Danielle C. Maddix

Zhihan Gao, Xingjian Shi, Boran Han et al. · amazon-science

Earth system forecasting has traditionally relied on complex physical models that are computationally expensive and require significant domain expertise. In the past decade, the unprecedented increase in spatiotemporal Earth observation data has enabled data-driven forecasting models using deep learning techniques. These models have shown promise for diverse Earth system forecasting tasks but either struggle with handling uncertainty or neglect domain-specific prior knowledge, resulting in averaging possible futures to blurred forecasts or generating physically implausible predictions. To address these limitations, we propose a two-stage pipeline for probabilistic spatiotemporal forecasting: 1) We develop PreDiff, a conditional latent diffusion model capable of probabilistic forecasts. 2) We incorporate an explicit knowledge alignment mechanism to align forecasts with domain-specific physical constraints. This is achieved by estimating the deviation from imposed constraints at each denoising step and adjusting the transition distribution accordingly. We conduct empirical studies on two datasets: N-body MNIST, a synthetic dataset with chaotic behavior, and SEVIR, a real-world precipitation nowcasting dataset. Specifically, we impose the law of conservation of energy in N-body MNIST and anticipated precipitation intensity in SEVIR. Experiments demonstrate the effectiveness of PreDiff in handling uncertainty, incorporating domain-specific prior knowledge, and generating forecasts that exhibit high operational utility.

Neil Ashton, Jordan B. Angel, Aditya S. Ghate et al.

This paper presents a new open-source high-fidelity dataset for Machine Learning (ML) containing 355 geometric variants of the Windsor body, to help the development and testing of ML surrogate models for external automotive aerodynamics. Each Computational Fluid Dynamics (CFD) simulation was run with a GPU-native high-fidelity Wall-Modeled Large-Eddy Simulations (WMLES) using a Cartesian immersed-boundary method using more than 280M cells to ensure the greatest possible accuracy. The dataset contains geometry variants that exhibits a wide range of flow characteristics that are representative of those observed on road-cars. The dataset itself contains the 3D time-averaged volume & boundary data as well as the geometry and force & moment coefficients. This paper discusses the validation of the underlying CFD methods as well as contents and structure of the dataset. To the authors knowledge, this represents the first, large-scale high-fidelity CFD dataset for the Windsor body with a permissive open-source license (CC-BY-SA).

Neil Ashton, Charles Mockett, Marian Fuchs et al.

Machine Learning (ML) has the potential to revolutionise the field of automotive aerodynamics, enabling split-second flow predictions early in the design process. However, the lack of open-source training data for realistic road cars, using high-fidelity CFD methods, represents a barrier to their development. To address this, a high-fidelity open-source (CC-BY-SA) public dataset for automotive aerodynamics has been generated, based on 500 parametrically morphed variants of the widely-used DrivAer notchback generic vehicle. Mesh generation and scale-resolving CFD was executed using consistent and validated automatic workflows representative of the industrial state-of-the-art. Geometries and rich aerodynamic data are published in open-source formats. To our knowledge, this is the first large, public-domain dataset for complex automotive configurations generated using high-fidelity CFD.

Matthias Karlbauer, Danielle C. Maddix, Abdul Fatir Ansari et al.

A large number of Deep Learning Weather Prediction (DLWP) architectures -- based on various backbones, including U-Net, Transformer, Graph Neural Network, and Fourier Neural Operator (FNO) -- have demonstrated their potential at forecasting atmospheric states. However, due to differences in training protocols, forecast horizons, and data choices, it remains unclear which (if any) of these methods and architectures are most suitable for weather forecasting and for future model development. Here, we step back and provide a detailed empirical analysis, under controlled conditions, comparing and contrasting the most prominent DLWP models, along with their backbones. We accomplish this by predicting synthetic two-dimensional incompressible Navier-Stokes and real-world global weather dynamics. On synthetic data, we observe favorable performance of FNO, while on the real-world WeatherBench dataset, our results demonstrate the suitability of ConvLSTM and SwinTransformer for short-to-mid-ranged forecasts. For long-ranged weather rollouts of up to 50 years, we observe superior stability and physical soundness in architectures that formulate a spherical data representation, i.e., GraphCast and Spherical FNO. The code is available at https://github.com/amazon-science/dlwp-benchmark.

