Scientific machine learning has been successfully applied to inverse problems and PDE discoveries in computational physics. One caveat of current methods however is the need for large amounts of (clean) data in order to recover full system responses or underlying physical models. Bayesian methods may be particularly promising to overcome these challenges as they are naturally less sensitive to sparse and noisy data. In this paper, we propose to use Bayesian neural networks (BNN) in order to: 1) Recover the full system states from measurement data (e.g. temperature, velocity field, etc.). We use Hamiltonian Monte-Carlo to sample the posterior distribution of a deep and dense BNN, and show that it is possible to accurately capture physics of varying complexity without overfitting. 2) Recover the parameters in the underlying partial differential equation (PDE) governing the physical system. Using the trained BNN as a surrogate of the system response, we generate datasets of derivatives potentially comprising the latent PDE of the observed system and perform a Bayesian linear regression (BLR) between the successive derivatives in space and time to recover the original PDE parameters. We take advantage of the confidence intervals on the BNN outputs and introduce the spatial derivative variance into the BLR likelihood to discard the influence of highly uncertain surrogate data points, which allows for more accurate parameter discovery. We demonstrate our approach on a handful of example applied to physics and non-linear dynamics.
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As one of the main governing equations in kinetic theory, the Boltzmann equation is widely utilized in aerospace, microscopic flow, etc. Its high-resolution simulation is crucial in these related areas. However, due to the Boltzmann equation's high dimensionality, high-resolution simulations are often difficult to achieve numerically. The moment method which Grad first proposed in 1949 [12] is among popular numerical methods to achieve efficient high-resolution simulations. We can derive the governing equations in the moment method by taking moments on both sides of the Boltzmann equation, which effectively reduces the dimensionality of the problem. However, one of the main challenges is that it leads to an unclosed moment system, and closure is needed to obtain a closed moment system. It is truly an art in designing closures for moment systems and has been a significant research field in kinetic theory. Other than the traditional human designs of closures, the machine learning-based approach has attracted much attention lately [13, 19]. In this work, we propose a machine learning-based method to derive a moment closure model for the Boltzmann-BGK equation. In particular, the closure relation is approximated by a carefully designed deep neural network that possesses desirable physical invariances, i.e., the Galilean invariance, reflecting invariance, and scaling invariance, inherited from the original Boltzmann-BGK equation. Numerical simulations on the smooth and discontinuous initial condition problem, Sod shock tube problem, and the shock structure problems demonstrate satisfactory numerical performances of the proposed invariance preserving neural closure method.
This paper introduces, for the first time to our knowledge, physics-informed neural networks to accurately estimate the AC-OPF result and delivers rigorous guarantees about their performance. Power system operators, along with several other actors, are increasingly using Optimal Power Flow (OPF) algorithms for a wide number of applications, including planning and real-time operations. However, in its original form, the AC Optimal Power Flow problem is often challenging to solve as it is non-linear and non-convex. Besides the large number of approximations and relaxations, recent efforts have also been focusing on Machine Learning approaches, especially neural networks. So far, however, these approaches have only partially considered the wide number of physical models available during training. And, more importantly, they have offered no guarantees about potential constraint violations of their output. Our approach (i) introduces the AC power flow equations inside neural network training and (ii) integrates methods that rigorously determine and reduce the worst-case constraint violations across the entire input domain, while maintaining the optimality of the prediction. We demonstrate how physics-informed neural networks achieve higher accuracy and lower constraint violations than standard neural networks, and show how we can further reduce the worst-case violations for all neural networks.
Discovering the partial differential equations underlying spatio-temporal datasets from very limited and highly noisy observations is of paramount interest in many scientific fields. However, it remains an open question to know when model discovery algorithms based on sparse regression can actually recover the underlying physical processes. In this work, we show the design matrices used to infer the equations by sparse regression can violate the irrepresentability condition (IRC) of the Lasso, even when derived from analytical PDE solutions (i.e. without additional noise). Sparse regression techniques which can recover the true underlying model under violated IRC conditions are therefore required, leading to the introduction of the randomised adaptive Lasso. We show once the latter is integrated within the deep learning model discovery framework DeepMod, a wide variety of nonlinear and chaotic canonical PDEs can be recovered: (1) up to $\mathcal{O}(2)$ higher noise-to-sample ratios than state-of-the-art algorithms, (2) with a single set of hyperparameters, which paves the road towards truly automated model discovery.
Model discovery aims at autonomously discovering differential equations underlying a dataset. Approaches based on Physics Informed Neural Networks (PINNs) have shown great promise, but a fully-differentiable model which explicitly learns the equation has remained elusive. In this paper we propose such an approach by integrating neural network-based surrogates with Sparse Bayesian Learning (SBL). This combination yields a robust model discovery algorithm, which we showcase on various datasets. We then identify a connection with multitask learning, and build on it to construct a Physics Informed Normalizing Flow (PINF). We present a proof-of-concept using a PINF to directly learn a density model from single particle data. Our work expands PINNs to various types of neural network architectures, and connects neural network-based surrogates to the rich field of Bayesian parameter inference.
