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Data-Driven Discovery of Coarse-Grained Equations2020-07-27   ${\displaystyle \cong }$
Statistical (machine learning) tools for equation discovery require large amounts of data that are typically computer generated rather than experimentally observed. Multiscale modeling and stochastic simulations are two areas where learning on simulated data can lead to such discovery. In both, the data are generated with a reliable but impractical model, e.g., molecular dynamics simulations, while a model on the scale of interest is uncertain, requiring phenomenological constitutive relations and ad-hoc approximations. We replace the human discovery of such models, which typically involves spatial/stochastic averaging or coarse-graining, with a machine-learning strategy based on sparse regression that can be executed in two modes. The first, direct equation-learning, discovers a differential operator from the whole dictionary. The second, constrained equation-learning, discovers only those terms in the differential operator that need to be discovered, i.e., learns closure approximations. We illustrate our approach by learning a deterministic equation that governs the spatiotemporal evolution of the probability density function of a system state whose dynamics are described by a nonlinear partial differential equation with random inputs. A series of examples demonstrates the accuracy, robustness, and limitations of our approach to equation discovery.
Probabilistic Grammars for Equation Discovery2020-12-01   ${\displaystyle \cong }$
Equation discovery, also known as symbolic regression, is a type of automated modeling that discovers scientific laws, expressed in the form of equations, from observed data and expert knowledge. Deterministic grammars, such as context-free grammars, have been used to limit the search spaces in equation discovery by providing hard constraints that specify which equations to consider and which not. In this paper, we propose the use of probabilistic context-free grammars in the context of equation discovery. Such grammars encode soft constraints on the space of equations, specifying a prior probability distribution on the space of possible equations. We show that probabilistic grammars can be used to elegantly and flexibly formulate the parsimony principle, that favors simpler equations, through probabilities attached to the rules in the grammars. We demonstrate that the use of probabilistic, rather than deterministic grammars, in the context of a Monte-Carlo algorithm for grammar-based equation discovery, leads to more efficient equation discovery. Finally, by specifying prior probability distributions over equation spaces, the foundations are laid for Bayesian approaches to equation discovery.
Automated Mathematical Equation Structure Discovery for Visual Analysis2021-04-17   ${\displaystyle \cong }$
Finding the best mathematical equation to deal with the different challenges found in complex scenarios requires a thorough understanding of the scenario and a trial and error process carried out by experts. In recent years, most state-of-the-art equation discovery methods have been widely applied in modeling and identification systems. However, equation discovery approaches can be very useful in computer vision, particularly in the field of feature extraction. In this paper, we focus on recent AI advances to present a novel framework for automatically discovering equations from scratch with little human intervention to deal with the different challenges encountered in real-world scenarios. In addition, our proposal can reduce human bias by proposing a search space design through generative network instead of hand-designed. As a proof of concept, the equations discovered by our framework are used to distinguish moving objects from the background in video sequences. Experimental results show the potential of the proposed approach and its effectiveness in discovering the best equation in video sequences. The code and data are available at: https://github.com/carolinepacheco/equation-discovery-scene-analysis
Inference of Stochastic Dynamical Systems from Cross-Sectional Population Data2020-12-09   ${\displaystyle \cong }$
Inferring the driving equations of a dynamical system from population or time-course data is important in several scientific fields such as biochemistry, epidemiology, financial mathematics and many others. Despite the existence of algorithms that learn the dynamics from trajectorial measurements there are few attempts to infer the dynamical system straight from population data. In this work, we deduce and then computationally estimate the Fokker-Planck equation which describes the evolution of the population's probability density, based on stochastic differential equations. Then, following the USDL approach, we project the Fokker-Planck equation to a proper set of test functions, transforming it into a linear system of equations. Finally, we apply sparse inference methods to solve the latter system and thus induce the driving forces of the dynamical system. Our approach is illustrated in both synthetic and real data including non-linear, multimodal stochastic differential equations, biochemical reaction networks as well as mass cytometry biological measurements.
Symbolic regression for scientific discovery: an application to wind speed forecasting2021-02-21   ${\displaystyle \cong }$
Symbolic regression corresponds to an ensemble of techniques that allow to uncover an analytical equation from data. Through a closed form formula, these techniques provide great advantages such as potential scientific discovery of new laws, as well as explainability, feature engineering as well as fast inference. Similarly, deep learning based techniques has shown an extraordinary ability of modeling complex patterns. The present paper aims at applying a recent end-to-end symbolic regression technique, i.e. the equation learner (EQL), to get an analytical equation for wind speed forecasting. We show that it is possible to derive an analytical equation that can achieve reasonable accuracy for short term horizons predictions only using few number of features.