Derek Hansen, Danielle C. Maddix, Shima Alizadeh et al.

Recent work in scientific machine learning (SciML) has focused on incorporating partial differential equation (PDE) information into the learning process. Much of this work has focused on relatively "easy" PDE operators (e.g., elliptic and parabolic), with less emphasis on relatively "hard" PDE operators (e.g., hyperbolic). Within numerical PDEs, the latter problem class requires control of a type of volume element or conservation constraint, which is known to be challenging. Delivering on the promise of SciML requires seamlessly incorporating both types of problems into the learning process. To address this issue, we propose ProbConserv, a framework for incorporating conservation constraints into a generic SciML architecture. To do so, ProbConserv combines the integral form of a conservation law with a Bayesian update. We provide a detailed analysis of ProbConserv on learning with the Generalized Porous Medium Equation (GPME), a widely-applicable parameterized family of PDEs that illustrates the qualitative properties of both easier and harder PDEs. ProbConserv is effective for easy GPME variants, performing well with state-of-the-art competitors; and for harder GPME variants it outperforms other approaches that do not guarantee volume conservation. ProbConserv seamlessly enforces physical conservation constraints, maintains probabilistic uncertainty quantification (UQ), and deals well with shocks and heteroscedasticities. In each case, it achieves superior predictive performance on downstream tasks.

Xiyuan Zhang, Xiaoyong Jin, Karthick Gopalswamy et al.

Transformer-based models have gained large popularity and demonstrated promising results in long-term time-series forecasting in recent years. In addition to learning attention in time domain, recent works also explore learning attention in frequency domains (e.g., Fourier domain, wavelet domain), given that seasonal patterns can be better captured in these domains. In this work, we seek to understand the relationships between attention models in different time and frequency domains. Theoretically, we show that attention models in different domains are equivalent under linear conditions (i.e., linear kernel to attention scores). Empirically, we analyze how attention models of different domains show different behaviors through various synthetic experiments with seasonality, trend and noise, with emphasis on the role of softmax operation therein. Both these theoretical and empirical analyses motivate us to propose a new method: TDformer (Trend Decomposition Transformer), that first applies seasonal-trend decomposition, and then additively combines an MLP which predicts the trend component with Fourier attention which predicts the seasonal component to obtain the final prediction. Extensive experiments on benchmark time-series forecasting datasets demonstrate that TDformer achieves state-of-the-art performance against existing attention-based models.

Neil Ashton, Danielle C. Maddix, Samuel Gundry et al.

The development of Machine Learning (ML) methods for Computational Fluid Dynamics (CFD) is currently limited by the lack of openly available training data. This paper presents a new open-source dataset comprising of high fidelity, scale-resolving CFD simulations of 500 geometric variations of the Ahmed Car Body - a simplified car-like shape that exhibits many of the flow topologies that are present on bluff bodies such as road vehicles. The dataset contains simulation results that exhibit a broad set of fundamental flow physics such as geometry and pressure-induced flow separation as well as 3D vortical structures. Each variation of the Ahmed car body were run using a high-fidelity, time-accurate, hybrid Reynolds-Averaged Navier-Stokes (RANS) - Large-Eddy Simulation (LES) turbulence modelling approach using the open-source CFD code OpenFOAM. The dataset contains boundary, volume, geometry, and time-averaged forces/moments in widely used open-source formats. In addition, the OpenFOAM case setup is provided so that others can reproduce or extend the dataset. This represents to the authors knowledge, the first open-source large-scale dataset using high-fidelity CFD methods for the widely used Ahmed car body that is available to freely download with a permissive license (CC-BY-SA).

Mike Van Ness, Huibin Shen, Hao Wang et al.

Meta-forecasting is a newly emerging field which combines meta-learning and time series forecasting. The goal of meta-forecasting is to train over a collection of source time series and generalize to new time series one-at-a-time. Previous approaches in meta-forecasting achieve competitive performance, but with the restriction of training a separate model for each sampling frequency. In this work, we investigate meta-forecasting over different sampling frequencies, and introduce a new model, the Continuous Frequency Adapter (CFA), specifically designed to learn frequency-invariant representations. We find that CFA greatly improves performance when generalizing to unseen frequencies, providing a first step towards forecasting over larger multi-frequency datasets.

