Global Climate Models (GCMs) are crucial for predicting future climate changes by simulating the Earth systems. However, GCM outputs exhibit systematic biases due to model uncertainties, parameterization simplifications, and inadequate representation of complex climate phenomena. Traditional bias correction methods, which rely on historical observation data and statistical techniques, often neglect unobserved confounders, leading to biased results. This paper proposes a novel bias correction approach to utilize both GCM and observational data to learn a factor model that captures multi-cause latent confounders. Inspired by recent advances in causality based time series deconfounding, our method first constructs a factor model to learn latent confounders from historical data and then applies them to enhance the bias correction process using advanced time series forecasting models. The experimental results demonstrate significant improvements in the accuracy of precipitation outputs. By addressing unobserved confounders, our approach offers a robust and theoretically grounded solution for climate model bias correction.
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Gaussian Processes (GPs) are vital for modeling and predicting irregularly-spaced, large geospatial datasets. However, their computations often pose significant challenges in large-scale applications. One popular method to approximate GPs is the Vecchia approximation, which approximates the full likelihood via a series of conditional probabilities. The classical Vecchia approximation uses univariate conditional distributions, which leads to redundant evaluations and memory burdens. To address this challenge, our study introduces block Vecchia, which evaluates each multivariate conditional distribution of a block of observations, with blocks formed using the K-means algorithm. The proposed GPU framework for the block Vecchia uses varying batched linear algebra operations to compute multivariate conditional distributions concurrently, notably diminishing the frequent likelihood evaluations. Diving into the factor affecting the accuracy of the block Vecchia, the neighbor selection criterion is investigated, where we found that the random ordering markedly enhances the approximated quality as the block count becomes large. To verify the scalability and efficiency of the algorithm, we conduct a series of numerical studies and simulations, demonstrating their practical utility and effectiveness compared to the exact GP. Moreover, we tackle large-scale real datasets using the block Vecchia method, i.e., high-resolution 3D profile wind speed with a million points.
Transformer Neural Networks are driving an explosion of activity and discovery in the field of Large Language Models (LLMs). In contrast, there have been only a few attempts to apply Transformers in engineering physics. Aiming to offer an easy entry point to physics-centric Transformers, we introduce a physics-informed Transformer model for solving the heat conduction problem in a 2D plate with Dirichlet boundary conditions. The model is implemented in the machine learning framework MLX and leverages the unified memory of Apple M-series processors. The use of MLX means that the models can be trained and perform predictions efficiently on personal machines with only modest memory requirements. To train, validate and test the Transformer model we solve the 2D heat conduction problem using central finite differences. Each finite difference solution in these sets is initialized with four random Dirichlet boundary conditions, a uniform but random internal temperature distribution and a randomly selected thermal diffusivity. Validation is performed in-line during training to monitor against over-fitting. The excellent performance of the trained model is demonstrated by predicting the evolution of the temperature field to steady state for the unseen test set of conditions.
A randomized time integrator is suggested for unadjusted Hamiltonian Monte Carlo (uHMC) which involves a very minor modification to the usual Verlet time integrator, and hence, is easy to implement. For target distributions of the form $\mu(dx) \propto e^{-U(x)} dx$ where $U: \mathbb{R}^d \to \mathbb{R}_{\ge 0}$ is $K$-strongly convex but only $L$-gradient Lipschitz, and initial distributions $\nu$ with finite second moment, coupling proofs reveal that an $\varepsilon$-accurate approximation of the target distribution in $L^2$-Wasserstein distance $\boldsymbol{\mathcal{W}}^2$ can be achieved by the uHMC algorithm with randomized time integration using $O\left((d/K)^{1/3} (L/K)^{5/3} \varepsilon^{-2/3} \log( \boldsymbol{\mathcal{W}}^2(\mu, \nu) / \varepsilon)^+\right)$ gradient evaluations; whereas for such rough target densities the corresponding complexity of the uHMC algorithm with Verlet time integration is in general $O\left((d/K)^{1/2} (L/K)^2 \varepsilon^{-1} \log( \boldsymbol{\mathcal{W}}^2(\mu, \nu) / \varepsilon)^+ \right)$. Metropolis-adjustable randomized time integrators are also provided.
Knowledge Graph Embedding (KGE) aims to learn representations for entities and relations. Most KGE models have gained great success, especially on extrapolation scenarios. Specifically, given an unseen triple (h, r, t), a trained model can still correctly predict t from (h, r, ?), or h from (?, r, t), such extrapolation ability is impressive. However, most existing KGE works focus on the design of delicate triple modeling function, which mainly tells us how to measure the plausibility of observed triples, but offers limited explanation of why the methods can extrapolate to unseen data, and what are the important factors to help KGE extrapolate. Therefore in this work, we attempt to study the KGE extrapolation of two problems: 1. How does KGE extrapolate to unseen data? 2. How to design the KGE model with better extrapolation ability? For the problem 1, we first discuss the impact factors for extrapolation and from relation, entity and triple level respectively, propose three Semantic Evidences (SEs), which can be observed from train set and provide important semantic information for extrapolation. Then we verify the effectiveness of SEs through extensive experiments on several typical KGE methods. For the problem 2, to make better use of the three levels of SE, we propose a novel GNN-based KGE model, called Semantic Evidence aware Graph Neural Network (SE-GNN). In SE-GNN, each level of SE is modeled explicitly by the corresponding neighbor pattern, and merged sufficiently by the multi-layer aggregation, which contributes to obtaining more extrapolative knowledge representation. Finally, through extensive experiments on FB15k-237 and WN18RR datasets, we show that SE-GNN achieves state-of-the-art performance on Knowledge Graph Completion task and performs a better extrapolation ability.
