Model discovery in the sparse sampling regime
Abstract
To improve the physical understanding and the predictions of complex dynamic systems, such as ocean dynamics and weather predictions, it is of paramount interest to identify interpretable models from coarsely and off-grid sampled observations. In this work we investigate how deep learning can improve model discovery of partial differential equations when the spacing between sensors is large and the samples are not placed on a grid. We show how leveraging physics informed neural network interpolation and automatic differentiation, allow to better fit the data and its spatiotemporal derivatives, compared to more classic spline interpolation and numerical differentiation techniques. As a result, deep learning based model discovery allows to recover the underlying equations, even when sensors are placed further apart than the data’s characteristic length scale and in the presence of high noise levels. We illustrate our claims on both synthetic and experimental data sets where combinations of physical processes such as (non)-linear advection, reaction and diffusion are correctly identified.
1 Introduction
Mathematical models are central in modelling complex dynamical processes such as climate change, the spread of an epidemic or to design aircrafts. To derive such models, conservation laws, physical principles and phenomenological behaviors are key. However, some systems are too complex to model with a purely bottom up approach Bolton & Zanna (2019); Sanchez-Pi et al. (2020). When observational data is present, automated model discovery tools are becoming increasingly more useful to derive partial differential equations directly from the data. The classical method for data driven model discovery is to apply sparse regression on a set of pre-selected features, the so-called library. In the case of partial differential equations, this library is constructed from a set of (higher)-order spatial derivatives. Model discovery is thus effectively a two-step process: first construct the library, then apply sparse regression. Numerically differentiating the data to construct the library using finite differences is extremely sensitive to noise; in practice, usually splines are fitted first and then differentiated. Splines model the data as piece-wise polynomials, but this expansion breaks down when the spacing between two sensors is large. These methods, which we refer to as classical methods, thus fundamentally limit model discovery to densely sampled data sets: even when no noise is present, the error incurred by the numerical differentiation corrupts the library and renders the sparse regression algorithm useless. The limits of classical interpolation methods have long been known and are often cited as a reason to use neural networks instead. Automatic differentiation can then be used to calculate the derivatives Baydin et al. (2017), resulting in much more accurate derivatives. Previous works Long et al. (2018); Both et al. (2021); Both & Kusters (2020) have shown that using neural networks to create a surrogate of the data allows model discovery in noisy and small data sets.
In this paper we systematically study how sample spacing influences model discovery and compare neural-network based interpolation with classical methods. Our focus is the influence of the differentiation method used to construct the (higher-order) derivatives and its impact on model discovery, in particular when the spacing between two sensors is larger than the underlying equations’ characteristic length scale . As NN-based model discovery method we use DeepMoD, which is able to combine NN-based interpolation with any sparse regression method Both et al. (2021); Both & Kusters (2020). By using an identical sparse regression algorithm for both the classical method and DeepMoD, we can isolate the effect of interpolation on the library and the discovered equation. Our results show that NN-based interpolators, in contrast to classical methods, can recover the underlying equation when . Furthermore, we show that NN-based interpolation can succeed even when by either randomly sampling or displacing the sampling grid over time. We corroborate our findings with experimental data sets of the 2D advection-diffusion equation and the 1D cable equation. In both cases, DeepMoD, discovers the underlying equation in this sparsely sampled regime, contrarily to classical methods. Our findings solidify the case for deep learning methods by showing that they succeed in a regime where classical methods fundamentally fail.
2 Related works
Sensor placement
There exists a vast literature on determining optimal sensor placement for control theory or signal reconstruction based on a library of features, emphasizing the importance of sampling in the limit of sparse data Brunton et al. (2013); Manohar et al. (2018); Wang et al. (2019). While many of these sampling strategies have been developed to either reconstruct multi-scale data-sets Champion et al. (2019b), flow-fields Brunton et al. (2015); Loiseau et al. (2017) or other physical properties of a system Schaeffer et al. (2018), research on the exact role of spatial and temporal sensor density or distribution for model discovery has received limited attention.
Sparse regression-based model discovery
Using sparse regression to discover differential equations was popularized by algorithms such as SINDY Brunton et al. (2016) and PDE-find Rudy et al. (2017b) and has received considerable interest for both ODEs Mangan et al. (2017); Messenger & Bortz (2020) as well as for PDEs Rudy et al. (2017a); Long et al. (2018); Vaddireddy et al. (2020). These approaches have since been expanded to automated hyper-parameter tuning Champion et al. (2019a); Maddu et al. (2019); a Bayesian approach for model discovery using Sparse Bayesian Learning Yuan et al. (2019), model discovery for parametric differential equations Rudy et al. (2019).
