We introduce FLUXtrapolation, a benchmark for extrapolating ecosystem fluxes under progressively harder distribution shifts. Ecosystem fluxes are central to understanding the carbon, water, and energy cycles, yet they can only be measured directly at sparsely located measurement towers. Producing global flux estimates therefore requires training models on observed sites using globally available covariates and predicting in unobserved regions, that is, upscaling. Flux upscaling is a challenging domain generalization problem that is affected by a shift in covariate distribution across climates, ecosystem types, and environmental conditions, as well as by conditional shift: important drivers remain unobserved at global scale. We provide a quantitative analysis of both these shifts in $P_X$ and $P_{Y\mid X}$. FLUXtrapolation is designed based on domain expertise on flux upscaling: it defines temporal, spatial, and temperature-based extrapolation scenarios and evaluates performance across held-out domains, temporal aggregations, and tail errors. In a pilot study, we find that baselines perform similarly under median hourly RMSE, but separate under the proposed tail-focused and multi-scale evaluation. FLUXtrapolation therefore poses a realistic and thus relevant challenge for machine learning methods under distribution shift; at the same time, progress on this benchmark would directly support the scientific goal of improving flux upscaling.

Recent years have witnessed significant advancements in machine learning methods on graphs. However, transferring knowledge effectively from one graph to another remains a critical challenge. This highlights the need for algorithms capable of applying information extracted from a source graph to an unlabeled target graph, a task known as unsupervised graph domain adaptation (GDA). One key difficulty in unsupervised GDA is conditional shift, which hinders transferability. In this paper, we show that conditional shift can be observed only if there exists local dependencies among node features. To support this claim, we perform a rigorous analysis and also further provide generalization bounds of GDA when dependent node features are modeled using markov chains. Guided by the theoretical findings, we propose to improve GDA by decorrelating node features, which can be specifically implemented through decorrelated GCN layers and graph transformer layers. Our experimental results demonstrate the effectiveness of this approach, showing not only substantial performance enhancements over baseline GDA methods but also clear visualizations of small intra-class distances in the learned representations. Our code is available at https://github.com/TechnologyAiGroup/DFT

Transfer learning algorithms are used when one has sufficient training data for one supervised learning task (the source/training domain) but only very limited training data for a second task (the target/test domain) that is similar but not identical to the first. Previous work on transfer learning has focused on relatively restricted settings, where specific parts of the model are considered to be carried over between tasks. Recent work on covariate shift focuses on matching the marginal distributions on observations $X$ across domains. Similarly, work on target/conditional shift focuses on matching marginal distributions on labels $Y$ and adjusting conditional distributions $P(X|Y)$, such that $P(X)$ can be matched across domains. However, covariate shift assumes that the support of test $P(X)$ is contained in the support of training $P(X)$, i.e., the training set is richer than the test set. Target/conditional shift makes a similar assumption for $P(Y)$.

Many existing approaches to generalizing statistical inference amidst distribution shift operate under the covariate shift assumption, which posits that the conditional distribution of unobserved variables given observable ones is invariant across populations. However, recent empirical investigations have demonstrated that adjusting for shift in observed variables (covariate shift) is often insufficient for generalization. In other words, covariate shift does not typically ``explain away'' the distribution shift between settings. As such, addressing the unknown yet non-negligible shift in the unobserved variables given observed ones (conditional shift) is crucial for generalizable inference. In this paper, we present a series of empirical evidence from two large-scale multi-site replication studies to support a new role of covariate shift in ``predicting'' the strength of the unknown conditional shift. Analyzing 680 studies across 65 sites, we find that even though the conditional shift is non-negligible, its strength can often be bounded by that of the observable covariate shift. However, this pattern only emerges when the two sources of shifts are quantified by our proposed standardized, ``pivotal'' measures. We then interpret this phenomenon by connecting it to similar patterns that can be theoretically derived from a random distribution shift model. Finally, we demonstrate that exploiting the predictive role of covariate shift leads to reliable and efficient uncertainty quantification for target estimates in generalization tasks with partially observed data. Overall, our empirical and theoretical analyses suggest a new way to approach the problem of distributional shift, generalizability, and external validity.

Graph Neural Networks (GNNs) have emerged as potent tools for predicting outcomes in graph-structured data. Despite their efficacy, a significant drawback of GNNs lies in their limited ability to provide robust uncertainty estimates, posing challenges to their reliability in contexts where errors carry significant consequences. Moreover, GNNs typically excel in in-distribution settings, assuming that training and test data follow identical distributions a condition often unmet in real world graph data scenarios. In this article, we leverage conformal prediction, a widely recognized statistical technique for quantifying uncertainty by transforming predictive model outputs into prediction sets, to address uncertainty quantification in GNN predictions amidst conditional shift\footnote{Representing the change in conditional probability distribution \(P(label|input)\) from source domain to target domain.} in graph-based semi-supervised learning (SSL). Additionally, we propose a novel loss function aimed at refining model predictions by minimizing conditional shift in latent stages. Termed Conditional Shift Robust (CondSR) conformal prediction for GNNs, our approach CondSR is model-agnostic and adaptable to various classification models. We validate the effectiveness of our method on standard graph benchmark datasets, integrating it with state-of-the-art GNNs in node classification tasks. Comprehensive evaluations demonstrate that our approach consistently achieves any predefined target marginal coverage, enhances the accuracy of state of the art GNN models by up to 12\% under conditional shift, and reduces the prediction set size by up to 48\%. The code implementation is publicly available for further exploration and experimentation.

