dependencies on the batch size, the number of variational samples, and other key hyperparameters. Our theoretical analysis applies to both Linear VAE and Deep Gaussian VAE, as well as several VAE variants, including $\beta$-VAE and IWAE. Additionally, we empirically illustrate the impact of hyperparameters on convergence, offering new insights into the theoretical understanding of VAE training.
LLM-Assisted Red Teaming of Diffusion Models through "Failures Are Fated, But Can Be Faded"
Authors: Som Sagar, Aditya Taparia, Ransalu Senanayake
Date: 2024-10-22 00:00:00
Tasks: Deep Reinforcement Learning, Red Teaming

In large deep neural networks that seem to perform surprisingly well on many tasks, we also observe a few failures related to accuracy, social biases, and alignment with human values, among others. Therefore, before deploying these models, it is crucial to characterize this failure landscape for engineers to debug or audit models. Nevertheless, it is infeasible to exhaustively test for all possible combinations of factors that could lead to a model's failure. In this paper, we improve the "Failures are fated, but can be faded" framework (arXiv:2406.07145)--a post-hoc method to explore and construct the failure landscape in pre-trained generative models--with a variety of deep reinforcement learning algorithms, screening tests, and LLM-based rewards and state generation. With the aid of limited human feedback, we then demonstrate how to restructure the failure landscape to be more desirable by moving away from the discovered failure modes. We empirically demonstrate the effectiveness of the proposed method on diffusion models. We also highlight the strengths and weaknesses of each algorithm in identifying failure modes.
Co-training partial domain adaptation networks for industrial Fault Diagnosis
Authors: Gecheng Chen
Date: 2024-10-22 00:00:00
Tasks: Domain Adaptation, Fault Diagnosis, Partial Domain Adaptation

The partial domain adaptation (PDA) challenge is a prevalent issue in industrial fault diagnosis. Drawing inspiration from traditional classification settings where such partial challenge is not a concern, we propose a novel PDA framework called Interactive Residual Domain Adaptation Networks (IRDAN), which introduces domain-wise models for each domain to provide a new perspective for the PDA challenge. Each domain-wise model is equipped with a residual domain adaptation (RDA) block to mitigate the ADP problem. Additionally, we introduce a confident information flow via an interactive learning strategy, training the modules of IRDAN sequentially to avoid cross-interference. We also establish a reliable stopping criterion for selecting the best-performing model, ensuring practical usability in real-world applications. Experiments have demonstrated the superior performance of the proposed IRDAN.
Learning Partial Graph Matching via Optimal Partial Transport
Authors: Gathika Ratnayaka, James Nichols, Qing Wang
Date: 2024-10-22 00:00:00
Tasks: Graph Matching

Partial graph matching extends traditional graph matching by allowing some nodes to remain unmatched, enabling applications in more complex scenarios. However, this flexibility introduces additional complexity, as both the subset of nodes to match and the optimal mapping must be determined. While recent studies have explored deep learning techniques for partial graph matching, a significant limitation remains: the absence of an optimization objective that fully captures the problem's intrinsic nature while enabling efficient solutions. In this paper, we propose a novel optimization framework for partial graph matching, inspired by optimal partial transport. Our approach formulates an objective that enables partial assignments while incorporating matching biases, using weighted total variation as the divergence function to guarantee optimal partial assignments. Our method can achieve efficient, exact solutions within cubic worst case time complexity. Our contributions are threefold: (i) we introduce a novel optimization objective that balances matched and unmatched nodes; (ii) we establish a connection between partial graph matching and linear sum assignment problem, enabling efficient solutions; (iii) we propose a deep graph matching architecture with a novel partial matching loss, providing an end-to-end solution. The empirical evaluations on standard graph matching benchmarks demonstrate the efficacy of the proposed approach.
ClimaQA: An Automated Evaluation Framework for Climate Foundation Models
Authors: Veeramakali Vignesh Manivannan, Yasaman Jafari, Srikar Eranky, Spencer Ho, Rose Yu, Duncan Watson-Parris, Yian Ma, Leon Bergen, Taylor Berg-Kirkpatrick
Date: 2024-10-22 00:00:00

