LAPD: Langevin-Assisted Bayesian Active Learning for Physical Discovery

Discovering physical laws from data is a fundamental challenge in scientific research, particularly when high-quality data are scarce or costly to obtain. Traditional methods for identifying dynamical systems often struggle with noise sensitivity, inefficiency in data usage, and the inability to quantify uncertainty effectively. To address these challenges, we propose Langevin-Assisted Active Physical Discovery (LAPD), a Bayesian framework that integrates replica-exchange stochastic gradient Langevin Monte Carlo to simultaneously enable efficient system identification and robust uncertainty quantification (UQ). By balancing gradient-driven exploration in coefficient space and generating an ensemble of candidate models during exploitation, LAPD achieves reliable, uncertainty-aware identification with noisy data. In the face of data scarcity, the probabilistic foundation of LAPD further promotes the integration of active learning (AL) via a hybrid uncertainty-space-filling acquisition function. This strategy sequentially selects informative data to reduce data collection costs while maintaining accuracy. We evaluate LAPD on diverse nonlinear systems such as the Lotka-Volterra, Lorenz, Burgers, and Convection-Diffusion equations, demonstrating its robustness with noisy and limited data as well as superior uncertainty calibration compared to existing methods. The AL extension reduces the required measurements by around 60% for the Lotka-Volterra system and by around 40% for Burgers' equation compared to random data sampling, highlighting its potential for resource-constrained experiments. Our framework establishes a scalable, uncertainty-aware methodology for data-efficient discovery of dynamical systems, with broad applicability to problems where high-fidelity data acquisition is prohibitively expensive.

Model-Free Adversarial Purification via Coarse-To-Fine Tensor Network Representation

Deep neural networks are known to be vulnerable to well-designed adversarial attacks. Although numerous defense strategies have been proposed, many are tailored to the specific attacks or tasks and often fail to generalize across diverse scenarios. In this paper, we propose Tensor Network Purification (TNP), a novel model-free adversarial purification method by a specially designed tensor network decomposition algorithm. TNP depends neither on the pre-trained generative model nor the specific dataset, resulting in strong robustness across diverse adversarial scenarios. To this end, the key challenge lies in relaxing Gaussian-noise assumptions of classical decompositions and accommodating the unknown distribution of adversarial perturbations. Unlike the low-rank representation of classical decompositions, TNP aims to reconstruct the unobserved clean examples from an adversarial example. Specifically, TNP leverages progressive downsampling and introduces a novel adversarial optimization objective to address the challenge of minimizing reconstruction error but without inadvertently restoring adversarial perturbations. Extensive experiments conducted on CIFAR-10, CIFAR-100, and ImageNet demonstrate that our method generalizes effectively across various norm threats, attack types, and tasks, providing a versatile and promising adversarial purification technique.

Exploring Non-Convex Discrete Energy Landscapes: A Langevin-Like Sampler with Replica Exchange

Gradient-based Discrete Samplers (GDSs) are effective for sampling discrete energy landscapes. However, they often stagnate in complex, non-convex settings. To improve exploration, we introduce the Discrete Replica EXchangE Langevin (DREXEL) sampler and its variant with Adjusted Metropolis (DREAM). These samplers use two GDSs at different temperatures and step sizes: one focuses on local exploitation, while the other explores broader energy landscapes. When energy differences are significant, sample swaps occur, which are determined by a mechanism tailored for discrete sampling to ensure detailed balance. Theoretically, we prove both DREXEL and DREAM converge asymptotically to the target energy and exhibit faster mixing than a single GDS. Experiments further confirm their efficiency in exploring non-convex discrete energy landscapes.

LLM Reasoning Engine: Specialized Training for Enhanced Mathematical Reasoning

Large Language Models (LLMs) have shown remarkable performance in various natural language processing tasks but face challenges in mathematical reasoning, where complex problem-solving requires both linguistic understanding and mathematical reasoning skills. Existing approaches to address this challenge often rely on ensemble methods and suffer from the problem of data scarcity in target domains. In this work, we present a novel method to enhance LLMs' capabilities in mathematical reasoning tasks. Motivated by the need to bridge this gap, our approach incorporates a question paraphrase strategy, which aims at diversifying the linguistic forms of mathematical questions to improve generalization. Additionally, specialized training objectives are employed to guide the model's learning process, focusing on enhancing its understanding of mathematical concepts and reasoning processes. We conduct experiments on four datasets using different LLMs, and demonstrate the effectiveness of our approach in improving LLMs' performance on mathematical reasoning tasks. Our findings underscore the significance of our methodology in the advancement of large language models and its potential implications for real-world applications that require mathematical reasoning abilities.