Nadim Saad, Gaurav Gupta, Shima Alizadeh et al.

Boundary conditions (BCs) are important groups of physics-enforced constraints that are necessary for solutions of Partial Differential Equations (PDEs) to satisfy at specific spatial locations. These constraints carry important physical meaning, and guarantee the existence and the uniqueness of the PDE solution. Current neural-network based approaches that aim to solve PDEs rely only on training data to help the model learn BCs implicitly. There is no guarantee of BC satisfaction by these models during evaluation. In this work, we propose Boundary enforcing Operator Network (BOON) that enables the BC satisfaction of neural operators by making structural changes to the operator kernel. We provide our refinement procedure, and demonstrate the satisfaction of physics-based BCs, e.g. Dirichlet, Neumann, and periodic by the solutions obtained by BOON. Numerical experiments based on multiple PDEs with a wide variety of applications indicate that the proposed approach ensures satisfaction of BCs, and leads to more accurate solutions over the entire domain. The proposed correction method exhibits a (2X-20X) improvement over a given operator model in relative $L^2$ error (0.000084 relative $L^2$ error for Burgers' equation).

Abdul Fatir Ansari, Lorenzo Stella, Caner Turkmen et al.

We introduce Chronos, a simple yet effective framework for pretrained probabilistic time series models. Chronos tokenizes time series values using scaling and quantization into a fixed vocabulary and trains existing transformer-based language model architectures on these tokenized time series via the cross-entropy loss. We pretrained Chronos models based on the T5 family (ranging from 20M to 710M parameters) on a large collection of publicly available datasets, complemented by a synthetic dataset that we generated via Gaussian processes to improve generalization. In a comprehensive benchmark consisting of 42 datasets, and comprising both classical local models and deep learning methods, we show that Chronos models: (a) significantly outperform other methods on datasets that were part of the training corpus; and (b) have comparable and occasionally superior zero-shot performance on new datasets, relative to methods that were trained specifically on them. Our results demonstrate that Chronos models can leverage time series data from diverse domains to improve zero-shot accuracy on unseen forecasting tasks, positioning pretrained models as a viable tool to greatly simplify forecasting pipelines.

Chaoran Cheng, Boran Han, Danielle C. Maddix et al.

Generative models that satisfy hard constraints are critical in many scientific and engineering applications, where physical laws or system requirements must be strictly respected. Many existing constrained generative models, especially those developed for computer vision, rely heavily on gradient information, which is often sparse or computationally expensive in some fields, e.g., partial differential equations (PDEs). In this work, we introduce a novel framework for adapting pre-trained, unconstrained flow-matching models to satisfy constraints exactly in a zero-shot manner without requiring expensive gradient computations or fine-tuning. Our framework, ECI sampling, alternates between extrapolation (E), correction (C), and interpolation (I) stages during each iterative sampling step of flow matching sampling to ensure accurate integration of constraint information while preserving the validity of the generation. We demonstrate the effectiveness of our approach across various PDE systems, showing that ECI-guided generation strictly adheres to physical constraints and accurately captures complex distribution shifts induced by these constraints. Empirical results demonstrate that our framework consistently outperforms baseline approaches in various zero-shot constrained generation tasks and also achieves competitive results in the regression tasks without additional fine-tuning.

Luca Masserano, Abdul Fatir Ansari, Boran Han et al.

How to best develop foundational models for time series forecasting remains an important open question. Tokenization is a crucial consideration in this effort: what is an effective discrete vocabulary for a real-valued sequential input? To address this question, we develop WaveToken, a wavelet-based tokenizer that allows models to learn complex representations directly in the space of time-localized frequencies. Our method first scales and decomposes the input time series, then thresholds and quantizes the wavelet coefficients, and finally pre-trains an autoregressive model to forecast coefficients for the forecast horizon. By decomposing coarse and fine structures in the inputs, wavelets provide an eloquent and compact language for time series forecasting that simplifies learning. Empirical results on a comprehensive benchmark, including 42 datasets for both in-domain and zero-shot settings, show that WaveToken: i) provides better accuracy than recently proposed foundation models for forecasting while using a much smaller vocabulary (1024 tokens), and performs on par or better than modern deep learning models trained specifically on each dataset; and ii) exhibits superior generalization capabilities, achieving the best average rank across all datasets for three complementary metrics. In addition, we show that our method can easily capture complex temporal patterns of practical relevance that are challenging for other recent pre-trained models, including trends, sparse spikes, and non-stationary time series with varying frequencies evolving over time.

