Uncertainty quantification (UQ) in scientific machine learning is increasingly critical as neural networks are widely adopted to tackle complex problems across diverse scientific disciplines. For physics-informed neural networks (PINNs), a prominent model in scientific machine learning, uncertainty is typically quantified using Bayesian or dropout methods. However, both approaches suffer from a fundamental limitation: the prior distribution or dropout rate required to construct honest confidence sets cannot be determined without additional information. In this paper, we propose a novel method within the framework of extended fiducial inference (EFI) to provide rigorous uncertainty quantification for PINNs. The proposed method leverages a narrow-neck hyper-network to learn the parameters of the PINN and quantify their uncertainty based on imputed random errors in the observations. This approach overcomes the limitations of Bayesian and dropout methods, enabling the construction of honest confidence sets based solely on observed data. This advancement represents a significant breakthrough for PINNs, greatly enhancing their reliability, interpretability, and applicability to real-world scientific and engineering challenges. Moreover, it establishes a new theoretical framework for EFI, extending its application to large-scale models, eliminating the need for sparse hyper-networks, and significantly improving the automaticity and robustness of statistical inference.

Neural Information Processing Systems http://nips.cc/

Minimizing non-convex and high-dimensional objective functions is challenging, especially when training modern deep neural networks. In this paper, a novel approach is proposed which divides the training process into two consecutive phases to obtain better generalization performance: Bayesian sampling and stochastic optimization. The first phase is to explore the energy landscape and to capture the `fat'' modes; and the second one is to fine-tune the parameter learned from the first phase. In the Bayesian learning phase, we apply continuous tempering and stochastic approximation into the Langevin dynamics to create an efficient and effective sampler, in which the temperature is adjusted automatically according to the designed ``temperature dynamics''. These strategies can overcome the challenge of early trapping into bad local minima and have achieved remarkable improvements in various types of neural networks as shown in our theoretical analysis and empirical experiments.

Stochastic gradient MCMC (SG-MCMC) has played an important role in large-scale Bayesian learning, with well-developed theoretical convergence properties. In such applications of SG-MCMC, it is becoming increasingly popular to employ distributed systems, where stochastic gradients are computed based on some outdated parameters, yielding what are termed stale gradients. While stale gradients could be directly used in SG-MCMC, their impact on convergence properties has not been well studied. In this paper we develop theory to show that while the bias and MSE of an SG-MCMC algorithm depend on the staleness of stochastic gradients, its estimation variance (relative to the expected estimate, based on a prescribed number of samples) is independent of it. In a simple Bayesian distributed system with SG-MCMC, where stale gradients are computed asynchronously by a set of workers, our theory indicates a linear speedup on the decrease of estimation variance w.r.t. the number of workers.

In this paper, we propose a novel sampling method, the thermostat-assisted continuously-tempered Hamiltonian Monte Carlo, for the purpose of multimodal Bayesian learning. It simulates a noisy dynamical system by incorporating both a continuously-varying tempering variable and the Nos\'e-Hoover thermostats. A significant benefit is that it is not only able to efficiently generate i.i.d.

We introduce Bayesian distributed stochastic gradient descent (BDSGD), a high-throughput algorithm for training deep neural networks on parallel clusters. This algorithm uses amortized inference in a deep generative model to perform joint posterior predictive inference of mini-batch gradient computation times in a compute cluster specific manner. Specifically, our algorithm mitigates the straggler effect in synchronous, gradient-based optimization by choosing an optimal cutoff beyond which mini-batch gradient messages from slow workers are ignored. In our experiments, we show that eagerly discarding the mini-batch gradient computations of stragglers not only increases throughput but actually increases the overall rate of convergence as a function of wall-clock time by virtue of eliminating idleness. The principal novel contribution and finding of this work goes beyond this by demonstrating that using the predicted run-times from a generative model of cluster worker performance improves substantially over the static-cutoff prior art, leading to reduced deep neural net training times on large computer clusters.

Neural Information Processing Systems http://nips.cc/

It extends POMDPs to multi-agent settings by including models of other agents in the state space and forming a hierarchical belief structure.

In the BAI, the learner needs to pull arms efficiently for better identification.