Tucker decomposition is a powerful tensor model to handle multi-aspect data. It demonstrates the low-rank property by decomposing the grid-structured data as interactions between a core tensor and a set of object representations (factors). A fundamental assumption of such decomposition is that there are finite objects in each aspect or mode, corresponding to discrete indexes of data entries. However, real-world data is often not naturally posed in this setting. For example, geographic data is represented as continuous indexes of latitude and longitude coordinates, and cannot fit tensor models directly. To generalize Tucker decomposition to such scenarios, we propose Functional Bayesian Tucker Decomposition (FunBaT). We treat the continuous-indexed data as the interaction between the Tucker core and a group of latent functions. We use Gaussian processes (GP) as functional priors to model the latent functions. Then, we convert each GP into a state-space prior by constructing an equivalent stochastic differential equation (SDE) to reduce computational cost. An efficient inference algorithm is developed for scalable posterior approximation based on advanced message-passing techniques. The advantage of our method is shown in both synthetic data and several real-world applications. We release the code of FunBaT at {https://github.com/xuangu-fang/Functional-Bayesian-Tucker-Decomposition}.

Model Agnostic Meta-Learning (MAML) is widely used to find a good initialization for a family of tasks. Despite its success, a critical challenge in MAML is to calculate the gradient w.r.t. the initialization of a long training trajectory for the sampled tasks, because the computation graph can rapidly explode and the computational cost is very expensive. To address this problem, we propose Adjoint MAML (A-MAML). We view gradient descent in the inner optimization as the evolution of an Ordinary Differential Equation (ODE). To efficiently compute the gradient of the validation loss w.r.t. the initialization, we use the adjoint method to construct a companion, backward ODE. To obtain the gradient w.r.t. the initialization, we only need to run the standard ODE solver twice — one is forward in time that evolves a long trajectory of gradient flow for the sampled task; the other is backward and solves the adjoint ODE. We need not create or expand any intermediate computational graphs, adopt aggressive approximations, or impose proximal regularizers in the training loss. Our approach is cheap, accurate, and adaptable to different trajectory lengths. We demonstrate the advantage of our approach in both synthetic and real-world meta-learning tasks. The code is available at https://github.com/shib0li/Adjoint-MAML.

Practical tensor data is often along with time information. Most existing temporal decomposition approaches estimate a set of fixed factors for the objects in each tensor mode, and hence cannot capture the temporal evolution of the objects' representation. More important, we lack an effective approach to capture such evolution from streaming data, which is common in real-world applications. To address these issues, we propose Streaming Factor Trajectory Learning (SFTL) for temporal tensor decomposition. We use Gaussian processes (GPs) to model the trajectory of factors so as to flexibly estimate their temporal evolution. To address the computational challenges in handling streaming data, we convert the GPs into a state-space prior by constructing an equivalent stochastic differential equation (SDE). We develop an efficient online filtering algorithm to estimate a decoupled running posterior of the involved factor states upon receiving new data. The decoupled estimation enables us to conduct standard Rauch-Tung-Striebel smoothing to compute the full posterior of all the trajectories in parallel, without the need for revisiting any previous data. We have shown the advantage of SFTL in both synthetic tasks and real-world applications.

Many applications, such as in physical simulation and engineering design, demand we estimate functions with high-dimensional outputs. To reduce the expensive cost of generating training examples, we usually choose several fidelities to enable a cost/quality trade-off. In this paper, we consider the active learning task to automatically identify the fidelities and training inputs to query new examples so as to achieve the best learning benefit-cost ratio. To this end, we propose DMFAL, a Deep Multi-Fidelity Active Learning approach. We first develop a deep neural network-based multi-fidelity model for high-dimensional outputs, which can flexibly capture strong complex correlations across the outputs and fidelities to enhance the learning of the target function. We then propose a mutual information based acquisition function that extends the predictive entropy principle. To overcome the computational challenges caused by large output dimensions, we use the multi-variate delta method and moment-matching to estimate the output posterior, and Weinstein-Aronszajn identity to calculate and optimize the acquisition function. We show the advantage of our method in several applications of computational physics and engineering design. The code is available at https://github.com/shib0li/DMFAL.