Recently, a considerable literature has grown up around the theme of Graph Convolutional Network (GCN). How to effectively leverage the rich structural information in complex graphs, such as knowledge graphs with heterogeneous types of entities and relations, is a primary open challenge in the field. Most GCN methods are either restricted to graphs with a homogeneous type of edges (e.g., citation links only), or focusing on representation learning for nodes only instead of jointly propagating and updating the embeddings of both nodes and edges for target-driven objectives. This paper addresses these limitations by proposing a novel framework, namely the Knowledge Embedding based Graph Convolutional Network (KE-GCN), which combines the power of GCNs in graph-based belief propagation and the strengths of advanced knowledge embedding (a.k.a. knowledge graph embedding) methods, and goes beyond. Our theoretical analysis shows that KE-GCN offers an elegant unification of several well-known GCN methods as specific cases, with a new perspective of graph convolution. Experimental results on benchmark datasets show the advantageous performance of KE-GCN over strong baseline methods in the tasks of knowledge graph alignment and entity classification.
Graph Neural Networks (GNNs) draw their strength from explicitly modeling the topological information of structured data. However, existing GNNs suffer from limited capability in capturing the hierarchical graph representation which plays an important role in graph classification. In this paper, we innovatively propose hierarchical graph capsule network (HGCN) that can jointly learn node embeddings and extract graph hierarchies. Specifically, disentangled graph capsules are established by identifying heterogeneous factors underlying each node, such that their instantiation parameters represent different properties of the same entity. To learn the hierarchical representation, HGCN characterizes the part-whole relationship between lower-level capsules (part) and higher-level capsules (whole) by explicitly considering the structure information among the parts. Experimental studies demonstrate the effectiveness of HGCN and the contribution of each component.
Graph Neural Networks (GNN) is an emerging field for learning on non-Euclidean data. Recently, there has been increased interest in designing GNN that scales to large graphs. Most existing methods use "graph sampling" or "layer-wise sampling" techniques to reduce training time. However, these methods still suffer from degrading performance and scalability problems when applying to graphs with billions of edges. This paper presents GBP, a scalable GNN that utilizes a localized bidirectional propagation process from both the feature vectors and the training/testing nodes. Theoretical analysis shows that GBP is the first method that achieves sub-linear time complexity for both the precomputation and the training phases. An extensive empirical study demonstrates that GBP achieves state-of-the-art performance with significantly less training/testing time. Most notably, GBP can deliver superior performance on a graph with over 60 million nodes and 1.8 billion edges in less than half an hour on a single machine.
Graph Neural Networks (GNNs) have been shown to be effective models for different predictive tasks on graph-structured data. Recent work on their expressive power has focused on isomorphism tasks and countable feature spaces. We extend this theoretical framework to include continuous features - which occur regularly in real-world input domains and within the hidden layers of GNNs - and we demonstrate the requirement for multiple aggregation functions in this context. Accordingly, we propose Principal Neighbourhood Aggregation (PNA), a novel architecture combining multiple aggregators with degree-scalers (which generalize the sum aggregator). Finally, we compare the capacity of different models to capture and exploit the graph structure via a novel benchmark containing multiple tasks taken from classical graph theory, alongside existing benchmarks from real-world domains, all of which demonstrate the strength of our model. With this work, we hope to steer some of the GNN research towards new aggregation methods which we believe are essential in the search for powerful and robust models.
Graph Neural Networks (GNNs) have recently been used for node and graph classification tasks with great success, but GNNs model dependencies among the attributes of nearby neighboring nodes rather than dependencies among observed node labels. In this work, we consider the task of inductive node classification using GNNs in supervised and semi-supervised settings, with the goal of incorporating label dependencies. Because current GNNs are not universal (i.e., most-expressive) graph representations, we propose a general collective learning approach to increase the representation power of any existing GNN. Our framework combines ideas from collective classification with self-supervised learning, and uses a Monte Carlo approach to sampling embeddings for inductive learning across graphs. We evaluate performance on five real-world network datasets and demonstrate consistent, significant improvement in node classification accuracy, for a variety of state-of-the-art GNNs.
Visual Question Answering (VQA) models have struggled with counting objects in natural images so far. We identify a fundamental problem due to soft attention in these models as a cause. To circumvent this problem, we propose a neural network component that allows robust counting from object proposals. Experiments on a toy task show the effectiveness of this component and we obtain state-of-the-art accuracy on the number category of the VQA v2 dataset without negatively affecting other categories, even outperforming ensemble models with our single model. On a difficult balanced pair metric, the component gives a substantial improvement in counting over a strong baseline by 6.6%.
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