Adversarial Autoencoders in Operator Learning

DeepONets and Koopman autoencoders are two prevalent neural operator architectures. These architectures are autoencoders. An adversarial addition to an autoencoder have improved performance of autoencoders in various areas of machine learning. In this paper, the use an adversarial addition for these two neural operator architectures is studied.

Some Best Practices in Operator Learning

Hyperparameters searches are computationally expensive. This paper studies some general choices of hyperparameters and training methods specifically for operator learning. It considers the architectures DeepONets, Fourier neural operators and Koopman autoencoders for several differential equations to find robust trends. Some options considered are activation functions, dropout and stochastic weight averaging.

Loss Terms and Operator Forms of Koopman Autoencoders

Koopman autoencoders are a prevalent architecture in operator learning. But, the loss functions and the form of the operator vary significantly in the literature. This paper presents a fair and systemic study of these options. Furthermore, it introduces novel loss terms.

DeepONet as a Multi-Operator Extrapolation Model: Distributed Pretraining with Physics-Informed Fine-Tuning

We propose a novel fine-tuning method to achieve multi-operator learning through training a distributed neural operator with diverse function data and then zero-shot fine-tuning the neural network using physics-informed losses for downstream tasks. Operator learning effectively approximates solution operators for PDEs and various PDE-related problems, yet it often struggles to generalize to new tasks. To address this, we investigate fine-tuning a pretrained model, while carefully selecting an initialization that enables rapid adaptation to new tasks with minimal data. Our approach combines distributed learning to integrate data from various operators in pre-training, while physics-informed methods enable zero-shot fine-tuning, minimizing the reliance on downstream data. We investigate standard fine-tuning and Low-Rank Adaptation fine-tuning, applying both to train complex nonlinear target operators that are difficult to learn only using random initialization. Through comprehensive numerical examples, we demonstrate the advantages of our approach, showcasing significant improvements in accuracy. Our findings provide a robust framework for advancing multi-operator learning and highlight the potential of transfer learning techniques in this domain.

An Energy-Based Self-Adaptive Learning Rate for Stochastic Gradient Descent: Enhancing Unconstrained Optimization with VAV method

Optimizing the learning rate remains a critical challenge in machine learning, essential for achieving model stability and efficient convergence. The Vector Auxiliary Variable (VAV) algorithm introduces a novel energy-based self-adjustable learning rate optimization method designed for unconstrained optimization problems. It incorporates an auxiliary variable $r$ to facilitate efficient energy approximation without backtracking while adhering to the unconditional energy dissipation law. Notably, VAV demonstrates superior stability with larger learning rates and achieves faster convergence in the early stage of the training process. Comparative analyses demonstrate that VAV outperforms Stochastic Gradient Descent (SGD) across various tasks. This paper also provides rigorous proof of the energy dissipation law and establishes the convergence of the algorithm under reasonable assumptions. Additionally, $r$ acts as an empirical lower bound of the training loss in practice, offering a novel scheduling approach that further enhances algorithm performance.

LES-SINDy: Laplace-Enhanced Sparse Identification of Nonlinear Dynamical Systems

Sparse Identification of Nonlinear Dynamical Systems (SINDy) is a powerful tool for the data-driven discovery of governing equations. However, it encounters challenges when modeling complex dynamical systems involving high-order derivatives or discontinuities, particularly in the presence of noise. These limitations restrict its applicability across various fields in applied mathematics and physics. To mitigate these, we propose Laplace-Enhanced SparSe Identification of Nonlinear Dynamical Systems (LES-SINDy). By transforming time-series measurements from the time domain to the Laplace domain using the Laplace transform and integration by parts, LES-SINDy enables more accurate approximations of derivatives and discontinuous terms. It also effectively handles unbounded growth functions and accumulated numerical errors in the Laplace domain, thereby overcoming challenges in the identification process. The model evaluation process selects the most accurate and parsimonious dynamical systems from multiple candidates. Experimental results across diverse ordinary and partial differential equations show that LES-SINDy achieves superior robustness, accuracy, and parsimony compared to existing methods.