Surface-subsurface flow models for hydrological applications solve a coupled multiphysics problem. This usually consists of some form of the Richards and shallow water equations. A typical setup couples these two nonlinear partial differential equations in a partitioned approach via boundary conditions. Full interaction between the subsolvers is ensured by an iterative coupling procedure. This can be accelerated using relaxation. In this paper, we apply continuous and fully discrete linear analysis techniques to study an idealized, linear, 1D-0D version of a surface-subsurface model. These result in explicit expressions for the convergence factor and an optimal relaxation parameter, depending on material and discretization parameters. We test our analysis results numerically for fully nonlinear 2D-1D experiments based on existing benchmark problems. The linear analysis can explain fast convergence of iterations observed in practice for different materials and test cases, even though we are not able to capture various nonlinear effects.
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Understanding transition pathways between meta-stable states in molecular systems is crucial to advance material design and drug discovery. However, unbiased molecular dynamics simulations are computationally infeasible due to the high energy barriers separating these states. Although recent machine learning techniques offer potential solutions, they are often limited to simple systems or rely on collective variables (CVs) derived from costly domain expertise. In this paper, we introduce a novel approach that trains diffusion path samplers (DPS) for transition path sampling (TPS) without the need for CVs. We recast the problem as an amortized sampling of the target path measure, minimizing the log-variance divergence between the path measure induced by our DPS and the target path measure. To ensure scalability for high-dimensional tasks, we introduce (1) a new off-policy training objective based on learning control variates with replay buffers and (2) a scale-based equivariant parameterization of the bias forces. We evaluate our approach, coined TPS-DPS, on a synthetic double-well potential and three peptides: Alanine Dipeptide, Polyproline Helix, and Chignolin. Results show that our approach produces more realistic and diverse transition pathways compared to existing baselines.
Segmented regression models offer model flexibility and interpretability as compared to the global parametric and the nonparametric models, and yet are challenging in both estimation and inference. We consider a four-regime segmented model for temporally dependent data with segmenting boundaries depending on multivariate covariates with non-diminishing boundary effects. A mixed integer quadratic programming algorithm is formulated to facilitate the least square estimation of the regression and the boundary parameters. The rates of convergence and the asymptotic distributions of the least square estimators are obtained for the regression and the boundary coefficients, respectively. We propose a smoothed regression bootstrap to facilitate inference on the parameters and a model selection procedure to select the most suitable model within the model class with at most four segments. Numerical simulations and a case study on air pollution in Beijing are conducted to demonstrate the proposed approach, which shows that the segmented models with three or four regimes are suitable for the modeling of the meteorological effects on the PM2.5 concentration.
We study a broad class of models called semiparametric spatial point processes where the first-order intensity function contains both a parametric component and a nonparametric component. We propose a novel, spatial cross-fitting estimator of the parametric component based on random thinning, a common simulation technique in point processes. The proposed estimator is shown to be consistent and in many settings, asymptotically Normal. Also, we generalize the notion of semiparametric efficiency lower bound in i.i.d. settings to spatial point processes and show that the proposed estimator achieves the efficiency lower bound if the process is Poisson. Next, we present a new spatial kernel regression estimator that can estimate the nonparametric component of the intensity function at the desired rates for inference. Despite the dependence induced by the point process, we show that our estimator can be computed using existing software for generalized partial linear models in i.i.d. settings. We conclude with a small simulation study and a re-analysis of the spatial distribution of rainforest trees.
Recent advancements in diffusion models have been effective in learning data priors for solving inverse problems. They leverage diffusion sampling steps for inducing a data prior while using a measurement guidance gradient at each step to impose data consistency. For general inverse problems, approximations are needed when an unconditionally trained diffusion model is used since the measurement likelihood is intractable, leading to inaccurate posterior sampling. In other words, due to their approximations, these methods fail to preserve the generation process on the data manifold defined by the diffusion prior, leading to artifacts in applications such as image restoration. To enhance the performance and robustness of diffusion models in solving inverse problems, we propose Diffusion State-Guided Projected Gradient (DiffStateGrad), which projects the measurement gradient onto a subspace that is a low-rank approximation of an intermediate state of the diffusion process. DiffStateGrad, as a module, can be added to a wide range of diffusion-based inverse solvers to improve the preservation of the diffusion process on the prior manifold and filter out artifact-inducing components. We highlight that DiffStateGrad improves the robustness of diffusion models in terms of the choice of measurement guidance step size and noise while improving the worst-case performance. Finally, we demonstrate that DiffStateGrad improves upon the state-of-the-art on linear and nonlinear image restoration inverse problems.
