Using Uncertainty Quantification to Characterize and Improve Out-of-Domain Learning for PDEs

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.

Chronos: Learning the Language of Time Series

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.

Theoretical Guarantees of Learning Ensembling Strategies with Applications to Time Series Forecasting

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.

Learning Physical Models that Can Respect Conservation Laws

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.

Cross-Frequency Time Series Meta-Forecasting

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.

First De-Trend then Attend: Rethinking Attention for Time-Series Forecasting

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.

Guiding continuous operator learning through Physics-based boundary constraints

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).

Attention-based Domain Adaptation for Time Series Forecasting

Recent years have witnessed deep neural networks gaining increasing popularity in the field of time series forecasting. A primary reason of their success is their ability to effectively capture complex temporal dynamics across multiple related time series. However, 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 one either has a small number of time series, or limited observations per time series, or both. To cope with the issue of data scarcity, we propose a novel domain adaptation framework, Domain Adaptation Forecaster (DAF), that leverages the statistical strengths from another relevant domain with abundant data samples (source) to improve the performance on the domain of interest with limited data (target). In particular, we propose an attention-based shared module with a domain discriminator across domains as well as private modules for individual domains. This allows us to jointly train the source and target domains by generating domain-invariant latent features while retraining domain-specific features. Extensive experiments on various domains demonstrate that our proposed method outperforms state-of-the-art baselines on synthetic and real-world datasets.

GluonTS: Probabilistic Time Series Models in Python

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.

Deep Factors for Forecasting

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.