Solving non-linear Kolmogorov equations in large dimensions by using deep learning: a numerical comparison of discretization schemes2020-12-09   ${\displaystyle \cong }$
Non-linear partial differential Kolmogorov equations are successfully used to describe a wide range of time dependent phenomena, in natural sciences, engineering or even finance. For example, in physical systems, the Allen-Cahn equation describes pattern formation associated to phase transitions. In finance, instead, the Black-Scholes equation describes the evolution of the price of derivative investment instruments. Such modern applications often require to solve these equations in high-dimensional regimes in which classical approaches are ineffective. Recently, an interesting new approach based on deep learning has been introduced by E, Han, and Jentzen [1], [2]. The main idea is to construct a deep network which is trained from the samples of discrete stochastic differential equations underlying Kolmogorov's equation. The network is able to approximate the solutions of the Kolmogorov equation with polynomial complexity in whole spatial domains, therefore avoiding the curse of dimensionality. In this contribution we study variants of the deep networks by using different discretizations schemes of the stochastic differential equation. We compare the performance of the associated networks, on benchmarked examples, and show that, for some discretization schemes, improvements in the accuracy are possible without affecting the computational complexity.
Evolutional Deep Neural Network2021-03-17   ${\displaystyle \cong }$
The notion of an Evolutional Deep Neural Network (EDNN) is introduced for the solution of partial differential equations (PDE). The parameters of the network are trained to represent the initial state of the system only, and are subsequently updated dynamically, without any further training, to provide an accurate prediction of the evolution of the PDE system. In this framework, the network parameters are treated as functions with respect to the appropriate coordinate and are numerically updated using the governing equations. By marching the neural network weights in the parameter space, EDNN can predict state-space trajectories that are indefinitely long, which is difficult for other neural network approaches. Boundary conditions of the PDEs are treated as hard constraints, are embedded into the neural network, and are therefore exactly satisfied throughout the entire solution trajectory. Several applications including the heat equation, the advection equation, the Burgers equation, the Kuramoto Sivashinsky equation and the Navier-Stokes equations are solved to demonstrate the versatility and accuracy of EDNN. The application of EDNN to the incompressible Navier-Stokes equation embeds the divergence-free constraint into the network design so that the projection of the momentum equation to solenoidal space is implicitly achieved. The numerical results verify the accuracy of EDNN solutions relative to analytical and benchmark numerical solutions, both for the transient dynamics and statistics of the system.
Learning To Solve Differential Equations Across Initial Conditions2020-04-19   ${\displaystyle \cong }$
Recently, there has been a lot of interest in using neural networks for solving partial differential equations. A number of neural network-based partial differential equation solvers have been formulated which provide performances equivalent, and in some cases even superior, to classical solvers. However, these neural solvers, in general, need to be retrained each time the initial conditions or the domain of the partial differential equation changes. In this work, we posit the problem of approximating the solution of a fixed partial differential equation for any arbitrary initial conditions as learning a conditional probability distribution. We demonstrate the utility of our method on Burger's Equation.
A Neuro-Symbolic Method for Solving Differential and Functional Equations2020-11-04   ${\displaystyle \cong }$
When neural networks are used to solve differential equations, they usually produce solutions in the form of black-box functions that are not directly mathematically interpretable. We introduce a method for generating symbolic expressions to solve differential equations while leveraging deep learning training methods. Unlike existing methods, our system does not require learning a language model over symbolic mathematics, making it scalable, compact, and easily adaptable for a variety of tasks and configurations. As part of the method, we propose a novel neural architecture for learning mathematical expressions to optimize a customizable objective. The system is designed to always return a valid symbolic formula, generating a useful approximation when an exact analytic solution to a differential equation is not or cannot be found. We demonstrate through examples how our method can be applied on a number of differential equations, often obtaining symbolic approximations that are useful or insightful. Furthermore, we show how the system can be effortlessly generalized to find symbolic solutions to other mathematical tasks, including integration and functional equations.