The use of foundation models in climate science has recently gained significant attention. However, a critical issue remains: the lack of a comprehensive evaluation framework capable of assessing the quality and scientific validity of model outputs. To address this issue, we develop ClimaGen (Climate QA Generator), an automated algorithmic framework that generates question-answer pairs from graduate textbooks with climate scientists in the loop. As a result, we present ClimaQA-Gold, an expert-annotated benchmark dataset alongside ClimaQA-Silver, a large-scale, comprehensive synthetic QA dataset for climate science. Finally, we develop evaluation strategies and compare different Large Language Models (LLMs) on our benchmarks. Our results offer novel insights into various approaches used to enhance climate foundation models.
Hyperboloid GPLVM for Discovering Continuous Hierarchies via Nonparametric Estimation
Authors: Koshi Watanabe, Keisuke Maeda, Takahiro Ogawa, Miki Haseyama
Date: 2024-10-22 00:00:00
Tasks: Bayesian Inference, Dimensionality Reduction, Riemannian optimization

Dimensionality reduction (DR) offers a useful representation of complex high-dimensional data. Recent DR methods focus on hyperbolic geometry to derive a faithful low-dimensional representation of hierarchical data. However, existing methods are based on neighbor embedding, frequently ruining the continual relation of the hierarchies. This paper presents hyperboloid Gaussian process (GP) latent variable models (hGP-LVMs) to embed high-dimensional hierarchical data with implicit continuity via nonparametric estimation. We adopt generative modeling using the GP, which brings effective hierarchical embedding and executes ill-posed hyperparameter tuning. This paper presents three variants that employ original point, sparse point, and Bayesian estimations. We establish their learning algorithms by incorporating the Riemannian optimization and active approximation scheme of GP-LVM. For Bayesian inference, we further introduce the reparameterization trick to realize Bayesian latent variable learning. In the last part of this paper, we apply hGP-LVMs to several datasets and show their ability to represent high-dimensional hierarchies in low-dimensional spaces.
Governing equation discovery of a complex system from snapshots
Authors: Qunxi Zhu, Bolin Zhao, Jingdong Zhang, Peiyang Li, Wei Lin
Date: 2024-10-22 00:00:00
Tasks: Density Estimation, Equation Discovery

Complex systems in physics, chemistry, and biology that evolve over time with inherent randomness are typically described by stochastic differential equations (SDEs). A fundamental challenge in science and engineering is to determine the governing equations of a complex system from snapshot data. Traditional equation discovery methods often rely on stringent assumptions, such as the availability of the trajectory information or time-series data, and the presumption that the underlying system is deterministic. In this work, we introduce a data-driven, simulation-free framework, called Sparse Identification of Differential Equations from Snapshots (SpIDES), that discovers the governing equations of a complex system from snapshots by utilizing the advanced machine learning techniques to perform three essential steps: probability flow reconstruction, probability density estimation, and Bayesian sparse identification. We validate the effectiveness and robustness of SpIDES by successfully identifying the governing equation of an over-damped Langevin system confined within two potential wells. By extracting interpretable drift and diffusion terms from the SDEs, our framework provides deeper insights into system dynamics, enhances predictive accuracy, and facilitates more effective strategies for managing and simulating stochastic systems.
Lower Bounds for Time-Varying Kernelized Bandits
Authors: Xu Cai, Jonathan Scarlett
Date: 2024-10-22 00:00:00

The optimization of black-box functions with noisy observations is a fundamental problem with widespread applications, and has been widely studied under the assumption that the function lies in a reproducing kernel Hilbert space (RKHS). This problem has been studied extensively in the stationary setting, and near-optimal regret bounds are known via developments in both upper and lower bounds. In this paper, we consider non-stationary scenarios, which are crucial for certain applications but are currently less well-understood. Specifically, we provide the first algorithm-independent lower bounds, where the time variations are subject satisfying a total variation budget according to some function norm. Under $\ell_{\infty}$-norm variations, our bounds are found to be close to an existing upper bound (Hong et al., 2023). Under RKHS norm variations, the upper and lower bounds are still reasonably close but with more of a gap, raising the interesting open question of whether non-minor improvements in the upper bound are possible.
Methods of improving LLM training stability
Authors: Oleg Rybakov, Mike Chrzanowski, Peter Dykas, Jinze Xue, Ben Lanir
Date: 2024-10-22 00:00:00
Tasks: Small Language Model

