Xiaowei Jia

Weizhu Bao, Yongyong Cai, Xiaowei Jia et al.

We propose and rigourously analyze a multiscale time integrator Fourier pseudospectral (MTI-FP) method for the Dirac equation with a dimensionless parameter $\varepsilon\in(0,1]$ which is inversely proportional to the speed of light. In the nonrelativistic limit regime, i.e. $0<\varepsilon\ll 1$, the solution exhibits highly oscillatory propagating waves with wavelength $O(\varepsilon^2)$ and $O(1)$ in time and space, respectively. Due to the rapid temporal oscillation, it is quite challenging in designing and analyzing numerical methods with uniform error bounds in $\varepsilon\in(0,1]$. We present the MTI-FP method based on properly adopting a multiscale decomposition of the solution of the Dirac equation and applying the exponential wave integrator with appropriate numerical quadratures. By a careful study of the error propagation and using the energy method, we establish two independent error estimates via two different mathematical approaches as $h^{m_0}+\frac{τ^2}{\varepsilon^2}$ and $h^{m_0}+τ^2+\varepsilon^2$, where $h$ is the mesh size, $τ$ is the time step and $m_0$ depends on the regularity of the solution. These two error bounds immediately imply that the MTI-FP method converges uniformly and optimally in space with exponential convergence rate if the solution is smooth, and uniformly in time with linear convergence rate at $O(τ)$ for all $\varepsilon\in(0,1]$ and optimally with quadratic convergence rate at $O(τ^2)$ in the regimes when either $\varepsilon=O(1)$ or $0<\varepsilon\lesssim τ$. Numerical results are reported to demonstrate that our error estimates are optimal and sharp. Finally, the MTI-FP method is applied to study numerically the convergence rates of the solution of the Dirac equation to those of its limiting models when $\varepsilon\to0^+$.

Haoji Hu, Huaqing Mao, Yijun Lin et al.

Pairwise dependence measures such as correlation and causality are fundamental to temporal data mining, yet there is still no principled and robust way to quantify dependence between heterogeneous data types, especially between continuous time series and discrete temporal event sequences. Existing approaches rely on ad hoc transformations or mutual-information estimators that are highly sensitive to quantization, repeated values, and event redundancy, leading to biased or unstable results in practice. We propose a nonparametric mutual information estimator that directly measures the dependence between time series and event sequences without data transformation, learning, or ad hoc discretization. Our method models the continuous-discrete duality of real-world time series to handle quantization and repeated-value artifacts and introduces a latent event clustering strategy to mitigate bias from event co-occurrence and redundancy. Together, these yield a robust and unified framework that bridges discrete and continuous mutual information. We evaluate the proposed estimator on four representative tasks: discrete-continuous time-delayed mutual information for causality analysis, global and local temporal repetition discovery, discrete covariate selection for time series forecasting, and continuous feature selection for classification. Experiments on synthetic and real-world datasets show consistent improvements over existing methods in accuracy, robustness, and interpretability, positioning our approach as a general-purpose dependence operator for heterogeneous temporal data, similar to Pearson correlation for homogeneous time series. Code available at: https://github.com/HaojiHu/Multimodal-Temporal-Data-Quantification

Leikun Yin, Rahul Ghosh, Chenxi Lin et al.

Cashews are grown by over 3 million smallholders in more than 40 countries worldwide as a principal source of income. As the third largest cashew producer in Africa, Benin has nearly 200,000 smallholder cashew growers contributing 15% of the country's national export earnings. However, a lack of information on where and how cashew trees grow across the country hinders decision-making that could support increased cashew production and poverty alleviation. By leveraging 2.4-m Planet Basemaps and 0.5-m aerial imagery, newly developed deep learning algorithms, and large-scale ground truth datasets, we successfully produced the first national map of cashew in Benin and characterized the expansion of cashew plantations between 2015 and 2021. In particular, we developed a SpatioTemporal Classification with Attention (STCA) model to map the distribution of cashew plantations, which can fully capture texture information from discriminative time steps during a growing season. We further developed a Clustering Augmented Self-supervised Temporal Classification (CASTC) model to distinguish high-density versus low-density cashew plantations by automatic feature extraction and optimized clustering. Results show that the STCA model has an overall accuracy over 85% and the CASTC model achieved an overall accuracy of 76%. We found that the cashew area in Benin almost doubled from 2015 to 2021 with 60% of new plantation development coming from cropland or fallow land, while encroachment of cashew plantations into protected areas has increased by 55%. Only half of cashew plantations were high-density in 2021, suggesting high potential for intensification. Our study illustrates the power of combining high-resolution remote sensing imagery and state-of-the-art deep learning algorithms to better understand tree crops in the heterogeneous smallholder landscape.

Zhexiong Liu, Licheng Liu, Yiqun Xie et al.

Spatio-temporal machine learning is critically needed for a variety of societal applications, such as agricultural monitoring, hydrological forecast, and traffic management. These applications greatly rely on regional features that characterize spatial and temporal differences. However, spatio-temporal data often exhibit complex patterns and significant data variability across different locations. The labels in many real-world applications can also be limited, which makes it difficult to separately train independent models for different locations. Although meta learning has shown promise in model adaptation with small samples, existing meta learning methods remain limited in handling a large number of heterogeneous tasks, e.g., a large number of locations with varying data patterns. To bridge the gap, we propose task-adaptive formulations and a model-agnostic meta-learning framework that ensembles regionally heterogeneous data into location-sensitive meta tasks. We conduct task adaptation following an easy-to-hard task hierarchy in which different meta models are adapted to tasks of different difficulty levels. One major advantage of our proposed method is that it improves the model adaptation to a large number of heterogeneous tasks. It also enhances the model generalization by automatically adapting the meta model of the corresponding difficulty level to any new tasks. We demonstrate the superiority of our proposed framework over a diverse set of baselines and state-of-the-art meta-learning frameworks. Our extensive experiments on real crop yield data show the effectiveness of the proposed method in handling spatial-related heterogeneous tasks in real societal applications.

Shaoming Xu, Ankush Khandelwal, Xiang Li et al.

In many environmental applications, recurrent neural networks (RNNs) are often used to model physical variables with long temporal dependencies. However, due to mini-batch training, temporal relationships between training segments within the batch (intra-batch) as well as between batches (inter-batch) are not considered, which can lead to limited performance. Stateful RNNs aim to address this issue by passing hidden states between batches. Since Stateful RNNs ignore intra-batch temporal dependency, there exists a trade-off between training stability and capturing temporal dependency. In this paper, we provide a quantitative comparison of different Stateful RNN modeling strategies, and propose two strategies to enforce both intra- and inter-batch temporal dependency. First, we extend Stateful RNNs by defining a batch as a temporally ordered set of training segments, which enables intra-batch sharing of temporal information. While this approach significantly improves the performance, it leads to much larger training times due to highly sequential training. To address this issue, we further propose a new strategy which augments a training segment with an initial value of the target variable from the timestep right before the starting of the training segment. In other words, we provide an initial value of the target variable as additional input so that the network can focus on learning changes relative to that initial value. By using this strategy, samples can be passed in any order (mini-batch training) which significantly reduces the training time while maintaining the performance. In demonstrating our approach in hydrological modeling, we observe that the most significant gains in predictive accuracy occur when these methods are applied to state variables whose values change more slowly, such as soil water and snowpack, rather than continuously moving flux variables such as streamflow.