Equation Embeddings2018-03-24   ${\displaystyle \cong }$
We present an unsupervised approach for discovering semantic representations of mathematical equations. Equations are challenging to analyze because each is unique, or nearly unique. Our method, which we call equation embeddings, finds good representations of equations by using the representations of their surrounding words. We used equation embeddings to analyze four collections of scientific articles from the arXiv, covering four computer science domains (NLP, IR, AI, and ML) and $\sim$98.5k equations. Quantitatively, we found that equation embeddings provide better models when compared to existing word embedding approaches. Qualitatively, we found that equation embeddings provide coherent semantic representations of equations and can capture semantic similarity to other equations and to words.
Machine Learning of Linear Differential Equations using Gaussian Processes2017-01-10   ${\displaystyle \cong }$
This work leverages recent advances in probabilistic machine learning to discover conservation laws expressed by parametric linear equations. Such equations involve, but are not limited to, ordinary and partial differential, integro-differential, and fractional order operators. Here, Gaussian process priors are modified according to the particular form of such operators and are employed to infer parameters of the linear equations from scarce and possibly noisy observations. Such observations may come from experiments or "black-box" computer simulations.
Deep Forward-Backward SDEs for Min-max Control2019-06-11   ${\displaystyle \cong }$
This paper presents a novel approach to numerically solve stochastic differential games for nonlinear systems. The proposed approach relies on the nonlinear Feynman-Kac theorem that establishes a connection between parabolic deterministic partial differential equations and forward-backward stochastic differential equations. Using this theorem the Hamilton-Jacobi-Isaacs partial differential equation associated with differential games is represented by a system of forward-backward stochastic differential equations. Numerical solution of the aforementioned system of stochastic differential equations is performed using importance sampling and a Long-Short Term Memory recurrent neural network, which is trained in an offline fashion. The resulting algorithm is tested on two example systems in simulation and compared against the standard risk neutral stochastic optimal control formulations.
Data-driven peakon and periodic peakon travelling wave solutions of some nonlinear dispersive equations via deep learning2021-01-12   ${\displaystyle \cong }$
In the field of mathematical physics, there exist many physically interesting nonlinear dispersive equations with peakon solutions, which are solitary waves with discontinuous first-order derivative at the wave peak. In this paper, we apply the multi-layer physics-informed neural networks (PINNs) deep learning to successfully study the data-driven peakon and periodic peakon solutions of some well-known nonlinear dispersion equations with initial-boundary value conditions such as the Camassa-Holm (CH) equation, Degasperis-Procesi equation, modified CH equation with cubic nonlinearity, Novikov equation with cubic nonlinearity, mCH-Novikov equation, b-family equation with quartic nonlinearity, generalized modified CH equation with quintic nonlinearity, and etc. These results will be useful to further study the peakon solutions and corresponding experimental design of nonlinear dispersive equations.
Deep learning based numerical approximation algorithms for stochastic partial differential equations and high-dimensional nonlinear filtering problems2020-12-02   ${\displaystyle \cong }$
In this article we introduce and study a deep learning based approximation algorithm for solutions of stochastic partial differential equations (SPDEs). In the proposed approximation algorithm we employ a deep neural network for every realization of the driving noise process of the SPDE to approximate the solution process of the SPDE under consideration. We test the performance of the proposed approximation algorithm in the case of stochastic heat equations with additive noise, stochastic heat equations with multiplicative noise, stochastic Black--Scholes equations with multiplicative noise, and Zakai equations from nonlinear filtering. In each of these SPDEs the proposed approximation algorithm produces accurate results with short run times in up to 50 space dimensions.
Data-driven discovery of free-form governing differential equations2019-11-11   ${\displaystyle \cong }$
We present a method of discovering governing differential equations from data without the need to specify a priori the terms to appear in the equation. The input to our method is a dataset (or ensemble of datasets) corresponding to a particular solution (or ensemble of particular solutions) of a differential equation. The output is a human-readable differential equation with parameters calibrated to the individual particular solutions provided. The key to our method is to learn differentiable models of the data that subsequently serve as inputs to a genetic programming algorithm in which graphs specify computation over arbitrary compositions of functions, parameters, and (potentially differential) operators on functions. Differential operators are composed and evaluated using recursive application of automatic differentiation, allowing our algorithm to explore arbitrary compositions of operators without the need for human intervention. We also demonstrate an active learning process to identify and remedy deficiencies in the proposed governing equations.