Deep learning has been widely used within learning algorithms for robotics. One disadvantage of deep networks is that these networks are black-box representations. Therefore, the learned approximations ignore the existing knowledge of physics or robotics. Especially for learning dynamics models, these black-box models are not desirable as the underlying principles are well understood and the standard deep networks can learn dynamics that violate these principles. To learn dynamics models with deep networks that guarantee physically plausible dynamics, we introduce physics-inspired deep networks that combine first principles from physics with deep learning. We incorporate Lagrangian mechanics within the model learning such that all approximated models adhere to the laws of physics and conserve energy. Deep Lagrangian Networks (DeLaN) parametrize the system energy using two networks. The parameters are obtained by minimizing the squared residual of the Euler-Lagrange differential equation. Therefore, the resulting model does not require specific knowledge of the individual system, is interpretable, and can be used as a forward, inverse, and energy model. Previously these properties were only obtained when using system identification techniques that require knowledge of the kinematic structure. We apply DeLaN to learning dynamics models and apply these models to control simulated and physical rigid body systems. The results show that the proposed approach obtains dynamics models that can be applied to physical systems for real-time control. Compared to standard deep networks, the physics-inspired models learn better models and capture the underlying structure of the dynamics.
This letter introduces a novel framework to optimize the power allocation for users in a Rate Splitting Multiple Access (RSMA) network. In the network, messages intended for users are split into different parts that are a single common part and respective private parts. This mechanism enables RSMA to flexibly manage interference and thus enhance energy and spectral efficiency. Although possessing outstanding advantages, optimizing power allocation in RSMA is very challenging under the uncertainty of the communication channel and the transmitter has limited knowledge of the channel information. To solve the problem, we first develop a Markov Decision Process framework to model the dynamic of the communication channel. The deep reinforcement algorithm is then proposed to find the optimal power allocation policy for the transmitter without requiring any prior information of the channel. The simulation results show that the proposed scheme can outperform baseline schemes in terms of average sum-rate under different power and QoS requirements.
This paper focuses on the expected difference in borrower's repayment when there is a change in the lender's credit decisions. Classical estimators overlook the confounding effects and hence the estimation error can be magnificent. As such, we propose another approach to construct the estimators such that the error can be greatly reduced. The proposed estimators are shown to be unbiased, consistent, and robust through a combination of theoretical analysis and numerical testing. Moreover, we compare the power of estimating the causal quantities between the classical estimators and the proposed estimators. The comparison is tested across a wide range of models, including linear regression models, tree-based models, and neural network-based models, under different simulated datasets that exhibit different levels of causality, different degrees of nonlinearity, and different distributional properties. Most importantly, we apply our approaches to a large observational dataset provided by a global technology firm that operates in both the e-commerce and the lending business. We find that the relative reduction of estimation error is strikingly substantial if the causal effects are accounted for correctly.
Over the past few years, we have seen fundamental breakthroughs in core problems in machine learning, largely driven by advances in deep neural networks. At the same time, the amount of data collected in a wide array of scientific domains is dramatically increasing in both size and complexity. Taken together, this suggests many exciting opportunities for deep learning applications in scientific settings. But a significant challenge to this is simply knowing where to start. The sheer breadth and diversity of different deep learning techniques makes it difficult to determine what scientific problems might be most amenable to these methods, or which specific combination of methods might offer the most promising first approach. In this survey, we focus on addressing this central issue, providing an overview of many widely used deep learning models, spanning visual, sequential and graph structured data, associated tasks and different training methods, along with techniques to use deep learning with less data and better interpret these complex models --- two central considerations for many scientific use cases. We also include overviews of the full design process, implementation tips, and links to a plethora of tutorials, research summaries and open-sourced deep learning pipelines and pretrained models, developed by the community. We hope that this survey will help accelerate the use of deep learning across different scientific domains.
Deep Learning is applied to energy markets to predict extreme loads observed in energy grids. Forecasting energy loads and prices is challenging due to sharp peaks and troughs that arise due to supply and demand fluctuations from intraday system constraints. We propose deep spatio-temporal models and extreme value theory (EVT) to capture theses effects and in particular the tail behavior of load spikes. Deep LSTM architectures with ReLU and $\tanh$ activation functions can model trends and temporal dependencies while EVT captures highly volatile load spikes above a pre-specified threshold. To illustrate our methodology, we use hourly price and demand data from 4719 nodes of the PJM interconnection, and we construct a deep predictor. We show that DL-EVT outperforms traditional Fourier time series methods, both in-and out-of-sample, by capturing the observed nonlinearities in prices. Finally, we conclude with directions for future research.
We introduce a new family of deep neural network models. Instead of specifying a discrete sequence of hidden layers, we parameterize the derivative of the hidden state using a neural network. The output of the network is computed using a black-box differential equation solver. These continuous-depth models have constant memory cost, adapt their evaluation strategy to each input, and can explicitly trade numerical precision for speed. We demonstrate these properties in continuous-depth residual networks and continuous-time latent variable models. We also construct continuous normalizing flows, a generative model that can train by maximum likelihood, without partitioning or ordering the data dimensions. For training, we show how to scalably backpropagate through any ODE solver, without access to its internal operations. This allows end-to-end training of ODEs within larger models.
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