S. Chandra Mouli, Danielle C. Maddix, Shima Alizadeh et al.

Existing work in scientific machine learning (SciML) has shown that data-driven learning of solution operators can provide a fast approximate alternative to classical numerical partial differential equation (PDE) solvers. Of these, Neural Operators (NOs) have emerged as particularly promising. We observe that several uncertainty quantification (UQ) methods for NOs fail for test inputs that are even moderately out-of-domain (OOD), even when the model approximates the solution well for in-domain tasks. To address this limitation, we show that ensembling several NOs can identify high-error regions and provide good uncertainty estimates that are well-correlated with prediction errors. Based on this, we propose a cost-effective alternative, DiverseNO, that mimics the properties of the ensemble by encouraging diverse predictions from its multiple heads in the last feed-forward layer. We then introduce Operator-ProbConserv, a method that uses these well-calibrated UQ estimates within the ProbConserv framework to update the model. Our empirical results show that Operator-ProbConserv enhances OOD model performance for a variety of challenging PDE problems and satisfies physical constraints such as conservation laws.

Annan Yu, Danielle C. Maddix, Boran Han et al.

Time series foundation models (TSFMs) are a class of potentially powerful, general-purpose tools for time series forecasting and related temporal tasks, but their behavior is strongly shaped by subtle inductive biases in their design. Rather than developing a new model and claiming that it is better than existing TSFMs, e.g., by winning on existing well-established benchmarks, our objective is to understand how the various ``knobs'' of the training process affect model quality. Using a mix of theory and controlled empirical evaluation, we identify several design choices (patch size, embedding choice, training objective, etc.) and show how they lead to implicit biases in fundamental model properties (temporal behavior, geometric structure, how aggressively or not the model regresses to the mean, etc.); and we show how these biases can be intuitive or very counterintuitive, depending on properties of the model and data. We also illustrate in a case study on outlier handling how multiple biases can interact in complex ways; and we discuss implications of our results for learning the bitter lesson and building TSFMs.

Annan Yu, Danielle C. Maddix, Boran Han et al.

Transformers are widely used across data modalities, and yet the principles distilled from text models often transfer imperfectly to models trained to other modalities. In this paper, we analyze Transformers through the lens of rank structure. Our focus is on the time series setting, where the structural properties of the data differ remarkably from those of text or vision. We show that time-series embeddings, unlike text or vision, exhibit sharply decaying singular value spectra: small patch sizes and smooth continuous mappings concentrate the data into low-rank subspaces. From this, we prove that the associated $Q/K/V$ projections admit accurate low-rank approximations, and that attention layers become compressible in proportion to the decay of the embedding spectrum. We introduce the concept of flow-of-ranks, a phenomenon by which nonlinear mixing across depth inflates the rank, explaining why early layers are most amenable to compression and why ranks grow with depth. Guided by these theoretical and empirical results, we use these insights to compress Chronos, a large time series foundation model, achieving a reduction of $65\%$ in inference time and $81\%$ in memory, without loss of accuracy. Our findings provide principled guidance for allocating width, depth, and heads in time series foundation models, and for exploiting their inherent compressibility.

Utkarsh Utkarsh, Danielle C. Maddix, Ruijun Ma et al.

We present ProbHardE2E, a probabilistic forecasting framework that incorporates hard operational/physical constraints, and provides uncertainty quantification. Our methodology uses a novel differentiable probabilistic projection layer (DPPL) that can be combined with a wide range of neural network architectures. DPPL allows the model to learn the system in an end-to-end manner, compared to other approaches where constraints are satisfied either through a post-processing step or at inference. ProbHardE2E optimizes a strictly proper scoring rule, without making any distributional assumptions on the target, which enables it to obtain robust distributional estimates (in contrast to existing approaches that generally optimize likelihood-based objectives, which are heavily biased by their distributional assumptions and model choices); and it can incorporate a range of non-linear constraints (increasing the power of modeling and flexibility). We apply ProbHardE2E in learning partial differential equations with uncertainty estimates and to probabilistic time-series forecasting, showcasing it as a broadly applicable general framework that connects these seemingly disparate domains.