Deep learning-based model discovery
With the advent of Physics Informed Neural Networks Raissi et al. (2017a; b), a neural network has become one of the prime approaches to create a surrogate of the data and perform sparse regression either on the networks prediction Schaeffer (2017); Berg & Nyström (2019) or within the loss function of the neural network Both et al. (2021); Both & Kusters (2020). Alternatively, Neural ODEs were also used to discover the unknown governing equation Rackauckas et al. (2020) from physical data-sets. Different optimisation strategy based on the method of alternating direction is considered in Chen et al. (2020), and graph based approaches have been developed recently Seo & Liu (2019); Sanchez-Gonzalez et al. (2018). Finally, Cranmer et al. (2020); Greydanus et al. (2019) directly encode symmetries in neural networks using respectively the Hamiltonian and Lagrangian framework.
3 Methods
Sparse regression
A popular approach to discover a PDE from a spatio-temporal data set is to apply sparse regression on a library of candidate terms , e.g. solve,
(1) |
to obtain the coefficient vector . Here is the temporal derivative and each column in is a candidate term for the underlying equation, typically a combination of polynomial and spatial derivative functions (e.g. , , ). To promote the sparsity of this solution an regularization is added to the problem, leading to the so-called Lasso regression:
(2) |
Here controls the strength of the regularization, and hence the resulting level of sparsity. In this paper we use the Lasso as a sparse regression algorithm, with determined by 5-fold cross-validation. The resulting coefficients are normalized by the norm of the feature vector, and thresholded. The exact value of the threshold can significantly influence the resulting equation. We use exactly the same Lasso and threshold for both DeepMoD and the classical methods so as to eliminate the influence of the exact variable selection algorithm used. Our goal is to compare how the feature library and temporal derivative as generated by either DeepMoD or a classical method differ, and its resulting effect on model discovery.
Numerical differentiation
The features of the library consists of (higher-order) derivatives, which need to be differentiated from the observed data. Numerical differentiation is typically performed either by finite differences or by fitting a spline on the data and subsequently differentiating this spline. Finite difference methods directly operate on the observed data to calculate the derivative. In this paper, we use a standard second order accurate central difference scheme. Finite differences is computationally cheap and easy to scale to higher dimensions, but suffers from sensitivity to noise and requires samples to be closely spaced for accurate results; the truncation error of the scheme given above scales with the grid sampling, , as . In the sparse regime where , higher order schemes will not further improve this method. Furthermore, FD requires samples on the edges of the domain to be discarded, and for small data-sets and higher order schemes this can become a significant fraction of the total data.
A more accurate and widely used alternative is to fit a spline to the data and differentiate it. When fitting using splines, the data is approximated by a piece-wise polynomial with enforced continuity at the edges. Splines yield more accurate results in practice, but do not scale easily to higher dimensions, especially when using splines of higher order. This hinders model discovery, which requires these higher orders due to the derivatives in the feature library; by using a fifth-order spline to approximate the data, we effectively approximate the 3rd order derivative with only a second order polynomial, hence hindering its application to model discovery.
DeepMoD
Both et al. (2021); Both & Kusters (2020)111github.com/PhIMaL/DeePyMoD is a neural network-based model discovery algorithm. It uses a neural network to learn both a noiseless surrogate of the data and a coefficient vector by minimizing,
(3) |
Here and are calculated by automatic differentiation of the neural network output . is a mask which sets the active terms, i.e. the terms that feature in the differential equation. The first term learns the data mapping , while the second term constrains the network to solutions of the partial differential equation given by and . During training, the coefficients are determined by solving the least squares problem corresponding to the second part of eq. 3. The mask is updated separately by a sparse regression algorithm. The mask thus selects which terms are in the equation, while are the coefficients of these active terms. The value of the threshold can impact the discovered equation. To remove this factor from our comparison, we use exactly the same method to find the sparse coefficient vector for DeepMoD and the classical methods. More details on DeepMoD can be found in Both et al. (2021); Both & Kusters (2020).