Deep kernel learning is a promising combination of deep neural networks and nonparametric function estimation. However, as a data driven approach, the performance of deep kernel learning can still be restricted by scarce or insufficient data, especially in extrapolation tasks. To address these limitations, we propose Physics Informed Deep Kernel Learning (PI-DKL) that exploits physics knowledge represented by differential equations with latent sources. Specifically, we use the posterior function sample of the Gaussian process as the surrogate for the solution of the differential equation, and construct a generative component to integrate the equation in a principled Bayesian hybrid framework. For efficient and effective inference, we marginalize out the latent variables in the joint probability and derive a collapsed model evidence lower bound (ELBO), based on which we develop a stochastic model estimation algorithm. Our ELBO can be viewed as a nice, interpretable posterior regularization objective. On synthetic datasets and real-world applications, we show the advantage of our approach in both prediction accuracy and uncertainty quantification. The code is available at https://github.com/GregDobby/PIDKL.

Physical modeling is critical for many modern science and engineering applications. From a data science or machine learning perspective, where more domain-agnostic, data-driven models are pervasive, physical knowledge {—} often expressed as differential equations {—} is valuable in that it is complementary to data, and it can potentially help overcome issues such as data sparsity, noise, and inaccuracy. In this work, we propose a simple, yet powerful and general framework {—} AutoIP, for Automatically Incorporating Physics {—} that can integrate all kinds of differential equations into Gaussian Processes (GPs) to enhance prediction accuracy and uncertainty quantification. These equations can be linear or nonlinear, spatial, temporal, or spatio-temporal, complete or incomplete with unknown source terms, and so on. Based on kernel differentiation, we construct a GP prior to sample the values of the target function, equation related derivatives, and latent source functions, which are all jointly from a multivariate Gaussian distribution. The sampled values are fed to two likelihoods: one to fit the observations, and the other to conform to the equation. We use the whitening method to evade the strong dependency between the sampled function values and kernel parameters, and we develop a stochastic variational learning algorithm. AutoIP shows improvement upon vanilla GPs in both simulation and several real-world applications, even using rough, incomplete equations.

We propose a nonparametric factorization approach for sparsely observed tensors. The sparsity does not mean zero-valued entries are massive or dominated. Rather, it implies the observed entries are very few, and even fewer with the growth of the tensor; this is ubiquitous in practice. Compared with the existent works, our model not only leverages the structural information underlying the observed entry indices, but also provides extra interpretability and flexibility {—} it can simultaneously estimate a set of location factors about the intrinsic properties of the tensor nodes, and another set of sociability factors reflecting their extrovert activity in interacting with others; users are free to choose a trade-off between the two types of factors. Specifically, we use hierarchical Gamma processes and Poisson random measures to construct a tensor-valued process, which can freely sample the two types of factors to generate tensors and always guarantees an asymptotic sparsity. We then normalize the tensor process to obtain hierarchical Dirichlet processes to sample each observed entry index, and use a Gaussian process to sample the entry value as a nonlinear function of the factors, so as to capture both the sparse structure properties and complex node relationships. For efficient inference, we use Dirichlet process properties over finite sample partitions, density transformations, and random features to develop a stochastic variational estimation algorithm. We demonstrate the advantage of our method in several benchmark datasets.

High-order interaction events are common in real-world applications. Learning embeddings that encode the complex relationships of the participants from these events is of great importance in knowledge mining and predictive tasks. Despite the success of existing approaches, e.g. Poisson tensor factorization, they ignore the sparse structure underlying the data, namely the occurred interactions are far less than the possible interactions among all the participants. In this paper, we propose Nonparametric Embeddings of Sparse High-order interaction events (NESH). We hybridize a sparse hypergraph (tensor) process and a matrix Gaussian process to capture both the asymptotic structural sparsity within the interactions and nonlinear temporal relationships between the participants. We prove strong asymptotic bounds (including both a lower and an upper bound ) of the sparse ratio, which reveals the asymptotic properties of the sampled structure. We use batch-normalization, stick-breaking construction and sparse variational GP approximations to develop an efficient, scalable model inference algorithm. We demonstrate the advantage of our approach in several real-world applications.