Shikai Qiu, Boran Han, Danielle C. Maddix et al.

How do we transfer the relevant knowledge from ever larger foundation models into small, task-specific downstream models that can run at much lower costs? Standard transfer learning using pre-trained weights as the initialization transfers limited information and commits us to often massive pre-trained architectures. This procedure also precludes combining multiple pre-trained models that learn complementary information. To address these shortcomings, we introduce Adaptive Feature Transfer (AFT). Instead of transferring weights, AFT operates purely on features, thereby decoupling the choice of the pre-trained model from the smaller downstream model. Rather than indiscriminately compressing all pre-trained features, AFT adaptively transfers pre-trained features that are most useful for performing the downstream task, using a simple regularization that adds minimal overhead. Across multiple vision, language, and multi-modal datasets, AFT achieves significantly better downstream performance compared to alternatives with a similar computational cost. Furthermore, AFT reliably translates improvement in pre-trained models into improvement in downstream performance, even if the downstream model is over $50\times$ smaller, and can effectively transfer complementary information learned by multiple pre-trained models.

Hilaf Hasson, Danielle C. Maddix, Yuyang Wang et al.

Ensembling is among the most popular tools in machine learning (ML) due to its effectiveness in minimizing variance and thus improving generalization. Most ensembling methods for black-box base learners fall under the umbrella of "stacked generalization," namely training an ML algorithm that takes the inferences from the base learners as input. While stacking has been widely applied in practice, its theoretical properties are poorly understood. In this paper, we prove a novel result, showing that choosing the best stacked generalization from a (finite or finite-dimensional) family of stacked generalizations based on cross-validated performance does not perform "much worse" than the oracle best. Our result strengthens and significantly extends the results in Van der Laan et al. (2007). Inspired by the theoretical analysis, we further propose a particular family of stacked generalizations in the context of probabilistic forecasting, each one with a different sensitivity for how much the ensemble weights are allowed to vary across items, timestamps in the forecast horizon, and quantiles. Experimental results demonstrate the performance gain of the proposed method.

Ke Alexander Wang, Danielle Maddix, Yuyang Wang

We consider the problem of probabilistic forecasting over categories with graph structure, where the dynamics at a vertex depends on its local connectivity structure. We present GOPHER, a method that combines the inductive bias of graph neural networks with neural ODEs to capture the intrinsic local continuous-time dynamics of our probabilistic forecasts. We study the benefits of these two inductive biases by comparing against baseline models that help disentangle the benefits of each. We find that capturing the graph structure is crucial for accurate in-domain probabilistic predictions and more sample efficient models. Surprisingly, our experiments demonstrate that the continuous time evolution inductive bias brings little to no benefit despite reflecting the true probability dynamics.

Youngsuk Park, Danielle Maddix, François-Xavier Aubet et al.

Quantile regression is an effective technique to quantify uncertainty, fit challenging underlying distributions, and often provide full probabilistic predictions through joint learnings over multiple quantile levels. A common drawback of these joint quantile regressions, however, is \textit{quantile crossing}, which violates the desirable monotone property of the conditional quantile function. In this work, we propose the Incremental (Spline) Quantile Functions I(S)QF, a flexible and efficient distribution-free quantile estimation framework that resolves quantile crossing with a simple neural network layer. Moreover, I(S)QF inter/extrapolate to predict arbitrary quantile levels that differ from the underlying training ones. Equipped with the analytical evaluation of the continuous ranked probability score of I(S)QF representations, we apply our methods to NN-based times series forecasting cases, where the savings of the expensive re-training costs for non-trained quantile levels is particularly significant. We also provide a generalization error analysis of our proposed approaches under the sequence-to-sequence setting. Lastly, extensive experiments demonstrate the improvement of consistency and accuracy errors over other baselines.

Xiaoyong Jin, Youngsuk Park, Danielle C. Maddix et al.