We emphasize two key differences with classical methods: 1) DeepMoD uses automatic differentiation to calculate , and the accuracy of the derivatives is thus not fundamentally linked to the sample distancing as with numerical differentiation. 2) By including the regression term within the loss function, we regularise the solution of the neural network , with the learned solution of the PDE. The result of fitting a spline is solely based on the data, whereas with DeepMoD it is also influenced by the constrained of the underlying equation (i.e. and ). We show in the next section that these two differences allow model discovery in extremely sparse and noisy data sets, whereas classical methods fail.
4 Results
4.1 Synthetic data - Burgers equation
We consider a synthetic data set of the Burgers equation , with a delta peak initial condition and domain . This problem can be solved analytically (see Appendix A) to yield a solution dependent on a dimensionless coordinate . We recognize the denominator as a time-dependent length scale: a Burgers data set sampled with spacing thus has a time-dependent dimensionless spacing . We are interested in the smallest characteristic length scale, which for this data set is , where is the initial time of the data set. We set and , giving .
Splines do not scale effectively beyond a single dimension, making it hard to fairly compare across both the spatial and temporal dimensions. We thus study the effect of spacing only along the spatial axis and minimize the effect of discretization along the temporal axis by densely sampling 100 frames, i.e. . Along the spatial axis we vary the number of samples between 4 and 40, equivalent to . We study the relative error as the sum of the relative errors for all the derivatives, normalized over every frame,
(4) |
where sums the derivatives and runs over the frames. The derivatives are normalised every frame by the norm of the ground truth to ensure is independent of the magnitude of . does not take into account the nature of noise (e.g. if it is correlated and non-gaussian), nor if the correct equation is discovered. However, taken together with a success metric (i.e if the right equation was discovered), it does serve as a useful proxy to the quality of the interpolation.
Figure 1b) shows as a function of the relative spacing and whether the correct equation was discovered. The error when using splines (yellow) increases with and, as expected, we are unable to discover the correct equation for (dots indicate the correct equation is discovered and triangles indicates it failed to do so). Considering the NN-based DeepMoD method, sampled on a grid (green), we observe that it is able to accurately interpolate and discover the correct equation up to . The reason for this is that NN-based interpolation constructs a surrogate of the data, informed by both the spatial and the temporal dynamics of the data set, while classical interpolation is intrinsically limited to a single time frame.
In figure 1c) we consider the same graph with white noise on the data. Despite smoothing, the spline is unable to construct an accurate library and fails to discover the correct equation in every case. DeepMoD stands in stark contrast, discovering the correct equation with comparable relative error as in the noise case.

Off-grid sampling
Whereas higher-order splines are constrained to interpolating along a single dimension, DeepMoD uses a neural network to interpolate along both the spatial and temporal axis. This releases us from the constraint of on-grid sampling, and we exploit this by constructing an alternative sampling method. We observe that for a given number of samples , DeepMoD is able to interpolate much more accurately if these samples are randomly drawn from the sampling domain. We show in figure 1b and c (Red) that the relative error in the sparse regime, can be as much as two orders of magnitude lower compared to the grid-sampled results at the same number of samples. We hypothesize that this is due to the spatio-temporal interpolation of the network. By interpolating along both axes, each sample effectively covers its surrounding area, and by randomly sampling we cover more of the spatial sampling domain. Contrarily, sampling on a grid leaves large areas uncovered; we are effectively sampling at a much lower resolution than when using random sampling.
To test whether or not this improvement is intrinsically linked to the randomness of sampling, we also construct an alternative sampling method called shifted-grid sampling. Given a sampling grid with sensor distance , shifted-grid sampling translates this grid a distance every frame, leading to an effective sample distance of . This strategy, similarly as random sampling varies the sensor position over time, but does so in a deterministic and grid-based way. We show this sampling strategy in figure 1a, while panels b and c confirm our hypothesis; shifted grid sampling (Blue) performs similarly to random sampling. Shifted-grid sampling relies on a densely sampled temporal axis ’compensating’ for the sparsely sampled spatial axes. This makes off-grid sampling beneficial when either the time or space axis, but not both, can be sampled with a high resolution. In the experimental section we show that if both axes are sparsely sampled, we do not see a strong improvement over grid sampling.