Shiyuan Luo, Juntong Ni, Shengyu Chen et al.

Modeling environmental ecosystems is critical for the sustainability of our planet, but is extremely challenging due to the complex underlying processes driven by interactions amongst a large number of physical variables. As many variables are difficult to measure at large scales, existing works often utilize a combination of observable features and locally available measurements or modeled values as input to build models for a specific study region and time period. This raises a fundamental question in advancing the modeling of environmental ecosystems: how to build a general framework for modeling the complex relationships among diverse environmental variables over space and time? In this paper, we introduce a framework, FREE, that enables the use of varying features and available information to train a universal model. The core idea is to map available environmental data into a text space and then convert the traditional predictive modeling task in environmental science to a semantic recognition problem. Our evaluation on two societally important real-world applications, stream water temperature prediction and crop yield prediction, demonstrates the superiority of FREE over multiple baselines, even in data-sparse scenarios.

Jared D. Willard, Charuleka Varadharajan, Xiaowei Jia et al.

Prediction of dynamic environmental variables in unmonitored sites remains a long-standing challenge for water resources science. The majority of the world's freshwater resources have inadequate monitoring of critical environmental variables needed for management. Yet, the need to have widespread predictions of hydrological variables such as river flow and water quality has become increasingly urgent due to climate and land use change over the past decades, and their associated impacts on water resources. Modern machine learning methods increasingly outperform their process-based and empirical model counterparts for hydrologic time series prediction with their ability to extract information from large, diverse data sets. We review relevant state-of-the art applications of machine learning for streamflow, water quality, and other water resources prediction and discuss opportunities to improve the use of machine learning with emerging methods for incorporating watershed characteristics into deep learning models, transfer learning, and incorporating process knowledge into machine learning models. The analysis here suggests most prior efforts have been focused on deep learning learning frameworks built on many sites for predictions at daily time scales in the United States, but that comparisons between different classes of machine learning methods are few and inadequate. We identify several open questions for time series predictions in unmonitored sites that include incorporating dynamic inputs and site characteristics, mechanistic understanding and spatial context, and explainable AI techniques in modern machine learning frameworks.

Kshitij Tayal, Arvind Renganathan, Rahul Ghosh et al.

Accurate long-term predictions are the foundations for many machine learning applications and decision-making processes. However, building accurate long-term prediction models remains challenging due to the limitations of existing temporal models like recurrent neural networks (RNNs), as they capture only the statistical connections in the training data and may fail to learn the underlying dynamics of the target system. To tackle this challenge, we propose a novel machine learning model based on Koopman operator theory, which we call Koopman Invertible Autoencoders (KIA), that captures the inherent characteristic of the system by modeling both forward and backward dynamics in the infinite-dimensional Hilbert space. This enables us to efficiently learn low-dimensional representations, resulting in more accurate predictions of long-term system behavior. Moreover, our method's invertibility design guarantees reversibility and consistency in both forward and inverse operations. We illustrate the utility of KIA on pendulum and climate datasets, demonstrating 300% improvements in long-term prediction capability for pendulum while maintaining robustness against noise. Additionally, our method excels in long-term climate prediction, further validating our method's effectiveness.

Han Bao, Xun Zhou, Yiqun Xie et al.

Human mobility estimation is crucial during the COVID-19 pandemic due to its significant guidance for policymakers to make non-pharmaceutical interventions. While deep learning approaches outperform conventional estimation techniques on tasks with abundant training data, the continuously evolving pandemic poses a significant challenge to solving this problem due to data nonstationarity, limited observations, and complex social contexts. Prior works on mobility estimation either focus on a single city or lack the ability to model the spatio-temporal dependencies across cities and time periods. To address these issues, we make the first attempt to tackle the cross-city human mobility estimation problem through a deep meta-generative framework. We propose a Spatio-Temporal Meta-Generative Adversarial Network (STORM-GAN) model that estimates dynamic human mobility responses under a set of social and policy conditions related to COVID-19. Facilitated by a novel spatio-temporal task-based graph (STTG) embedding, STORM-GAN is capable of learning shared knowledge from a spatio-temporal distribution of estimation tasks and quickly adapting to new cities and time periods with limited training samples. The STTG embedding component is designed to capture the similarities among cities to mitigate cross-task heterogeneity. Experimental results on real-world data show that the proposed approach can greatly improve estimation performance and out-perform baselines.

Rahul Ghosh, Haoyu Yang, Ankush Khandelwal et al.

Personalized prediction of responses for individual entities caused by external drivers is vital across many disciplines. Recent machine learning (ML) advances have led to new state-of-the-art response prediction models. Models built at a population level often lead to sub-optimal performance in many personalized prediction settings due to heterogeneity in data across entities (tasks). In personalized prediction, the goal is to incorporate inherent characteristics of different entities to improve prediction performance. In this survey, we focus on the recent developments in the ML community for such entity-aware modeling approaches. ML algorithms often modulate the network using these entity characteristics when they are readily available. However, these entity characteristics are not readily available in many real-world scenarios, and different ML methods have been proposed to infer these characteristics from the data. In this survey, we have organized the current literature on entity-aware modeling based on the availability of these characteristics as well as the amount of training data. We highlight how recent innovations in other disciplines, such as uncertainty quantification, fairness, and knowledge-guided machine learning, can improve entity-aware modeling.

Yue Wan, Jialu Wu, Tingjun Hou et al.

Reliable molecular property prediction is essential for various scientific endeavors and industrial applications, such as drug discovery. However, the data scarcity, combined with the highly non-linear causal relationships between physicochemical and biological properties and conventional molecular featurization schemes, complicates the development of robust molecular machine learning models. Self-supervised learning (SSL) has emerged as a popular solution, utilizing large-scale, unannotated molecular data to learn a foundational representation of chemical space that might be advantageous for downstream tasks. Yet, existing molecular SSL methods largely overlook chemical knowledge, including molecular structure similarity, scaffold composition, and the context-dependent aspects of molecular properties when operating over the chemical space. They also struggle to learn the subtle variations in structure-activity relationship. This paper introduces a novel pre-training framework that learns robust and generalizable chemical knowledge. It leverages the structural hierarchy within the molecule, embeds them through distinct pre-training tasks across channels, and aggregates channel information in a task-specific manner during fine-tuning. Our approach demonstrates competitive performance across various molecular property benchmarks and offers strong advantages in particularly challenging yet ubiquitous scenarios like activity cliffs.

Zhili Li, Kangyang Chai, Zhihao Wang et al.