Graph neural networks have emerged as a powerful tool for large-scale mesh-based physics simulation. Existing approaches primarily employ hierarchical, multi-scale message passing to capture long-range dependencies within the graph. However, these graph hierarchies are typically fixed and manually designed, which do not adapt to the evolving dynamics present in complex physical systems. In this paper, we introduce a novel neural network named DHMP, which learns Dynamic Hierarchies for Message Passing networks through a differentiable node selection method. The key component is the anisotropic message passing mechanism, which operates at both intra-level and inter-level interactions. Unlike existing methods, it first supports directionally non-uniform aggregation of dynamic features between adjacent nodes within each graph hierarchy. Second, it determines node selection probabilities for the next hierarchy according to different physical contexts, thereby creating more flexible message shortcuts for learning remote node relations. Our experiments demonstrate the effectiveness of DHMP, achieving 22.7% improvement on average compared to recent fixed-hierarchy message passing networks across five classic physics simulation datasets.
This work presents a simple and robust method to construct a B-spline based Everett map, for application in the Preisach model of hysteresis, to predict static hysteresis behavior. Its strength comes from the ability to directly capture the Everett map as a well-founded closed-form B-spline surface expression, while also eliminating model artifacts that plague Everett map based Preisach models. Contrary to other works, that applied numerical descriptions for the Everett map, the presented approach is of completely analytic nature. In this work the B-spline surface fitting procedure and the necessary set of constraints are explained. Furthermore, the B-spline based Everett map is validated by ensuring that model artifacts were properly eliminated. Additionally, the model was compared with four benchmark excitations. Namely, a degaussing signal, a set of first-order reversal curves, an arbitrary excitation with high-order reversal curves, and a PWM like signal. The model was able to reproduce all benchmarks with high accuracy.
The recent success of large language models (LLMs) trained on static, pre-collected, general datasets has sparked numerous research directions and applications. One such direction addresses the non-trivial challenge of integrating pre-trained LLMs into dynamic data distributions, task structures, and user preferences. Pre-trained LLMs, when tailored for specific needs, often experience significant performance degradation in previous knowledge domains -- a phenomenon known as "catastrophic forgetting". While extensively studied in the continual learning (CL) community, it presents new manifestations in the realm of LLMs. In this survey, we provide a comprehensive overview of the current research progress on LLMs within the context of CL. This survey is structured into four main sections: we first describe an overview of continually learning LLMs, consisting of two directions of continuity: vertical continuity (or vertical continual learning), i.e., continual adaptation from general to specific capabilities, and horizontal continuity (or horizontal continual learning), i.e., continual adaptation across time and domains (Section 3). We then summarize three stages of learning LLMs in the context of modern CL: Continual Pre-Training (CPT), Domain-Adaptive Pre-training (DAP), and Continual Fine-Tuning (CFT) (Section 4). Then we provide an overview of evaluation protocols for continual learning with LLMs, along with the current available data sources (Section 5). Finally, we discuss intriguing questions pertaining to continual learning for LLMs (Section 6). The full list of papers examined in this survey is available at //github.com/Wang-ML-Lab/llm-continual-learning-survey.
Large Language Models (LLMs) have shown excellent generalization capabilities that have led to the development of numerous models. These models propose various new architectures, tweaking existing architectures with refined training strategies, increasing context length, using high-quality training data, and increasing training time to outperform baselines. Analyzing new developments is crucial for identifying changes that enhance training stability and improve generalization in LLMs. This survey paper comprehensively analyses the LLMs architectures and their categorization, training strategies, training datasets, and performance evaluations and discusses future research directions. Moreover, the paper also discusses the basic building blocks and concepts behind LLMs, followed by a complete overview of LLMs, including their important features and functions. Finally, the paper summarizes significant findings from LLM research and consolidates essential architectural and training strategies for developing advanced LLMs. Given the continuous advancements in LLMs, we intend to regularly update this paper by incorporating new sections and featuring the latest LLM models.
Learning latent representations of nodes in graphs is an important and ubiquitous task with widespread applications such as link prediction, node classification, and graph visualization. Previous methods on graph representation learning mainly focus on static graphs, however, many real-world graphs are dynamic and evolve over time. In this paper, we present Dynamic Self-Attention Network (DySAT), a novel neural architecture that operates on dynamic graphs and learns node representations that capture both structural properties and temporal evolutionary patterns. Specifically, DySAT computes node representations by jointly employing self-attention layers along two dimensions: structural neighborhood and temporal dynamics. We conduct link prediction experiments on two classes of graphs: communication networks and bipartite rating networks. Our experimental results show that DySAT has a significant performance gain over several different state-of-the-art graph embedding baselines.
We introduce a generic framework that reduces the computational cost of object detection while retaining accuracy for scenarios where objects with varied sizes appear in high resolution images. Detection progresses in a coarse-to-fine manner, first on a down-sampled version of the image and then on a sequence of higher resolution regions identified as likely to improve the detection accuracy. Built upon reinforcement learning, our approach consists of a model (R-net) that uses coarse detection results to predict the potential accuracy gain for analyzing a region at a higher resolution and another model (Q-net) that sequentially selects regions to zoom in. Experiments on the Caltech Pedestrians dataset show that our approach reduces the number of processed pixels by over 50% without a drop in detection accuracy. The merits of our approach become more significant on a high resolution test set collected from YFCC100M dataset, where our approach maintains high detection performance while reducing the number of processed pixels by about 70% and the detection time by over 50%.
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