4.2 Experimental data - 2D Advection-Diffusion
In an electrophoresis experiment, a charged dye is pipetted in a gel over which a spatially uniform electric field is applied (see Figure 2a)). The dye passively diffuses in the gel and is advected by the applied electric field, giving rise to an advection-diffusion equation with advection in one direction: . Both et al. (2021) showed that DeepMoD could discover the correct underlying equation from the full data-set (size 120 x 150 pixels and 25 frames). Here, we study how much we can sub-sample this data and still discover the advection-diffusion equation.

In figure 2 c) and d) we perform grid based as well as a random sub-sampling of the data. The neural network-based method discovers the advection-diffusion equation on as few as 6 x 8 spatial sampling points with 13 time-points, or with 20 x 25 pixels on only 3 time-points. The minimum number of required samples is similar for grid and random sampling, confirming that when both axes are poorly sampled, there is no benefit to sample randomly.
The smallest characteristic length scale in the problem is the width of the dye at , which we estimate as pixels. For the data presented in figure 2c) and 2d), at a resolution below sensors classical approaches would inherently fail, even if no noise was present in the data set. This is indeed what we observe: using a finite difference-based library we were unable to recover the advection-diffusion equation, even after denoising with SVD (See Appendix A for details).
The use of a neural network and random sampling lead to non-deterministic behaviour: the neural network training dynamics depend on its initialization and two randomly sampled datasets of similar size might not lead to similar results. In practice this leads to a ’soft’ decision boundary, where a fraction of a set of runs with different initialization and datasets fail. We discuss and study this issue in appendix B.
Noiseless synthetic data set
To further confirm our results from the previous section, we simulate the experiment by solving the 2D advection-diffusion with a Gaussian initial condition and experimentally determined parameters ( and and . Figure 2e) shows the selected terms and their magnitude as functions of the applied noise levels for a highly subsampled data-set (grid sampling, spatial resolution of 11x11 and temporal resolution 14). The correct AD equation is recovered up to noise levels of 100 (See figure 2e), confirming the noise robustness of the NN-based model discovery. In panel f) we compare the deep-learning based model discovery using grid and random sampling with classical methods for various noise levels and sensor spacing with a fixed temporal resolution of 81 frames (Data for the FD was pre-processed with a SVD filter, see SI for further details). We confirm that, similarly to the Burgers example of the previous section, the correct underlying PDE is discovered even below the smallest characteristic length-scale in the problem (indicated by a red dashed line in figure 2f).
This figure confirms our three main conclusions: 1) In the noiseless limit, classical approaches are only slightly less performing than NN-based model discovery for grid sampling. 2) Increasing the noise level dramatically impacts classical model discovery while barely impacting NN-based model discovery and 3) random sampling over space considerably improves performance, allowing model discovery with roughly 4-8 times fewer sample points for this particular data-set (depending on the noise level).
4.3 Experimental data - Cable equation
Applying a constant voltage to a RC-circuit with longitudinal resistance (see figure 3 a) result in time-dependent voltage increase throughout the circuit due to the charging of the capacitors. This rise is modeled by the cable equation, which is essentially a reaction-diffusion equation with the capacitance, the longitudinal resistance and the parallel resistance of the circuit. The discrete nature of the experiment automatically gives . We consider an extreme case where we only have seven sensors throughout the circuit (i.e. spatial axis), but take 2500 samples along the time axis. Figure 3b shows the measured voltage at these seven elements. Initially, all the capacitors are uncharged and we observe a sharp voltage increase at the first element. As the capacitors charge, this further propagates through the circuit, charging the capacitors and resulting in the curves shown in the figure. We apply both a classical approach with the library generated with splines and DeepMoD to a varying amount of elements. Figure 3 c and d show that the DeepMoD discovers the cable equation with as few as seven elements, whereas classical methods are unable to find the cable equation at any number of elements.

5 Discussion and future work
In this paper we showed how a deep learning approach allows to discover partial differential equations from coarsely and off-grid sampled observations in time and space. The correct equations are discovered, even when the sensor spacing is larger than some data set’s characteristic length scale- an inaccessible regime when using numerical differentiation procedures. We have also shown that the presence of noise quickly deteriorates the performance of classical methods, whereas the neural network based method is much less affected. However, in the limit of very sparse data, model discovery can be sensitive to the exact positioning of the sensors, hence sensitive to where exactly on the grid the samples are drawn. Future work could investigate the upper limit of the characteristic length scale above which the approach consistently starts failing and how it relates to the spectrum of the data. We will also focus in the future on including more structure in the interpolation for better convergence and initialization robustness, for example using Gaussian Processes.