Super-resolution (SR) techniques have made major advances in reconstructing high-resolution images from low-resolution inputs. The increased resolution provides visual enhancement and utility for monitoring tasks. In particular, SR has been increasingly developed for satellite-based Earth observation, with applications in urban planning, agriculture, ecology, and disaster response. However, existing SR studies and benchmarks typically use fidelity metrics such as PSNR or SSIM, whereas the true utility of super-resolved images lies in supporting downstream tasks such as land cover classification, biomass estimation, and change detection. To bridge this gap, we introduce GeoSR-Bench, a downstream task-integrated SR benchmark dataset to evaluate SR models beyond fidelity metrics. GeoSR-Bench comprises spatially co-located, temporally aligned, and quality-controlled image pairs from about 36,000 locations across diverse land covers, spanning resolutions from 500m to 0.6m. To the best of our knowledge, GeoSR-Bench is the first SR benchmark that directly connects improved image resolution from SR models with downstream Earth monitoring tasks, including land cover segmentation, infrastructure mapping, and biophysical variable estimation. Using GeoSR-Bench, we benchmark GAN, transformer, neural operator, and diffusion-based SR models on perceptual quality and downstream task performance. We conduct experiments with 270 settings, covering 2 cross-platform SR tasks, 9 SR models, 3 downstream task models, and 5 downstream tasks for each SR task. The results show that improvements in traditional SR metrics often do not correlate with gains in task performance, and the correlations can be negative, indicating that these metrics provide limited guidance for selecting superior models for downstream tasks. This reveals the need to integrate downstream tasks into SR model development and evaluation.

Jia Li, Xiang Li, Xiaowei Jia et al.

Causal DAGs(Directed Acyclic Graphs) are usually considered in a 2D plane. Edges indicate causal effects' directions and imply their corresponding time-passings. Due to the natural restriction of statistical models, effect estimation is usually approximated by averaging the individuals' correlations, i.e., observational changes over a specific time. However, in the context of Machine Learning on large-scale questions with complex DAGs, such slight biases can snowball to distort global models - More importantly, it has practically impeded the development of AI, for instance, the weak generalizability of causal models. In this paper, we redefine causal DAG as \emph{do-DAG}, in which variables' values are no longer time-stamp-dependent, and timelines can be seen as axes. By geometric explanation of multi-dimensional do-DAG, we identify the \emph{Causal Representation Bias} and its necessary factors, differentiated from common confounding biases. Accordingly, a DL(Deep Learning)-based framework will be proposed as the general solution, along with a realization method and experiments to verify its feasibility.

Shengyu Chen, Tianshu Bao, Peyman Givi et al.

Simulating turbulence is critical for many societally important applications in aerospace engineering, environmental science, the energy industry, and biomedicine. Large eddy simulation (LES) has been widely used as an alternative to direct numerical simulation (DNS) for simulating turbulent flows due to its reduced computational cost. However, LES is unable to capture all of the scales of turbulent transport accurately. Reconstructing DNS from low-resolution LES is critical for many scientific and engineering disciplines, but it poses many challenges to existing super-resolution methods due to the spatio-temporal complexity of turbulent flows. In this work, we propose a new physics-guided neural network for reconstructing the sequential DNS from low-resolution LES data. The proposed method leverages the partial differential equation that underlies the flow dynamics in the design of spatio-temporal model architecture. A degradation-based refinement method is also developed to enforce physical constraints and further reduce the accumulated reconstruction errors over long periods. The results on two different types of turbulent flow data confirm the superiority of the proposed method in reconstructing the high-resolution DNS data and preserving the physical characteristics of flow transport.

Shengyu Chen, Shihang Feng, Yao Huang et al.

Hybrid Optimization Software Suite (HOSS), which is a combined finite-discrete element method (FDEM), is one of the advanced approaches to simulating high-fidelity fracture and fragmentation processes but the application of pure HOSS simulation is computationally expensive. At the same time, machine learning methods, shown tremendous success in several scientific problems, are increasingly being considered promising alternatives to physics-based models in the scientific domains. Thus, our goal in this work is to build a new data-driven methodology to reconstruct the crack fracture accurately in the spatial and temporal fields. We leverage physical constraints to regularize the fracture propagation in the long-term reconstruction. In addition, we introduce perceptual loss and several extra pure machine learning optimization approaches to improve the reconstruction performance of fracture data further. We demonstrate the effectiveness of our proposed method through both extrapolation and interpolation experiments. The results confirm that our proposed method can reconstruct high-fidelity fracture data over space and time in terms of pixel-wise reconstruction error and structural similarity. Visual comparisons also show promising results in long-term

Can Zheng, Yanshan Wang, Xiaowei Jia

Semantic textual similarity (STS) in the clinical domain helps improve diagnostic efficiency and produce concise texts for downstream data mining tasks. However, given the high degree of domain knowledge involved in clinic text, it remains challenging for general language models to infer implicit medical relationships behind clinical sentences and output similarities correctly. In this paper, we present a graph-augmented cyclic learning framework for similarity estimation in the clinical domain. The framework can be conveniently implemented on a state-of-art backbone language model, and improve its performance by leveraging domain knowledge through co-training with an auxiliary graph convolution network (GCN) based network. We report the success of introducing domain knowledge in GCN and the co-training framework by improving the Bio-clinical BERT baseline by 16.3% and 27.9%, respectively.

Haoran Li, Junqi Liu, Zexian Wang et al.

The modeling of environmental ecosystems plays a pivotal role in the sustainable management of our planet. Accurate prediction of key environmental variables over space and time can aid in informed policy and decision-making, thus improving people's livelihood. Recently, deep learning-based methods have shown promise in modeling the spatial-temporal relationships for predicting environmental variables. However, these approaches often fall short in handling incomplete features and distribution shifts, which are commonly observed in environmental data due to the substantial cost of data collection and malfunctions in measuring instruments. To address these issues, we propose LITE -- a multimodal large language model for environmental ecosystems modeling. Specifically, LITE unifies different environmental variables by transforming them into natural language descriptions and line graph images. Then, LITE utilizes unified encoders to capture spatial-temporal dynamics and correlations in different modalities. During this step, the incomplete features are imputed by a sparse Mixture-of-Experts framework, and the distribution shift is handled by incorporating multi-granularity information from past observations. Finally, guided by domain instructions, a language model is employed to fuse the multimodal representations for the prediction. Our experiments demonstrate that LITE significantly enhances performance in environmental spatial-temporal prediction across different domains compared to the best baseline, with a 41.25% reduction in prediction error. This justifies its effectiveness. Our data and code are available at https://github.com/hrlics/LITE.

Yue Wan, Jiayi Yuan, Zhiwei Feng et al.

Antigenic epitope presented by major histocompatibility complex II (MHC-II) proteins plays an essential role in immunotherapy. However, compared to the more widely studied MHC-I in computational immunotherapy, the study of MHC-II antigenic epitope poses significantly more challenges due to its complex binding specificity and ambiguous motif patterns. Consequently, existing datasets for MHC-II interactions are smaller and less standardized than those available for MHC-I. To address these challenges, we present a well-curated dataset derived from the Immune Epitope Database (IEDB) and other public sources. It not only extends and standardizes existing peptide-MHC-II datasets, but also introduces a novel antigen-MHC-II dataset with richer biological context. Leveraging this dataset, we formulate three major machine learning (ML) tasks of peptide binding, peptide presentation, and antigen presentation, which progressively capture the broader biological processes within the MHC-II antigen presentation pathway. We further employ a multi-scale evaluation framework to benchmark existing models, along with a comprehensive analysis over various modeling designs to this problem with a modular framework. Overall, this work serves as a valuable resource for advancing computational immunotherapy, providing a foundation for future research in ML guided epitope discovery and predictive modeling of immune responses.