Tensor decomposition is a fundamental framework to analyze data that can be represented by multi-dimensional arrays. In practice, tensor data are often accompanied with temporal information, namely the time points when the entry values were generated. This information implies abundant, complex temporal variation patterns. However, current methods always assume the factor representations of the entities in each tensor mode are static, and never consider their temporal evolution. To fill this gap, we propose NONparametric FActor Trajectory learning for dynamic tensor decomposition (NONFAT). We place Gaussian process (GP) priors in the frequency domain and conduct inverse Fourier transform via Gauss-Laguerre quadrature to sample the trajectory functions. In this way, we can overcome data sparsity and obtain robust trajectory estimates across long time horizons. Given the trajectory values at specific time points, we use a second-level GP to sample the entry values and to capture the temporal relationship between the entities. For efficient and scalable inference, we leverage the matrix Gaussian structure in the model, introduce a matrix Gaussian posterior, and develop a nested sparse variational learning algorithm. We have shown the advantage of our method in several real-world applications.

Multi-fidelity modeling and learning is important in physical simulation related applications. It can leverage both low-fidelity and high-fidelity examples for training so as to reduce the cost of data generation yet still achieving good performance. While existing approaches only model finite, discrete fidelities, in practice, the feasible fidelity choice is often infinite, which can correspond to a continuous mesh spacing or finite element length. In this paper, we propose Infinite Fidelity Coregionalization (IFC). Given the data, our method can extract and exploit rich information within infinite, continuous fidelities to bolster the prediction accuracy. Our model can interpolate and/or extrapolate the predictions to novel fidelities that are not covered by the training data. Specifically, we introduce a low-dimensional latent output as a continuous function of the fidelity and input, and multiple it with a basis matrix to predict high-dimensional solution outputs. We model the latent output as a neural Ordinary Differential Equation (ODE) to capture the complex relationships within and integrate information throughout the continuous fidelities. We then use Gaussian processes or another ODE to estimate the fidelity-varying bases. For efficient inference, we reorganize the bases as a tensor, and use a tensor-Gaussian variational posterior approximation to develop a scalable inference algorithm for massive outputs. We show the advantage of our method in several benchmark tasks in computational physics.

The key task of physical simulation is to solve partial differential equations (PDEs) on discretized domains, which is known to be costly. In particular, high-fidelity solutions are much more expensive than low-fidelity ones. To reduce the cost, we consider novel Gaussian process (GP) models that leverage simulation examples of different fidelities to predict high-dimensional PDE solution outputs. Existing GP methods are either not scalable to high-dimensional outputs or lack effective strategies to integrate multi-fidelity examples. To address these issues, we propose Multi-Fidelity High-Order Gaussian Process (MFHoGP) that can capture complex correlations both between the outputs and between the fidelities to enhance solution estimation, and scale to large numbers of outputs. Based on a novel nonlinear coregionalization model, MFHoGP propagates bases throughout fidelities to fuse information, and places a deep matrix GP prior over the basis weights to capture the (nonlinear) relationships across the fidelities. To improve inference efficiency and quality, we use bases decomposition to largely reduce the model parameters, and layer-wise matrix Gaussian posteriors to capture the posterior dependency and to simplify the computation. Our stochastic variational learning algorithm successfully handles millions of outputs without extra sparse approximations. We show the advantages of our method in several typical applications.

Despite the success of existing tensor factorization methods, most of them conduct a multilinear decomposition, and rarely exploit powerful modeling frameworks, like deep neural networks, to capture a variety of complicated interactions in data. More important, for highly expressive, deep factorization, we lack an effective approach to handle streaming data, which are ubiquitous in real-world applications. To address these issues, we propose SBTD, a Streaming Bayesian Deep Tensor factorization method. We first use Bayesian neural networks (NNs) to build a deep tensor factorization model. We assign a spike-and-slab prior over each NN weight to encourage sparsity and to prevent overfitting. We then use multivariate Delta’s method and moment matching to approximate the posterior of the NN output and calculate the running model evidence, based on which we develop an efficient streaming posterior inference algorithm in the assumed-density-filtering and expectation propagation framework. Our algorithm provides responsive incremental updates for the posterior of the latent factors and NN weights upon receiving newly observed tensor entries, and meanwhile identify and inhibit redundant/useless weights. We show the advantages of our approach in four real-world applications.