Recently, deep neural networks have gained increasing popularity in the field of time series forecasting. A primary reason for their success is their ability to effectively capture complex temporal dynamics across multiple related time series. The advantages of these deep forecasters only start to emerge in the presence of a sufficient amount of data. This poses a challenge for typical forecasting problems in practice, where there is a limited number of time series or observations per time series, or both. To cope with this data scarcity issue, we propose a novel domain adaptation framework, Domain Adaptation Forecaster (DAF). DAF leverages statistical strengths from a relevant domain with abundant data samples (source) to improve the performance on the domain of interest with limited data (target). In particular, we use an attention-based shared module with a domain discriminator across domains and private modules for individual domains. We induce domain-invariant latent features (queries and keys) and retrain domain-specific features (values) simultaneously to enable joint training of forecasters on source and target domains. A main insight is that our design of aligning keys allows the target domain to leverage source time series even with different characteristics. Extensive experiments on various domains demonstrate that our proposed method outperforms state-of-the-art baselines on synthetic and real-world datasets, and ablation studies verify the effectiveness of our design choices.

Rui Wang, Danielle Maddix, Christos Faloutsos et al.

How can we learn a dynamical system to make forecasts, when some variables are unobserved? For instance, in COVID-19, we want to forecast the number of infected and death cases but we do not know the count of susceptible and exposed people. While mechanics compartment models are widely used in epidemic modeling, data-driven models are emerging for disease forecasting. We first formalize the learning of physics-based models as AutoODE, which leverages automatic differentiation to estimate the model parameters. Through a benchmark study on COVID-19 forecasting, we notice that physics-based mechanistic models significantly outperform deep learning. Our method obtains a 57.4% reduction in mean absolute errors for 7-day ahead COVID-19 forecasting compared with the best deep learning competitor. Such performance differences highlight the generalization problem in dynamical system learning due to distribution shift. We identify two scenarios where distribution shift can occur: changes in data domain and changes in parameter domain (system dynamics). Through systematic experiments on several dynamical systems, we found that deep learning models fail to forecast well under both scenarios. While much research on distribution shift has focused on changes in the data domain, our work calls attention to rethink generalization for learning dynamical systems.

Konstantinos Benidis, Syama Sundar Rangapuram, Valentin Flunkert et al.

Deep learning based forecasting methods have become the methods of choice in many applications of time series prediction or forecasting often outperforming other approaches. Consequently, over the last years, these methods are now ubiquitous in large-scale industrial forecasting applications and have consistently ranked among the best entries in forecasting competitions (e.g., M4 and M5). This practical success has further increased the academic interest to understand and improve deep forecasting methods. In this article we provide an introduction and overview of the field: We present important building blocks for deep forecasting in some depth; using these building blocks, we then survey the breadth of the recent deep forecasting literature.

Alexander Alexandrov, Konstantinos Benidis, Michael Bohlke-Schneider et al.

We introduce Gluon Time Series (GluonTS, available at https://gluon-ts.mxnet.io), a library for deep-learning-based time series modeling. GluonTS simplifies the development of and experimentation with time series models for common tasks such as forecasting or anomaly detection. It provides all necessary components and tools that scientists need for quickly building new models, for efficiently running and analyzing experiments and for evaluating model accuracy.

Yuyang Wang, Alex Smola, Danielle C. Maddix et al.

Producing probabilistic forecasts for large collections of similar and/or dependent time series is a practically relevant and challenging task. Classical time series models fail to capture complex patterns in the data, and multivariate techniques struggle to scale to large problem sizes. Their reliance on strong structural assumptions makes them data-efficient, and allows them to provide uncertainty estimates. The converse is true for models based on deep neural networks, which can learn complex patterns and dependencies given enough data. In this paper, we propose a hybrid model that incorporates the benefits of both approaches. Our new method is data-driven and scalable via a latent, global, deep component. It also handles uncertainty through a local classical model. We provide both theoretical and empirical evidence for the soundness of our approach through a necessary and sufficient decomposition of exchangeable time series into a global and a local part. Our experiments demonstrate the advantages of our model both in term of data efficiency, accuracy and computational complexity.

Danielle C. Maddix, Yuyang Wang, Alex Smola

A large collection of time series poses significant challenges for classical and neural forecasting approaches. Classical time series models fail to fit data well and to scale to large problems, but succeed at providing uncertainty estimates. The converse is true for deep neural networks. In this paper, we propose a hybrid model that incorporates the benefits of both approaches. Our new method is data-driven and scalable via a latent, global, deep component. It also handles uncertainty through a local classical Gaussian Process model. Our experiments demonstrate that our method obtains higher accuracy than state-of-the-art methods.