Anuj Karpatne, Xiaowei Jia, Vipin Kumar

This paper presents an overview of scientific modeling and discusses the complementary strengths and weaknesses of ML methods for scientific modeling in comparison to process-based models. It also provides an introduction to the current state of research in the emerging field of scientific knowledge-guided machine learning (KGML) that aims to use both scientific knowledge and data in ML frameworks to achieve better generalizability, scientific consistency, and explainability of results. We discuss different facets of KGML research in terms of the type of scientific knowledge used, the form of knowledge-ML integration explored, and the method for incorporating scientific knowledge in ML. We also discuss some of the common categories of use cases in environmental sciences where KGML methods are being developed, using illustrative examples in each category.

Runlong Yu, Chonghao Qiu, Robert Ladwig et al.

Physics-guided machine learning (PGML) has become a prevalent approach in studying scientific systems due to its ability to integrate scientific theories for enhancing machine learning (ML) models. However, most PGML approaches are tailored to isolated and relatively simple tasks, which limits their applicability to complex systems involving multiple interacting processes and numerous influencing features. In this paper, we propose a \textit{\textbf{P}hysics-\textbf{G}uided \textbf{F}oundation \textbf{M}odel (\textbf{PGFM})} that combines pre-trained ML models and physics-based models and leverages their complementary strengths to improve the modeling of multiple coupled processes. To effectively conduct pre-training, we construct a simulated environmental system that encompasses a wide range of influencing features and various simulated variables generated by physics-based models. The model is pre-trained in this system to adaptively select important feature interactions guided by multi-task objectives. We then fine-tune the model for each specific task using true observations, while maintaining consistency with established physical theories, such as the principles of mass and energy conservation. We demonstrate the effectiveness of this methodology in modeling water temperature and dissolved oxygen dynamics in real-world lakes. The proposed PGFM is also broadly applicable to a range of scientific fields where physics-based models are being used.

Praveen Ravirathinam, Rahul Ghosh, Ankush Khandelwal et al.

Accurate and timely crop mapping is essential for yield estimation, insurance claims, and conservation efforts. Over the years, many successful machine learning models for crop mapping have been developed that use just the multi-spectral imagery from satellites to predict crop type over the area of interest. However, these traditional methods do not account for the physical processes that govern crop growth. At a high level, crop growth can be envisioned as physical parameters, such as weather and soil type, acting upon the plant leading to crop growth which can be observed via satellites. In this paper, we propose Weather-based Spatio-Temporal segmentation network with ATTention (WSTATT), a deep learning model that leverages this understanding of crop growth by formulating it as an inverse model that combines weather (Daymet) and satellite imagery (Sentinel-2) to generate accurate crop maps. We show that our approach provides significant improvements over existing algorithms that solely rely on spectral imagery by comparing segmentation maps and F1 classification scores. Furthermore, effective use of attention in WSTATT architecture enables detection of crop types earlier in the season (up to 5 months in advance), which is very useful for improving food supply projections. We finally discuss the impact of weather by correlating our results with crop phenology to show that WSTATT is able to capture physical properties of crop growth.

Runlong Yu, Chonghao Qiu, Robert Ladwig et al.

This paper introduces a \textit{Process-Guided Learning (Pril)} framework that integrates physical models with recurrent neural networks (RNNs) to enhance the prediction of dissolved oxygen (DO) concentrations in lakes, which is crucial for sustaining water quality and ecosystem health. Unlike traditional RNNs, which may deliver high accuracy but often lack physical consistency and broad applicability, the \textit{Pril} method incorporates differential DO equations for each lake layer, modeling it as a first-order linear solution using a forward Euler scheme with a daily timestep. However, this method is sensitive to numerical instabilities. When drastic fluctuations occur, the numerical integration is neither mass-conservative nor stable. Especially during stratified conditions, exogenous fluxes into each layer cause significant within-day changes in DO concentrations. To address this challenge, we further propose an \textit{Adaptive Process-Guided Learning (April)} model, which dynamically adjusts timesteps from daily to sub-daily intervals with the aim of mitigating the discrepancies caused by variations in entrainment fluxes. \textit{April} uses a generator-discriminator architecture to identify days with significant DO fluctuations and employs a multi-step Euler scheme with sub-daily timesteps to effectively manage these variations. We have tested our methods on a wide range of lakes in the Midwestern USA, and demonstrated robust capability in predicting DO concentrations even with limited training data. While primarily focused on aquatic ecosystems, this approach is broadly applicable to diverse scientific and engineering disciplines that utilize process-based models, such as power engineering, climate science, and biomedicine.

Runlong Yu, Shengyu Chen, Yiqun Xie et al.

Modeling environmental ecosystems is essential for effective resource management, sustainable development, and understanding complex ecological processes. However, traditional data-driven methods face challenges in capturing inherently complex and interconnected processes and are further constrained by limited observational data in many environmental applications. Foundation models, which leverages large-scale pre-training and universal representations of complex and heterogeneous data, offer transformative opportunities for capturing spatiotemporal dynamics and dependencies in environmental processes, and facilitate adaptation to a broad range of applications. This survey presents a comprehensive overview of foundation model applications in environmental science, highlighting advancements in common environmental use cases including forward prediction, data generation, data assimilation, downscaling, inverse modeling, model ensembling, and decision-making across domains. We also detail the process of developing these models, covering data collection, architecture design, training, tuning, and evaluation. Through discussions on these emerging methods as well as their future opportunities, we aim to promote interdisciplinary collaboration that accelerates advancements in machine learning for driving scientific discovery in addressing critical environmental challenges.

Zhihao Wang, Yiqun Xie, Zhili Li et al.

Fairness-awareness has emerged as an essential building block for the responsible use of artificial intelligence in real applications. In many cases, inequity in performance is due to the change in distribution over different regions. While techniques have been developed to improve the transferability of fairness, a solution to the problem is not always feasible with no samples from the new regions, which is a bottleneck for pure data-driven attempts. Fortunately, physics-based mechanistic models have been studied for many problems with major social impacts. We propose SimFair, a physics-guided fairness-aware learning framework, which bridges the data limitation by integrating physical-rule-based simulation and inverse modeling into the training design. Using temperature prediction as an example, we demonstrate the effectiveness of the proposed SimFair in fairness preservation.

Yunfei Wang, Ruoxi Jiang, Yingda Fan et al.