Many applications involve multi-type event data. Understanding the complex influences of the events on each other is critical to discover useful knowledge and to predict future events and their types. Existing methods either ignore or partially account for these influences. Recent works use recurrent neural networks to model the event rate. While being highly expressive, they couple all the temporal dependencies in a black-box and can hardly extract meaningful knowledge. More important, most methods assume an exponential time decay of the influence strength, which is over-simplified and can miss many important strength varying patterns. To overcome these limitations, we propose SPRITE, a $\underline{S}$elf-adaptable $\underline{P}$oint p$\underline{R}$ocess w$\underline{I}$th nonparametric $\underline{T}$ime d$\underline{E}$cays, which can decouple the influences between every pair of the events and capture various time decays of the influence strengths. Specifically, we use an embedding to represent each event type and model the event influence as an unknown function of the embeddings and time span. We derive a general construction that can cover all possible time decaying functions. By placing Gaussian process (GP) priors over the latent functions and using Gauss-Legendre quadrature to obtain the integral in the construction, we can flexibly estimate all kinds of time-decaying influences, without restricting to any specific form or imposing derivative constraints that bring learning difficulties. We then use weight space augmentation of GPs to develop an efficient stochastic variational learning algorithm. We show the advantages of our approach in both the ablation study and real-world applications.

Interaction events among multiple entities are ubiquitous in real-world applications. Although these interactions can be naturally represented by tensors and analyzed by tensor decomposition, most existing approaches are limited to multilinear decomposition forms, and cannot estimate complex, nonlinear relationships in data. More importantly, the existing approaches severely underexploit the time stamps information. They either drop/discretize the time stamps or set a local window to ignore the long-term dependency between the events. To address these issues, we propose a Bayesian nonparametric factorization model for high-order interaction events, which can flexibly estimate/embed the static, nonlinear relationships and capture various long-term and short-term excitations effects, encoding these effects and their decaying patterns into the latent factors. Specifically, we use the latent factors to construct a set of mutually excited Hawkes processes, where we place a Gaussian process prior over the background rates to estimate the static, nonlinear relationships of the entities and propose novel triggering kernels to embed the excitation strengths and their time decaying rates among the interactions. For scalable inference, we derive a fully-decomposed model evidence lower bound to dispose of the huge covariance matrix and expensive log summation terms. Then we develop an efficient stochastic optimization algorithm. We show the advantage of our approach in four real-world applications.

Tensor factorization is a fundamental framework to analyze high-order interactions in data. Despite the success of the existing methods, the valuable temporal information are severely underused. The timestamps of the interactions are either ignored or discretized into crude steps. The recent work although formulates event-tensors to keep the timestamps in factorization and can capture mutual excitation effects among the interaction events, it overlooks another important type of temporal influence, inhibition. In addition, it uses a local window to exclude all the long-term dependencies. To overcome these limitations, we propose a self-modulating nonparametric Bayesian factorization model. We use the latent factors to construct mutually governed, general random point processes, which can capture various short-term/long-term, excitation/inhibition effects, so as to encode the complex temporal dependencies into factor representations. In addition, our model couples with a latent Gaussian process to estimate and fuse nonlinear yet static relationships between the entities. For efficient inference, we derive a fully decomposed model evidence lower bound to dispense with the huge kernel matrix and costly summations inside the rate and log rate functions. We then develop an efficient stochastic optimization algorithm. We show the advantage of our method in four real-world applications.

Despite the success of the recent nonlinear tensor decomposition models based on Gaussian processes (GPs), they lack an effective way to deal with streaming data, which are important for many applications. Using the standard streaming variational Bayes framework or the recent streaming sparse GP approximations will lead to intractable model evidence lower bounds; although we can use stochastic gradient descent for incremental updates, they are unreliable and often yield poor estimations. To address this problem, we propose Streaming Nonlinear Bayesian Tensor Decomposition (SNBTD) that can conduct high-quality, closed-form and iteration-free updates upon receiving new tensor entries. Specifically, we use random Fourier features to build a sparse spectrum GP decomposition model to dispense with complex kernel/matrix operations and to ease posterior inference. We then extend the assumed-density-filtering framework by approximating all the data likelihoods in a streaming batch with a single factor to perform one-shot updates. We use conditional moment matching and Taylor approximations to fulfill efficient, analytical factor calculation. We show the advantage of our method on four real-world applications.