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Register a new userDeep learning Markov and Koopman models with physical constraints
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The long-timescale behavior of complex dynamical systems can be described by linear Markov or Koopman models in a suitable latent space. Recent variational approaches allow the latent space representation and the linear dynamical model to be optimized via unsupervised machine learning methods. Incorporation of physical constraints such as time-reversibility or stochasticity into the dynamical model has been established for a linear, but not for arbitrarily nonlinear (deep learning) representations of the latent space. Here we develop theory and methods for deep learning Markov and Koopman models that can bear such physical constraints. We prove that the model is an universal approximator for reversible Markov processes and that it can be optimized with either maximum likelihood or the variational approach of Markov processes (VAMP). We demonstrate that the model performs equally well for equilibrium and systematically better for biased data compared to existing approaches, thus providing a tool to study the long-timescale processes of dynamical systems.
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Machine learning algorithms have been available since the 1990s, but it is much more recently that they have come into use also in the physical sciences. While these algorithms have already proven to be useful in uncovering new properties of materials and in simplifying experimental protocols, their usage in liquid crystals research is still limited. This is surprising because optical imaging techniques are often applied in this line of research, and it is precisely with images that machine learning algorithms have achieved major breakthroughs in recent years. Here we use convolutional neural networks to probe several properties of liquid crystals directly from their optical images and without using manual feature engineering. By optimizing simple architectures, we find that convolutional neural networks can predict physical properties of liquid crystals with exceptional accuracy. We show that these deep neural networks identify liquid crystal phases and predict the order parameter of simulated nematic liquid crystals almost perfectly. We also show that convolutional neural networks identify the pitch length of simulated samples of cholesteric liquid crystals and the sample temperature of an experimental liquid crystal with very high precision.
Iterative solvers are widely used to accurately simulate physical systems. These solvers require initial guesses to generate a sequence of improving approximate solutions. In this contribution, we introduce a novel method to accelerate iterative solvers for physical systems with graph networks (GNs) by predicting the initial guesses to reduce the number of iterations. Unlike existing methods that aim to learn physical systems in an end-to-end manner, our approach guarantees long-term stability and therefore leads to more accurate solutions. Furthermore, our method improves the run time performance of traditional iterative solvers. To explore our method we make use of position-based dynamics (PBD) as a common solver for physical systems and evaluate it by simulating the dynamics of elastic rods. Our approach is able to generalize across different initial conditions, discretizations, and realistic material properties. Finally, we demonstrate that our method also performs well when taking discontinuous effects into account such as collisions between individual rods. Finally, to illustrate the scalability of our approach, we simulate complex 3D tree models composed of over a thousand individual branch segments swaying in wind fields. A video showing dynamic results of our graph learning assisted simulations of elastic rods can be found on the project website available at http://computationalsciences.org/publications/shao-2021-physical-systems-graph-learning.html .
The Koopman operator allows for handling nonlinear systems through a (globally) linear representation. In general, the operator is infinite-dimensional - necessitating finite approximations - for which there is no overarching framework. Although there are principled ways of learning such finite approximations, they are in many instances overlooked in favor of, often ill-posed and unstructured methods. Also, Koopman operator theory has long-standing connections to known system-theoretic and dynamical system notions that are not universally recognized. Given the former and latter realities, this work aims to bridge the gap between various concepts regarding both theory and tractable realizations. Firstly, we review data-driven representations (both unstructured and structured) for Koopman operator dynamical models, categorizing various existing methodologies and highlighting their differences. Furthermore, we provide concise insight into the paradigms relation to system-theoretic notions and analyze the prospect of using the paradigm for modeling control systems. Additionally, we outline the current challenges and comment on future perspectives.
As a nonlocal extension of continuum mechanics, peridynamics has been widely and effectively applied in different fields where discontinuities in the field variables arise from an initially continuous body. An important component of the constitutive model in peridynamics is the influence function which weights the contribution of all the interactions over a nonlocal region surrounding a point of interest. Recent work has shown that in solid mechanics the influence function has a strong relationship with the heterogeneity of a materials micro-structure. However, determining an accurate influence function analytically from a given micro-structure typically requires lengthy derivations and complex mathematical models. To avoid these complexities, the goal of this paper is to develop a data-driven regression algorithm to find the optimal bond-based peridynamic model to describe the macro-scale deformation of linear elastic medium with periodic heterogeneity. We generate macro-scale deformation training data by averaging over periodic micro-structure unit cells and add a physical energy constraint representing the homogenized elastic modulus of the micro-structure to the regression algorithm. We demonstrate this scheme for examples of one- and two-dimensional linear elastodynamics and show that the energy constraint improves the accuracy of the resulting peridynamic model.
We propose a new family of neural networks to predict the behaviors of physical systems by learning their underpinning constraints. A neural projection operator lies at the heart of our approach, composed of a lightweight network with an embedded recursive architecture that interactively enforces learned underpinning constraints and predicts the various governed behaviors of different physical systems. Our neural projection operator is motivated by the position-based dynamics model that has been used widely in game and visual effects industries to unify the various fast physics simulators. Our method can automatically and effectively uncover a broad range of constraints from observation point data, such as length, angle, bending, collision, boundary effects, and their arbitrary combinations, without any connectivity priors. We provide a multi-group point representation in conjunction with a configurable network connection mechanism to incorporate prior inputs for processing complex physical systems. We demonstrated the efficacy of our approach by learning a set of challenging physical systems all in a unified and simple fashion including: rigid bodies with complex geometries, ropes with varying length and bending, articulated soft and rigid bodies, and multi-object collisions with complex boundaries.
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