A diffusion probabilistic model (DPM) is a generative model renowned for its ability to produce high-quality outputs in tasks such as image and audio generation. However, training DPMs on large, high-dimensional datasets such as high-resolution images or audio incurs significant computational, energy, and hardware costs. In this work, we introduce efficient quantum algorithms for implementing DPMs through various quantum ODE solvers. These algorithms highlight the potential of quantum Carleman linearization for diverse mathematical structures, leveraging state-of-the-art quantum linear system solvers (QLSS) or linear combination of Hamiltonian simulations (LCHS). Specifically, we focus on two approaches: DPM-solver-$k$ which employs exact $k$-th order derivatives to compute a polynomial approximation of $ε_θ(x_λ,λ)$; and UniPC which uses finite difference of $ε_θ(x_λ,λ)$ at different points $(x_{s_m}, λ_{s_m})$ to approximate higher-order derivatives. As such, this work represents one of the most direct and pragmatic applications of quantum algorithms to large-scale machine learning models, presumably taking substantial steps towards demonstrating the practical utility of quantum computing.

Yiqun Xie, Zhihao Wang, Weiye Chen et al.

Foundation models, i.e., very large deep learning models, have demonstrated impressive performances in various language and vision tasks that are otherwise difficult to reach using smaller-size models. The major success of GPT-type of language models is particularly exciting and raises expectations on the potential of foundation models in other domains including satellite remote sensing. In this context, great efforts have been made to build foundation models to test their capabilities in broader applications, and examples include Prithvi by NASA-IBM, Segment-Anything-Model, ViT, etc. This leads to an important question: Are foundation models always a suitable choice for different remote sensing tasks, and when or when not? This work aims to enhance the understanding of the status and suitability of foundation models for pixel-level classification using multispectral imagery at moderate resolution, through comparisons with traditional machine learning (ML) and regular-size deep learning models. Interestingly, the results reveal that in many scenarios traditional ML models still have similar or better performance compared to foundation models, especially for tasks where texture is less useful for classification. On the other hand, deep learning models did show more promising results for tasks where labels partially depend on texture (e.g., burn scar), while the difference in performance between foundation models and deep learning models is not obvious. The results conform with our analysis: The suitability of foundation models depend on the alignment between the self-supervised learning tasks and the real downstream tasks, and the typical masked autoencoder paradigm is not necessarily suitable for many remote sensing problems.

Shihong Ling, Yue Wan, Xiaowei Jia et al.

The rapid evolution of automated vehicles (AVs) has the potential to provide safer, more efficient, and comfortable travel options. However, these systems face challenges regarding reliability in complex driving scenarios. Recent explainable AV architectures neglect crucial information related to inherent uncertainties while providing explanations for actions. To overcome such challenges, our study builds upon the "object-induced" model approach that prioritizes the role of objects in scenes for decision-making and integrates uncertainty assessment into the decision-making process using an evidential deep learning paradigm with a Beta prior. Additionally, we explore several advanced training strategies guided by uncertainty, including uncertainty-guided data reweighting and augmentation. Leveraging the BDD-OIA dataset, our findings underscore that the model, through these enhancements, not only offers a clearer comprehension of AV decisions and their underlying reasoning but also surpasses existing baselines across a broad range of scenarios.

Runlong Yu, Robert Ladwig, Xiang Xu et al.

Accurate prediction of dissolved oxygen (DO) concentrations in lakes requires a comprehensive study of phenological patterns across ecosystems, highlighting the need for precise selection of interactions amongst external factors and internal physical-chemical-biological variables. This paper presents the Multi-population Cognitive Evolutionary Search (MCES), a novel evolutionary algorithm for complex feature interaction selection problems. MCES allows models within every population to evolve adaptively, selecting relevant feature interactions for different lake types and tasks. Evaluated on diverse lakes in the Midwestern USA, MCES not only consistently produces accurate predictions with few observed labels but also, through gene maps of models, reveals sophisticated phenological patterns of different lake types, embodying the innovative concept of "AI from nature, for nature".

Runlong Yu, Shengyu Chen, Yiqun Xie et al.

Modeling environmental ecosystems is essential for effective resource management, sustainable development, and understanding complex ecological processes. However, traditional methods frequently struggle with the inherent complexity, interconnectedness, and limited data of such systems. Foundation models, with their large-scale pre-training and universal representations, offer transformative opportunities by integrating diverse data sources, capturing spatiotemporal dependencies, and adapting to a broad range of tasks. This survey presents a comprehensive overview of foundation model applications in environmental science, highlighting advancements in forward prediction, data generation, data assimilation, downscaling, model ensembling, and decision-making across domains. We also detail the development process of these models, covering data collection, architecture design, training, tuning, and evaluation. By showcasing these emerging methods, we aim to foster interdisciplinary collaboration and advance the integration of cutting-edge machine learning for sustainable solutions in environmental science.

Weiye Chen, Yiqun Xie, Xiaowei Jia et al.

When dealing with data from distinct locations, machine learning algorithms tend to demonstrate an implicit preference of some locations over the others, which constitutes biases that sabotage the spatial fairness of the algorithm. This unfairness can easily introduce biases in subsequent decision-making given broad adoptions of learning-based solutions in practice. However, locational biases in AI are largely understudied. To mitigate biases over locations, we propose a locational meta-referee (Meta-Ref) to oversee the few-shot meta-training and meta-testing of a deep neural network. Meta-Ref dynamically adjusts the learning rates for training samples of given locations to advocate a fair performance across locations, through an explicit consideration of locational biases and the characteristics of input data. We present a three-phase training framework to learn both a meta-learning-based predictor and an integrated Meta-Ref that governs the fairness of the model. Once trained with a distribution of spatial tasks, Meta-Ref is applied to samples from new spatial tasks (i.e., regions outside the training area) to promote fairness during the fine-tune step. We carried out experiments with two case studies on crop monitoring and transportation safety, which show Meta-Ref can improve locational fairness while keeping the overall prediction quality at a similar level.

Lingyao Li, Runlong Yu, Qikai Hu et al.

Image geolocalization, the task of identifying the geographic location depicted in an image, is important for applications in crisis response, digital forensics, and location-based intelligence. While recent advances in large language models (LLMs) offer new opportunities for visual reasoning, their ability to perform image geolocalization remains underexplored. In this study, we introduce a benchmark called IMAGEO-Bench that systematically evaluates accuracy, distance error, geospatial bias, and reasoning process. Our benchmark includes three diverse datasets covering global street scenes, points of interest (POIs) in the United States, and a private collection of unseen images. Through experiments on 10 state-of-the-art LLMs, including both open- and closed-source models, we reveal clear performance disparities, with closed-source models generally showing stronger reasoning. Importantly, we uncover geospatial biases as LLMs tend to perform better in high-resource regions (e.g., North America, Western Europe, and California) while exhibiting degraded performance in underrepresented areas. Regression diagnostics demonstrate that successful geolocalization is primarily dependent on recognizing urban settings, outdoor environments, street-level imagery, and identifiable landmarks. Overall, IMAGEO-Bench provides a rigorous lens into the spatial reasoning capabilities of LLMs and offers implications for building geolocation-aware AI systems.

Qi Cheng, Licheng Liu, Yao Zhang et al.