Supervised learning techniques typically assume training data originates from the target population. Yet, in reality, dataset shift frequently arises, which, if not adequately taken into account, may decrease the performance of their predictors. In this work, we propose a novel and flexible framework called DetectShift that quantifies and tests for multiple dataset shifts, encompassing shifts in the distributions of $(X, Y)$, $X$, $Y$, $X|Y$, and $Y|X$. DetectShift equips practitioners with insights into data shifts, facilitating the adaptation or retraining of predictors using both source and target data. This proves extremely valuable when labeled samples in the target domain are limited. The framework utilizes test statistics with the same nature to quantify the magnitude of the various shifts, making results more interpretable. It is versatile, suitable for regression and classification tasks, and accommodates diverse data forms - tabular, text, or image. Experimental results demonstrate the effectiveness of DetectShift in detecting dataset shifts even in higher dimensions.

Most machine learning models for predicting clinical outcomes are developed using historical data. Yet, even if these models are deployed in the near future, dataset shift over time may result in less than ideal performance. To capture this phenomenon, we consider a task--that is, an outcome to be predicted at a particular time point--to be non-stationary if a historical model is no longer optimal for predicting that outcome. We build an algorithm to test for temporal shift either at the population level or within a discovered sub-population. Then, we construct a meta-algorithm to perform a retrospective scan for temporal shift on a large collection of tasks. Our algorithms enable us to perform the first comprehensive evaluation of temporal shift in healthcare to our knowledge. We create 1,010 tasks by evaluating 242 healthcare outcomes for temporal shift from 2015 to 2020 on a health insurance claims dataset. 9.7% of the tasks show temporal shifts at the population level, and 93.0% have some sub-population affected by shifts. We dive into case studies to understand the clinical implications. Our analysis highlights the widespread prevalence of temporal shifts in healthcare.

Graph Neural Networks (GNNs) have shown remarkable performance on graph-structured data. However, recent empirical studies suggest that GNNs are very susceptible to distribution shift. There is still significant ambiguity about why graph-based models seem more vulnerable to these shifts. In this work we provide a thorough theoretical analysis on it by quantifying the magnitude of conditional shift between the input features and the output label. Our findings show that both graph heterophily and model architecture exacerbate conditional shifts, leading to performance degradation. To address this, we propose an approach that involves estimating and minimizing the conditional shift for unsupervised domain adaptation on graphs. In our controlled synthetic experiments, our algorithm demonstrates robustness towards distribution shift, resulting in up to 10% absolute ROC AUC improvement versus the second-best algorithm. Furthermore, comprehensive experiments on both node classification and graph classification show its robust performance under various distribution shifts.

These authors contributed equally to this work. Abstract Transfer learning (TL) enables the transfer of knowledge gained in learning to perform one task (source) to a related but different task (target), hence addressing the expense of data acquisition and labeling, potential computational power limitations, and dataset distribution mismatches. We propose a new TL framework for task-specific learning (functional regression in partial differential equations (PDEs)) under conditional shift based on the deep operator network (DeepONet). Task-specific operator learning is accomplished by fine-tuning task-specific layers of the target DeepONet using a hybrid loss function that allows for the matching of individual target samples while also preserving the global properties of the conditional distribution of target data. Inspired by the conditional embedding operator theory, we minimize the statistical distance between labeled target data and the surrogate prediction on unlabeled target data by embedding conditional distributions onto a reproducing kernel Hilbert space. We demonstrate the advantages of our approach for various TL scenarios involving nonlinear PDEs under diverse conditions due to shift in the geometric domain and model dynamics. TL framework enables fast and efficient learning of heterogeneous tasks despite significant differences between the source and target domains. Deep learning has been successfully employed to simulate computationally expensive complex physical processes described by partial differential equations (PDEs) and achieve superior performance that allows the acceleration of numerous tasks including uncertainty quantification (UQ), risk modeling and design optimization [1-6]. Despite this success, the predictive performance of such models is often limited by the availability of labeled data used for training. However, in many cases collecting large and sufficient labeled datasets can be computationally intractable (e.g., when high-fidelity or multiscale models are considered). Furthermore, learning in isolation, i.e., training a single predictive model for different but related tasks, can be extremely expensive. To tackle this bottleneck, knowledge between relevant domains can be leveraged in a framework known as transfer learning (TL) [7]. In this scenario, information from a model trained on a specific domain (source) with sufficient labeled data can be transferred to a different but closely related domain (target) for which only a small number of training data is available.

Domain generalization (DG) aims to learn a model on several source domains, hoping that the model can generalize well to unseen target domains. The distribution shift between domains contains the covariate shift and conditional shift, both of which the model must be able to handle for better generalizability. In this paper, a novel DG method is proposed to deal with the distribution shift via Visual Alignment and Uncertainty-guided belief Ensemble (VAUE). Specifically, for the covariate shift, a visual alignment module is designed to align the distribution of image style to a common empirical Gaussian distribution so that the covariate shift can be eliminated in the visual space. For the conditional shift, we adopt an uncertainty-guided belief ensemble strategy based on the subjective logic and Dempster-Shafer theory. The conditional distribution given a test sample is estimated by the dynamic combination of that of source domains. Comprehensive experiments are conducted to demonstrate the superior performance of the proposed method on four widely used datasets, i.e., Office-Home, VLCS, TerraIncognita, and PACS.