Acknowledgments
This work received support from the CRI Research Fellowship. We thank the Bettencourt Schueller Foundation long term partnership and NVidia for supplying the GPU under the Academic Grant program. We would also like to thank the authors and contributors of Numpy (Harris et al. (2020)), Scipy (Virtanen et al. (2020)), Scikit-learn (Pedregosa et al. (2011)), Matplotlib (Hunter (2007)), Ipython (Perez & Granger (2007)), and Pytorch (Paszke et al. (2019)) for making our work possible through their open-source software. The authors declare no competing interest.
References
- Baydin et al. (2017) Atılım Günes Baydin, Barak A Pearlmutter, Alexey Andreyevich Radul, and Jeffrey Mark Siskind. Automatic differentiation in machine learning: a survey. The Journal of Machine Learning Research, 18(1):5595–5637, 2017.
- Berg & Nyström (2019) Jens Berg and Kaj Nyström. Data-driven discovery of PDEs in complex datasets. Journal of Computational Physics, 384:239–252, May 2019. ISSN 00219991. doi: 10.1016/j.jcp.2019.01.036. URL http://arxiv.org/abs/1808.10788. arXiv: 1808.10788.
- Bolton & Zanna (2019) Thomas Bolton and Laure Zanna. Applications of deep learning to ocean data inference and subgrid parameterization. Journal of Advances in Modeling Earth Systems, 11(1):376–399, 2019.
- Both & Kusters (2020) Gert-Jan Both and Remy Kusters. Sparsely constrained neural networks for model discovery of pdes. arXiv preprint arXiv:2011.04336, 2020.
- Both et al. (2021) Gert-Jan Both, Subham Choudhury, Pierre Sens, and Remy Kusters. Deepmod: Deep learning for model discovery in noisy data. Journal of Computational Physics, 428:109985, 2021.
- Brunton et al. (2013) Bingni W Brunton, Steven L Brunton, Joshua L Proctor, and J Nathan Kutz. Optimal sensor placement and enhanced sparsity for classification. arXiv preprint arXiv:1310.4217, 2013.
- Brunton et al. (2015) Steven L Brunton, Joshua L Proctor, Jonathan H Tu, and J Nathan Kutz. Compressed sensing and dynamic mode decomposition. Journal of computational dynamics, 2(2):165, 2015.
- Brunton et al. (2016) Steven L. Brunton, Joshua L. Proctor, and J. Nathan Kutz. Discovering governing equations from data by sparse identification of nonlinear dynamical systems. Proceedings of the National Academy of Sciences, 113(15):3932–3937, April 2016. ISSN 0027-8424, 1091-6490. doi: 10.1073/pnas.1517384113. URL http://www.pnas.org/lookup/doi/10.1073/pnas.1517384113.
- Champion et al. (2019a) Kathleen Champion, Bethany Lusch, J. Nathan Kutz, and Steven L. Brunton. Data-driven discovery of coordinates and governing equations. arXiv:1904.02107 [stat], March 2019a. URL http://arxiv.org/abs/1904.02107. arXiv: 1904.02107.
- Champion et al. (2019b) Kathleen P Champion, Steven L Brunton, and J Nathan Kutz. Discovery of nonlinear multiscale systems: Sampling strategies and embeddings. SIAM Journal on Applied Dynamical Systems, 18(1):312–333, 2019b.
- Chen et al. (2020) Zhao Chen, Yang Liu, and Hao Sun. Deep learning of physical laws from scarce data. arXiv:2005.03448 [physics, stat], May 2020. URL http://arxiv.org/abs/2005.03448. arXiv: 2005.03448.
- Cranmer et al. (2020) Miles Cranmer, Sam Greydanus, Stephan Hoyer, Peter Battaglia, David Spergel, and Shirley Ho. Lagrangian Neural Networks. arXiv:2003.04630 [physics, stat], March 2020. URL http://arxiv.org/abs/2003.04630. arXiv: 2003.04630.
- Greydanus et al. (2019) Sam Greydanus, Misko Dzamba, and Jason Yosinski. Hamiltonian Neural Networks. arXiv:1906.01563 [cs], September 2019. URL http://arxiv.org/abs/1906.01563. arXiv: 1906.01563.