Training stability of large language models(LLMs) is an important research topic. Reproducing training instabilities can be costly, so we use a small language model with 830M parameters and experiment with higher learning rates to force models to diverge. One of the sources of training instability is the growth of logits in attention layers. We extend the focus of the previous work and look not only at the magnitude of the logits but at all outputs of linear layers in the Transformer block. We observe that with a high learning rate the L2 norm of all linear layer outputs can grow with each training step and the model diverges. Specifically we observe that QKV, Proj and FC2 layers have the largest growth of the output magnitude. This prompts us to explore several options: 1) apply layer normalization not only after QK layers but also after Proj and FC2 layers too; 2) apply layer normalization after the QKV layer (and remove pre normalization). 3) apply QK layer normalization together with softmax capping. We show that with the last two methods we can increase learning rate by 1.5x (without model divergence) in comparison to an approach based on QK layer normalization only. Also we observe significant perplexity improvements for all three methods in comparison to the baseline model.
Efficient Antibody Structure Refinement Using Energy-Guided SE(3) Flow Matching
Authors: Jiying Zhang, Zijing Liu, Shengyuan Bai, He Cao, Yu Li, Lei Zhang
Date: 2024-10-22 00:00:00
Tasks: Specificity

Antibodies are proteins produced by the immune system that recognize and bind to specific antigens, and their 3D structures are crucial for understanding their binding mechanism and designing therapeutic interventions. The specificity of antibody-antigen binding predominantly depends on the complementarity-determining regions (CDR) within antibodies. Despite recent advancements in antibody structure prediction, the quality of predicted CDRs remains suboptimal. In this paper, we develop a novel antibody structure refinement method termed FlowAB based on energy-guided flow matching. FlowAB adopts the powerful deep generative method SE(3) flow matching and simultaneously incorporates important physical prior knowledge into the flow model to guide the generation process. The extensive experiments demonstrate that FlowAB can significantly improve the antibody CDR structures. It achieves new state-of-the-art performance on the antibody structure prediction task when used in conjunction with an appropriate prior model while incurring only marginal computational overhead. This advantage makes FlowAB a practical tool in antibody engineering.
Linear Partial Gromov-Wasserstein Embedding
Authors: Yikun Bai, Abihith Kothapalli, Hengrong Du, Rocio Diaz Martin, Soheil Kolouri
Date: 2024-10-22 00:00:00
Tasks: Computational Efficiency

The Gromov-Wasserstein (GW) problem, a variant of the classical optimal transport (OT) problem, has attracted growing interest in the machine learning and data science communities due to its ability to quantify similarity between measures in different metric spaces. However, like the classical OT problem, GW imposes an equal mass constraint between measures, which restricts its application in many machine learning tasks. To address this limitation, the partial Gromov-Wasserstein (PGW) problem has been introduced. It relaxes the equal mass constraint, allowing the comparison of general positive Radon measures. Despite this, both GW and PGW face significant computational challenges due to their non-convex nature. To overcome these challenges, we propose the linear partial Gromov-Wasserstein (LPGW) embedding, a linearized embedding technique for the PGW problem. For $K$ different metric measure spaces, the pairwise computation of the PGW distance requires solving the PGW problem ${O}(K^2)$ times. In contrast, the proposed linearization technique reduces this to ${O}(K)$ times. Similar to the linearization technique for the classical OT problem, we prove that LPGW defines a valid metric for metric measure spaces. Finally, we demonstrate the effectiveness of LPGW in practical applications such as shape retrieval and learning with transport-based embeddings, showing that LPGW preserves the advantages of PGW in partial matching while significantly enhancing computational efficiency. The code is available at https://github.com/mint-vu/Linearized_Partial_Gromov_Wasserstein.