Agricultural monitoring is critical for ensuring food security, maintaining sustainable farming practices, informing policies on mitigating food shortage, and managing greenhouse gas emissions. Traditional process-based physical models are often designed and implemented for specific situations, and their parameters could also be highly uncertain. In contrast, data-driven models often use black-box structures and does not explicitly model the inter-dependence between different ecological variables. As a result, they require extensive training data and lack generalizability to different tasks with data distribution shifts and inconsistent observed variables. To address the need for more universal models, we propose a knowledge-guided encoder-decoder model, which can predict key crop variables by leveraging knowledge of underlying processes from multiple physical models. The proposed method also integrates a language model to process complex and inconsistent inputs and also utilizes it to implement a model selection mechanism for selectively combining the knowledge from different physical models. Our evaluations on predicting carbon and nitrogen fluxes for multiple sites demonstrate the effectiveness and robustness of the proposed model under various scenarios.

Shaoming Xu, Arvind Renganathan, Ankush Khandelwal et al.

Streamflow, vital for water resource management, is governed by complex hydrological systems involving intermediate processes driven by meteorological forces. While deep learning models have achieved state-of-the-art results of streamflow prediction, their end-to-end single-task learning approach often fails to capture the causal relationships within these systems. To address this, we propose Hierarchical Conditional Multi-Task Learning (HCMTL), a hierarchical approach that jointly models soil water and snowpack processes based on their causal connections to streamflow. HCMTL utilizes task embeddings to connect network modules, enhancing flexibility and expressiveness while capturing unobserved processes beyond soil water and snowpack. It also incorporates the Conditional Mini-Batch strategy to improve long time series modeling. We compare HCMTL with five baselines on a global dataset. HCMTL's superior performance across hundreds of drainage basins over extended periods shows that integrating domain-specific causal knowledge into deep learning enhances both prediction accuracy and interpretability. This is essential for advancing our understanding of complex hydrological systems and supporting efficient water resource management to mitigate natural disasters like droughts and floods.

Kshitij Tayal, Arvind Renganathan, Xiaowei Jia et al.

Accurate long-term predictions are the foundations for many machine learning applications and decision-making processes. Traditional time series approaches for prediction often focus on either autoregressive modeling, which relies solely on past observations of the target ``endogenous variables'', or forward modeling, which considers only current covariate drivers ``exogenous variables''. However, effectively integrating past endogenous and past exogenous with current exogenous variables remains a significant challenge. In this paper, we propose ExoTST, a novel transformer-based framework that effectively incorporates current exogenous variables alongside past context for improved time series prediction. To integrate exogenous information efficiently, ExoTST leverages the strengths of attention mechanisms and introduces a novel cross-temporal modality fusion module. This module enables the model to jointly learn from both past and current exogenous series, treating them as distinct modalities. By considering these series separately, ExoTST provides robustness and flexibility in handling data uncertainties that arise from the inherent distribution shift between historical and current exogenous variables. Extensive experiments on real-world carbon flux datasets and time series benchmarks demonstrate ExoTST's superior performance compared to state-of-the-art baselines, with improvements of up to 10\% in prediction accuracy. Moreover, ExoTST exhibits strong robustness against missing values and noise in exogenous drivers, maintaining consistent performance in real-world situations where these imperfections are common.

Shiyuan Luo, Chonghao Qiu, Runlong Yu et al.

Environmental modeling faces critical challenges in predicting ecosystem dynamics across unmonitored regions due to limited and geographically imbalanced observation data. This challenge is compounded by spatial heterogeneity, causing models to learn spurious patterns that fit only local data. Unlike conventional domain generalization, environmental modeling must preserve invariant physical relationships and temporal coherence during augmentation. In this paper, we introduce Generalizable Representation Enhancement via Auxiliary Transformations (GREAT), a framework that effectively augments available datasets to improve predictions in completely unseen regions. GREAT guides the augmentation process to ensure that the original governing processes can be recovered from the augmented data, and the inclusion of the augmented data leads to improved model generalization. Specifically, GREAT learns transformation functions at multiple layers of neural networks to augment both raw environmental features and temporal influence. They are refined through a novel bi-level training process that constrains augmented data to preserve key patterns of the original source data. We demonstrate GREAT's effectiveness on stream temperature prediction across six ecologically diverse watersheds in the eastern U.S., each containing multiple stream segments. Experimental results show that GREAT significantly outperforms existing methods in zero-shot scenarios. This work provides a practical solution for environmental applications where comprehensive monitoring is infeasible.

Shengyu Chen, Shihang Feng, Yi Luo et al.

Ultrasound brain imaging remains challenging due to the large difference in sound speed between the skull and brain tissues and the difficulty of coupling large probes to the skull. This work aims to achieve quantitative transcranial ultrasound by reconstructing an accurate speed-of-sound (SoS) map of the brain. Traditional physics-based full-waveform inversion (FWI) is limited by weak signals caused by skull-induced attenuation, mode conversion, and phase aberration, as well as incomplete spatial coverage since full-aperture arrays are clinically impractical. In contrast, purely data-driven methods that learn directly from raw ultrasound data often fail to model the complex nonlinear and nonlocal wave propagation through bone, leading to anatomically plausible but quantitatively biased SoS maps under low signal-to-noise and sparse-aperture conditions. To address these issues, we propose BrainPuzzle, a hybrid two-stage framework that combines physical modeling with machine learning. In the first stage, reverse time migration (time-reversal acoustics) is applied to multi-angle acquisitions to produce migration fragments that preserve structural details even under low SNR. In the second stage, a transformer-based super-resolution encoder-decoder with a graph-based attention unit (GAU) fuses these fragments into a coherent and quantitatively accurate SoS image. A partial-array acquisition strategy using a movable low-count transducer set improves feasibility and coupling, while the hybrid algorithm compensates for the missing aperture. Experiments on two synthetic datasets show that BrainPuzzle achieves superior SoS reconstruction accuracy and image completeness, demonstrating its potential for advancing quantitative ultrasound brain imaging.

Shiyuan Luo, Runlong Yu, Shengyu Chen et al.

Understanding environmental ecosystems is vital for the sustainable management of our planet. However,existing physics-based and data-driven models often fail to generalize to varying spatial regions and scales due to the inherent data heterogeneity presented in real environmental ecosystems. This generalization issue is further exacerbated by the limited observation samples available for model training. To address these issues, we propose Geo-STARS, a geo-aware spatio-temporal modeling framework for predicting stream water temperature across different watersheds and spatial scales. The major innovation of Geo-STARS is the introduction of geo-aware embedding, which leverages geographic information to explicitly capture shared principles and patterns across spatial regions and scales. We further integrate the geo-aware embedding into a gated spatio-temporal graph neural network. This design enables the model to learn complex spatial and temporal patterns guided by geographic and hydrological context, even with sparse or no observational data. We evaluate Geo-STARS's efficacy in predicting stream water temperature, which is a master factor for water quality. Using real-world datasets spanning 37 years across multiple watersheds along the eastern coast of the United States, Geo-STARS demonstrates its superior generalization performance across both regions and scales, outperforming state-of-the-art baselines. These results highlight the promise of Geo-STARS for scalable, data-efficient environmental monitoring and decision-making.

Shiyuan Luo, Runlong Yu, Chonghao Qiu et al.