Hidden Physics Models: Machine Learning of Nonlinear Partial Differential Equations2017-08-21   ${\displaystyle \cong }$
While there is currently a lot of enthusiasm about "big data", useful data is usually "small" and expensive to acquire. In this paper, we present a new paradigm of learning partial differential equations from {\em small} data. In particular, we introduce \emph{hidden physics models}, which are essentially data-efficient learning machines capable of leveraging the underlying laws of physics, expressed by time dependent and nonlinear partial differential equations, to extract patterns from high-dimensional data generated from experiments. The proposed methodology may be applied to the problem of learning, system identification, or data-driven discovery of partial differential equations. Our framework relies on Gaussian processes, a powerful tool for probabilistic inference over functions, that enables us to strike a balance between model complexity and data fitting. The effectiveness of the proposed approach is demonstrated through a variety of canonical problems, spanning a number of scientific domains, including the Navier-Stokes, Schrödinger, Kuramoto-Sivashinsky, and time dependent linear fractional equations. The methodology provides a promising new direction for harnessing the long-standing developments of classical methods in applied mathematics and mathematical physics to design learning machines with the ability to operate in complex domains without requiring large quantities of data.
Data-based Discovery of Governing Equations2020-12-05   ${\displaystyle \cong }$
Most common mechanistic models are traditionally presented in mathematical forms to explain a given physical phenomenon. Machine learning algorithms, on the other hand, provide a mechanism to map the input data to output without explicitly describing the underlying physical process that generated the data. We propose a Data-based Physics Discovery (DPD) framework for automatic discovery of governing equations from observed data. Without a prior definition of the model structure, first a free-form of the equation is discovered, and then calibrated and validated against the available data. In addition to the observed data, the DPD framework can utilize available prior physical models, and domain expert feedback. When prior models are available, the DPD framework can discover an additive or multiplicative correction term represented symbolically. The correction term can be a function of the existing input variable to the prior model, or a newly introduced variable. In case a prior model is not available, the DPD framework discovers a new data-based standalone model governing the observations. We demonstrate the performance of the proposed framework on a real-world application in the aerospace industry.
Informed Equation Learning2021-05-13   ${\displaystyle \cong }$
Distilling data into compact and interpretable analytic equations is one of the goals of science. Instead, contemporary supervised machine learning methods mostly produce unstructured and dense maps from input to output. Particularly in deep learning, this property is owed to the generic nature of simple standard link functions. To learn equations rather than maps, standard non-linearities can be replaced with structured building blocks of atomic functions. However, without strong priors on sparsity and structure, representational complexity and numerical conditioning limit this direct approach. To scale to realistic settings in science and engineering, we propose an informed equation learning system. It provides a way to incorporate expert knowledge about what are permitted or prohibited equation components, as well as a domain-dependent structured sparsity prior. Our system then utilizes a robust method to learn equations with atomic functions exhibiting singularities, as e.g. logarithm and division. We demonstrate several artificial and real-world experiments from the engineering domain, in which our system learns interpretable models of high predictive power.
Partial Differential Equations is All You Need for Generating Neural Architectures -- A Theory for Physical Artificial Intelligence Systems2021-03-09   ${\displaystyle \cong }$
In this work, we generalize the reaction-diffusion equation in statistical physics, Schrödinger equation in quantum mechanics, Helmholtz equation in paraxial optics into the neural partial differential equations (NPDE), which can be considered as the fundamental equations in the field of artificial intelligence research. We take finite difference method to discretize NPDE for finding numerical solution, and the basic building blocks of deep neural network architecture, including multi-layer perceptron, convolutional neural network and recurrent neural networks, are generated. The learning strategies, such as Adaptive moment estimation, L-BFGS, pseudoinverse learning algorithms and partial differential equation constrained optimization, are also presented. We believe it is of significance that presented clear physical image of interpretable deep neural networks, which makes it be possible for applying to analog computing device design, and pave the road to physical artificial intelligence.
Physics-informed neural networks for the shallow-water equations on the sphere2021-04-01   ${\displaystyle \cong }$
We propose the use of physics-informed neural networks for solving the shallow-water equations on the sphere. Physics-informed neural networks are trained to satisfy the differential equations along with the prescribed initial and boundary data, and thus can be seen as an alternative approach to solving differential equations compared to traditional numerical approaches such as finite difference, finite volume or spectral methods. We discuss the training difficulties of physics-informed neural networks for the shallow-water equations on the sphere and propose a simple multi-model approach to tackle test cases of comparatively long time intervals. We illustrate the abilities of the method by solving the most prominent test cases proposed by Williamson et al. [J. Comput. Phys. 102, 211-224, 1992].