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Robert Kirby

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6 papers

1 author row

NeurIPS Conference 2022 Conference Paper

Batch Multi-Fidelity Active Learning with Budget Constraints

Shibo Li
Jeff M Phillips
Xin Yu
Robert Kirby
Shandian Zhe

Learning functions with high-dimensional outputs is critical in many applications, such as physical simulation and engineering design. However, collecting training examples for these applications is often costly, e. g. , by running numerical solvers. The recent work (Li et al. , 2022) proposes the first multi-fidelity active learning approach for high-dimensional outputs, which can acquire examples at different fidelities to reduce the cost while improving the learning performance. However, this method only queries at one pair of fidelity and input at a time, and hence has a risk of bringing in strongly correlated examples to reduce the learning efficiency. In this paper, we propose Batch Multi-Fidelity Active Learning with Budget Constraints (BMFAL-BC), which can promote the diversity of training examples to improve the benefit-cost ratio, while respecting a given budget constraint for batch queries. Hence, our method can be more practically useful. Specifically, we propose a novel batch acquisition function that measures the mutual information between a batch of multi-fidelity queries and the target function, so as to penalize highly correlated queries and encourages diversity. The optimization of the batch acquisition function is challenging in that it involves a combinatorial search over many fidelities while subject to the budget constraint. To address this challenge, we develop a weighted greedy algorithm that can sequentially identify each (fidelity, input) pair, while achieving a near $(1 - 1/e)$-approximation of the optimum. We show the advantage of our method in several computational physics and engineering applications.

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NeurIPS Conference 2022 Conference Paper

Infinite-Fidelity Coregionalization for Physical Simulation

Shibo Li
Zheng Wang
Robert Kirby
Shandian Zhe

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.

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NeurIPS Conference 2021 Conference Paper

Batch Multi-Fidelity Bayesian Optimization with Deep Auto-Regressive Networks

Shibo Li
Robert Kirby
Shandian Zhe

Bayesian optimization (BO) is a powerful approach for optimizing black-box, expensive-to-evaluate functions. To enable a flexible trade-off between the cost and accuracy, many applications allow the function to be evaluated at different fidelities. In order to reduce the optimization cost while maximizing the benefit-cost ratio, in this paper we propose Batch Multi-fidelity Bayesian Optimization with Deep Auto-Regressive Networks (BMBO-DARN). We use a set of Bayesian neural networks to construct a fully auto-regressive model, which is expressive enough to capture strong yet complex relationships across all the fidelities, so as to improve the surrogate learning and optimization performance. Furthermore, to enhance the quality and diversity of queries, we develop a simple yet efficient batch querying method, without any combinatorial search over the fidelities. We propose a batch acquisition function based on Max-value Entropy Search (MES) principle, which penalizes highly correlated queries and encourages diversity. We use posterior samples and moment matching to fulfill efficient computation of the acquisition function, and conduct alternating optimization over every fidelity-input pair, which guarantees an improvement at each step. We demonstrate the advantage of our approach on four real-world hyperparameter optimization applications.

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NeurIPS Conference 2021 Conference Paper

Characterizing possible failure modes in physics-informed neural networks

Aditi Krishnapriyan
Amir Gholami
Shandian Zhe
Robert Kirby
Michael W. Mahoney

Recent work in scientific machine learning has developed so-called physics-informed neural network (PINN) models. The typical approach is to incorporate physical domain knowledge as soft constraints on an empirical loss function and use existing machine learning methodologies to train the model. We demonstrate that, while existing PINN methodologies can learn good models for relatively trivial problems, they can easily fail to learn relevant physical phenomena for even slightly more complex problems. In particular, we analyze several distinct situations of widespread physical interest, including learning differential equations with convection, reaction, and diffusion operators. We provide evidence that the soft regularization in PINNs, which involves PDE-based differential operators, can introduce a number of subtle problems, including making the problem more ill-conditioned. Importantly, we show that these possible failure modes are not due to the lack of expressivity in the NN architecture, but that the PINN's setup makes the loss landscape very hard to optimize. We then describe two promising solutions to address these failure modes. The first approach is to use curriculum regularization, where the PINN's loss term starts from a simple PDE regularization, and becomes progressively more complex as the NN gets trained. The second approach is to pose the problem as a sequence-to-sequence learning task, rather than learning to predict the entire space-time at once. Extensive testing shows that we can achieve up to 1-2 orders of magnitude lower error with these methods as compared to regular PINN training.

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AAAI Conference 2020 Conference Paper

Infinite ShapeOdds: Nonparametric Bayesian Models for Shape Representations

Wei Xing
Shireen Elhabian
Robert Kirby
Ross T. Whitaker
Shandian Zhe

Learning compact representations for shapes (binary images) is important for many applications. Although neural network models are very powerful, they usually involve many parameters, require substantial tuning efforts and easily overﬁt small datasets, which are common in shape-related applications. The state-of-the-art approach, ShapeOdds, as a latent Gaussian model, can effectively prevent overﬁtting and is more robust. Nonetheless, it relies on a linear projection assumption and is incapable of capturing intrinsic nonlinear shape variations, hence may leading to inferior representations and structure discovery. To address these issues, we propose In- ﬁnite ShapeOdds (InfShapeOdds), a Bayesian nonparametric shape model, which is ﬂexible enough to capture complex shape variations and discover hidden cluster structures, while still avoiding overﬁtting. Speciﬁcally, we use matrix Gaussian priors, nonlinear feature mappings and the kernel trick to generalize ShapeOdds to a shape-variate Gaussian process model, which can grasp various nonlinear correlations among the pixels within and across (different) shapes. To further discover the hidden structures in data, we place a Dirichlet process mixture (DPM) prior over the representations to jointly infer the cluster number and memberships. Finally, we exploit the Kronecker-product structure in our model to develop an efﬁcient, truncated variational expectation-maximization algorithm for model estimation. On synthetic and real-world data, we show the advantage of our method in both representation learning and latent structure discovery.

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NeurIPS Conference 2020 Conference Paper

Multi-Fidelity Bayesian Optimization via Deep Neural Networks

Shibo Li
Wei Xing
Robert Kirby
Shandian Zhe

Bayesian optimization (BO) is a popular framework for optimizing black-box functions. In many applications, the objective function can be evaluated at multiple fidelities to enable a trade-off between the cost and accuracy. To reduce the optimization cost, many multi-fidelity BO methods have been proposed. Despite their success, these methods either ignore or over-simplify the strong, complex correlations across the fidelities. While the acquisition function is therefore easy and convenient to calculate, these methods can be inefficient in estimating the objective function. To address this issue, we propose Deep Neural Network Multi-Fidelity Bayesian Optimization (DNN-MFBO) that can flexibly capture all kinds of complicated relationships between the fidelities to improve the objective function estimation and hence the optimization performance. We use sequential, fidelity-wise Gauss-Hermite quadrature and moment-matching to compute a mutual information-based acquisition function in a tractable and highly efficient way. We show the advantages of our method in both synthetic benchmark datasets and real-world applications in engineering design.

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