The discovery of environmental knowledge depends on labeled task-specific data, but is often constrained by the high cost of data collection. Existing machine learning approaches usually struggle to generalize in data-sparse or atypical conditions. To this end, we propose an Augmentation-Adaptive Self-Supervised Learning (A$^2$SL) framework, which retrieves relevant observational samples to enhance modeling of the target ecosystem. Specifically, we introduce a multi-level pairwise learning loss to train a scenario encoder that captures varying degrees of similarity among scenarios. These learned similarities drive a retrieval mechanism that supplements a target scenario with relevant data from different locations or time periods. Furthermore, to better handle variable scenarios, particularly under atypical or extreme conditions where traditional models struggle, we design an augmentation-adaptive mechanism that selectively enhances these scenarios through targeted data augmentation. Using freshwater ecosystems as a case study, we evaluate A$^2$SL in modeling water temperature and dissolved oxygen dynamics in real-world lakes. Experimental results show that A$^2$SL significantly improves predictive accuracy and enhances robustness in data-scarce and atypical scenarios. Although this study focuses on freshwater ecosystems, the A$^2$SL framework offers a broadly applicable solution in various scientific domains.

Yiming Sun, Shuo Chen, Shengyu Chen et al.

Methane (CH$_4$) is the second most powerful greenhouse gas after carbon dioxide and plays a crucial role in climate change due to its high global warming potential. Accurately modeling CH$_4$ fluxes across the globe and at fine temporal scales is essential for understanding its spatial and temporal variability and developing effective mitigation strategies. In this work, we introduce the first-of-its-kind cross-scale global wetland methane benchmark dataset (X-MethaneWet), which synthesizes physics-based model simulation data from TEM-MDM and the real-world observation data from FLUXNET-CH$_4$. This dataset can offer opportunities for improving global wetland CH$_4$ modeling and science discovery with new AI algorithms. To set up AI model baselines for methane flux prediction, we evaluate the performance of various sequential deep learning models on X-MethaneWet. Furthermore, we explore four different transfer learning techniques to leverage simulated data from TEM-MDM to improve the generalization of deep learning models on real-world FLUXNET-CH$_4$ observations. Our extensive experiments demonstrate the effectiveness of these approaches, highlighting their potential for advancing methane emission modeling and contributing to the development of more accurate and scalable AI-driven climate models.

Qi Cheng, Licheng Liu, Qing Zhu et al.

Evaluating ecological time series is critical for benchmarking model performance in many important applications, including predicting greenhouse gas fluxes, capturing carbon-nitrogen dynamics, and monitoring hydrological cycles. Traditional numerical metrics (e.g., R-squared, root mean square error) have been widely used to quantify the similarity between modeled and observed ecosystem variables, but they often fail to capture domain-specific temporal patterns critical to ecological processes. As a result, these methods are often accompanied by expert visual inspection, which requires substantial human labor and limits the applicability to large-scale evaluation. To address these challenges, we propose a novel framework that integrates metric learning with large language model (LLM)-based natural language policy extraction to develop interpretable evaluation criteria. The proposed method processes pairwise annotations and implements a policy optimization mechanism to generate and combine different assessment metrics. The results obtained on multiple datasets for evaluating the predictions of crop gross primary production and carbon dioxide flux have confirmed the effectiveness of the proposed method in capturing target assessment preferences, including both synthetically generated and expert-annotated model comparisons. The proposed framework bridges the gap between numerical metrics and expert knowledge while providing interpretable evaluation policies that accommodate the diverse needs of different ecosystem modeling studies.

Yingda Fan, Runlong Yu, Janet R. Barclay et al.

Water temperature can vary substantially even across short distances within the same sub-watershed. Accurate prediction of stream water temperature at fine spatial resolutions (i.e., fine scales, $\leq$ 1 km) enables precise interventions to maintain water quality and protect aquatic habitats. Although spatiotemporal models have made substantial progress in spatially coarse time series modeling, challenges persist in predicting at fine spatial scales due to the lack of data at that scale.To address the problem of insufficient fine-scale data, we propose a Multi-Scale Graph Learning (MSGL) method. This method employs a multi-task learning framework where coarse-scale graph learning, bolstered by larger datasets, simultaneously enhances fine-scale graph learning. Although existing multi-scale or multi-resolution methods integrate data from different spatial scales, they often overlook the spatial correspondences across graph structures at various scales. To address this, our MSGL introduces an additional learning task, cross-scale interpolation learning, which leverages the hydrological connectedness of stream locations across coarse- and fine-scale graphs to establish cross-scale connections, thereby enhancing overall model performance. Furthermore, we have broken free from the mindset that multi-scale learning is limited to synchronous training by proposing an Asynchronous Multi-Scale Graph Learning method (ASYNC-MSGL). Extensive experiments demonstrate the state-of-the-art performance of our method for anti-sparse downscaling of daily stream temperatures in the Delaware River Basin, USA, highlighting its potential utility for water resources monitoring and management.

Shengyu Chen, Peyman Givi, Can Zheng et al.

The precise simulation of turbulent flows holds immense significance across various scientific and engineering domains, including climate science, freshwater science, and energy-efficient manufacturing. Within the realm of simulating turbulent flows, large eddy simulation (LES) has emerged as a prevalent alternative to direct numerical simulation (DNS), offering computational efficiency. However, LES cannot accurately capture the full spectrum of turbulent transport scales and is present only at a lower spatial resolution. Reconstructing high-fidelity DNS data from the lower-resolution LES data is essential for numerous applications, but it poses significant challenges to existing super-resolution techniques, primarily due to the complex spatio-temporal nature of turbulent flows. This paper proposes a novel flow reconstruction approach that leverages physical knowledge to model flow dynamics. Different from traditional super-resolution techniques, the proposed approach uses LES data only in the testing phase through a degradation-based refinement approach to enforce physical constraints and mitigate cumulative reconstruction errors over time. Furthermore, a feature sampling strategy is developed to enable flow data reconstruction across different resolutions. The results on two distinct sets of turbulent flow data indicate the effectiveness of the proposed method in reconstructing high-resolution DNS data, preserving the inherent physical attributes of flow transport, and achieving DNS reconstruction at different resolutions.

Erhu He, Declan Kutscher, Yiqun Xie et al.

This work introduces a novel graph neural networks (GNNs)-based method to predict stream water temperature and reduce model bias across locations of different income and education levels. Traditional physics-based models often have limited accuracy because they are necessarily approximations of reality. Recently, there has been an increasing interest of using GNNs in modeling complex water dynamics in stream networks. Despite their promise in improving the accuracy, GNNs can bring additional model bias through the aggregation process, where node features are updated by aggregating neighboring nodes. The bias can be especially pronounced when nodes with similar sensitive attributes are frequently connected. We introduce a new method that leverages physical knowledge to represent the node influence in GNNs, and then utilizes physics-based influence to refine the selection and weights over the neighbors. The objective is to facilitate equitable treatment over different sensitive groups in the graph aggregation, which helps reduce spatial bias over locations, especially for those in underprivileged groups. The results on the Delaware River Basin demonstrate the effectiveness of the proposed method in preserving equitable performance across locations in different sensitive groups.

Mehdi Ramezanpour, Anne M. Robertson, Yasutaka Tobe et al.

Vascular calcification is implicated as an important factor in major adverse cardiovascular events (MACE), including heart attack and stroke. A controversy remains over how to integrate the diverse forms of vascular calcification into clinical risk assessment tools. Even the commonly used calcium score for coronary arteries, which assumes risk scales positively with total calcification, has important inconsistencies. Fundamental studies are needed to determine how risk is influenced by the diverse calcification phenotypes. However, studies of these kinds are hindered by the lack of high-throughput, objective, and non-destructive tools for classifying calcification in imaging data sets. Here, we introduce a new classification system for phenotyping calcification along with a semi-automated, non-destructive pipeline that can distinguish these phenotypes in even atherosclerotic tissues. The pipeline includes a deep-learning-based framework for segmenting lipid pools in noisy micro-CT images and an unsupervised clustering framework for categorizing calcification based on size, clustering, and topology. This approach is illustrated for five vascular specimens, providing phenotyping for thousands of calcification particles across as many as 3200 images in less than seven hours. Average Dice Similarity Coefficients of 0.96 and 0.87 could be achieved for tissue and lipid pool, respectively, with training and validation needed on only 13 images despite the high heterogeneity in these tissues. By introducing an efficient and comprehensive approach to phenotyping calcification, this work enables large-scale studies to identify a more reliable indicator of the risk of cardiovascular events, a leading cause of global mortality and morbidity.

Xiaowei Jia, Shengyu Chen, Yiqun Xie et al.

This paper proposes a new data-driven method for predicting water temperature in stream networks with reservoirs. The water flows released from reservoirs greatly affect the water temperature of downstream river segments. However, the information of released water flow is often not available for many reservoirs, which makes it difficult for data-driven models to capture the impact to downstream river segments. In this paper, we first build a state-aware graph model to represent the interactions amongst streams and reservoirs, and then propose a parallel learning structure to extract the reservoir release information and use it to improve the prediction. In particular, for reservoirs with no available release information, we mimic the water managers' release decision process through a pseudo-prospective learning method, which infers the release information from anticipated water temperature dynamics. For reservoirs with the release information, we leverage a physics-based model to simulate the water release temperature and transfer such information to guide the learning process for other reservoirs. The evaluation for the Delaware River Basin shows that the proposed method brings over 10\% accuracy improvement over existing data-driven models for stream temperature prediction when the release data is not available for any reservoirs. The performance is further improved after we incorporate the release data and physical simulations for a subset of reservoirs.

Shengyu Chen, Alison Appling, Samantha Oliver et al.

Accurate prediction of water temperature in streams is critical for monitoring and understanding biogeochemical and ecological processes in streams. Stream temperature is affected by weather patterns (such as solar radiation) and water flowing through the stream network. Additionally, stream temperature can be substantially affected by water releases from man-made reservoirs to downstream segments. In this paper, we propose a heterogeneous recurrent graph model to represent these interacting processes that underlie stream-reservoir networks and improve the prediction of water temperature in all river segments within a network. Because reservoir release data may be unavailable for certain reservoirs, we further develop a data assimilation mechanism to adjust the deep learning model states to correct for the prediction bias caused by reservoir releases. A well-trained temporal modeling component is needed in order to use adjusted states to improve future predictions. Hence, we also introduce a simulation-based pre-training strategy to enhance the model training. Our evaluation for the Delaware River Basin has demonstrated the superiority of our proposed method over multiple existing methods. We have extensively studied the effect of the data assimilation mechanism under different scenarios. Moreover, we show that the proposed method using the pre-training strategy can still produce good predictions even with limited training data.

Rahul Ghosh, Arvind Renganathan, Kshitij Tayal et al.

Machine Learning is beginning to provide state-of-the-art performance in a range of environmental applications such as streamflow prediction in a hydrologic basin. However, building accurate broad-scale models for streamflow remains challenging in practice due to the variability in the dominant hydrologic processes, which are best captured by sets of process-related basin characteristics. Existing basin characteristics suffer from noise and uncertainty, among many other things, which adversely impact model performance. To tackle the above challenges, in this paper, we propose a novel Knowledge-guided Self-Supervised Learning (KGSSL) inverse framework to extract system characteristics from driver and response data. This first-of-its-kind framework achieves robust performance even when characteristics are corrupted. We show that KGSSL achieves state-of-the-art results for streamflow modeling for CAMELS (Catchment Attributes and MEteorology for Large-sample Studies) which is a widely used hydrology benchmark dataset. Specifically, KGSSL outperforms other methods by up to 16 \% in reconstructing characteristics. Furthermore, we show that KGSSL is relatively more robust to distortion than baseline methods, and outperforms the baseline model by 35\% when plugging in KGSSL inferred characteristics.

Shengyu Chen, Shervin Sammak, Peyman Givi et al.

Direct numerical simulation (DNS) of turbulent flows is computationally expensive and cannot be applied to flows with large Reynolds numbers. Large eddy simulation (LES) is an alternative that is computationally less demanding, but is unable to capture all of the scales of turbulent transport accurately. Our goal in this work is to build a new data-driven methodology based on super-resolution techniques to reconstruct DNS data from LES predictions. We leverage the underlying physical relationships to regularize the relationships amongst different physical variables. We also introduce a hierarchical generative process and a reverse degradation process to fully explore the correspondence between DNS and LES data. We demonstrate the effectiveness of our method through a single-snapshot experiment and a cross-time experiment. The results confirm that our method can better reconstruct high-resolution DNS data over space and over time in terms of pixel-wise reconstruction error and structural similarity. Visual comparisons show that our method performs much better in capturing fine-level flow dynamics.

Guruprasad Nayak, Rahul Ghosh, Xiaowei Jia et al.

In many applications, finding adequate labeled data to train predictive models is a major challenge. In this work, we propose methods to use group-level binary labels as weak supervision to train instance-level binary classification models. Aggregate labels are common in several domains where annotating on a group-level might be cheaper or might be the only way to provide annotated data without infringing on privacy. We model group-level labels as Class Conditional Noisy (CCN) labels for individual instances and use the noisy labels to regularize predictions of the model trained on the strongly-labeled instances. Our experiments on real-world application of land cover mapping shows the utility of the proposed method in leveraging group-level labels, both in the presence and absence of class imbalance.

Rahul Ghosh, Xiaowei Jia, Chenxi Lin et al.

Collecting large annotated datasets in Remote Sensing is often expensive and thus can become a major obstacle for training advanced machine learning models. Common techniques of addressing this issue, based on the underlying idea of pre-training the Deep Neural Networks (DNN) on freely available large datasets, cannot be used for Remote Sensing due to the unavailability of such large-scale labeled datasets and the heterogeneity of data sources caused by the varying spatial and spectral resolution of different sensors. Self-supervised learning is an alternative approach that learns feature representation from unlabeled images without using any human annotations. In this paper, we introduce a new method for land cover mapping by using a clustering based pretext task for self-supervised learning. We demonstrate the effectiveness of the method on two societally relevant applications from the aspect of segmentation performance, discriminative feature representation learning and the underlying cluster structure. We also show the effectiveness of the active sampling using the clusters obtained from our method in improving the mapping accuracy given a limited budget of annotating.