- Harris et al. (2020) Charles R. Harris, K. Jarrod Millman, Stéfan J. van der Walt, Ralf Gommers, Pauli Virtanen, David Cournapeau, Eric Wieser, Julian Taylor, Sebastian Berg, Nathaniel J. Smith, Robert Kern, Matti Picus, Stephan Hoyer, Marten H. van Kerkwijk, Matthew Brett, Allan Haldane, Jaime Fernández del Río, Mark Wiebe, Pearu Peterson, Pierre Gérard-Marchant, Kevin Sheppard, Tyler Reddy, Warren Weckesser, Hameer Abbasi, Christoph Gohlke, and Travis E. Oliphant. Array programming with NumPy. Nature, 585(7825):357–362, September 2020. ISSN 0028-0836, 1476-4687. doi: 10.1038/s41586-020-2649-2. URL http://www.nature.com/articles/s41586-020-2649-2.
- Hunter (2007) John D. Hunter. Matplotlib: A 2D Graphics Environment. Computing in Science Engineering, 9(3):90–95, May 2007. ISSN 1558-366X. doi: 10.1109/MCSE.2007.55. Conference Name: Computing in Science Engineering.
- Loiseau et al. (2017) Jean-Christophe Loiseau, Bernd R Noack, and Steven L Brunton. Sparse reduced-order modeling: sensor-based dynamics to full-state estimation. arXiv preprint arXiv:1706.03531, 2017.
- Long et al. (2018) Zichao Long, Yiping Lu, Xianzhong Ma, and Bin Dong. Pde-net: Learning pdes from data. In International Conference on Machine Learning, pp. 3208–3216, 2018.
- Maddu et al. (2019) Suryanarayana Maddu, Bevan L. Cheeseman, Ivo F. Sbalzarini, and Christian L. Müller. Stability selection enables robust learning of partial differential equations from limited noisy data. arXiv:1907.07810 [physics], July 2019. URL http://arxiv.org/abs/1907.07810. arXiv: 1907.07810.
- Mangan et al. (2017) Niall M Mangan, J Nathan Kutz, Steven L Brunton, and Joshua L Proctor. Model selection for dynamical systems via sparse regression and information criteria. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 473(2204):20170009, 2017.
- Manohar et al. (2018) Krithika Manohar, Bingni W Brunton, J Nathan Kutz, and Steven L Brunton. Data-driven sparse sensor placement for reconstruction: Demonstrating the benefits of exploiting known patterns. IEEE Control Systems Magazine, 38(3):63–86, 2018.
- Messenger & Bortz (2020) Daniel A Messenger and David M Bortz. Weak sindy for partial differential equations. arXiv preprint arXiv:2007.02848, 2020.
- Paszke et al. (2019) Adam Paszke, Sam Gross, Francisco Massa, Adam Lerer, James Bradbury, Gregory Chanan, Trevor Killeen, Zeming Lin, Natalia Gimelshein, Luca Antiga, Alban Desmaison, Andreas Köpf, Edward Yang, Zach DeVito, Martin Raison, Alykhan Tejani, Sasank Chilamkurthy, Benoit Steiner, Lu Fang, Junjie Bai, and Soumith Chintala. PyTorch: An Imperative Style, High-Performance Deep Learning Library. arXiv:1912.01703 [cs, stat], December 2019. URL http://arxiv.org/abs/1912.01703. arXiv: 1912.01703.
- Pedregosa et al. (2011) Fabian Pedregosa, Gaël Varoquaux, Alexandre Gramfort, Vincent Michel, Bertrand Thirion, Olivier Grisel, Mathieu Blondel, Peter Prettenhofer, Ron Weiss, Vincent Dubourg, et al. Scikit-learn: Machine learning in python. the Journal of machine Learning research, 12:2825–2830, 2011.
- Perez & Granger (2007) F. Perez and B. E. Granger. IPython: A System for Interactive Scientific Computing. Computing in Science Engineering, 9(3):21–29, May 2007. ISSN 1558-366X. doi: 10.1109/MCSE.2007.53.
- Rackauckas et al. (2020) Christopher Rackauckas, Yingbo Ma, Julius Martensen, Collin Warner, Kirill Zubov, Rohit Supekar, Dominic Skinner, and Ali Ramadhan. Universal Differential Equations for Scientific Machine Learning. arXiv:2001.04385 [cs, math, q-bio, stat], January 2020. URL http://arxiv.org/abs/2001.04385. arXiv: 2001.04385.
- Raissi et al. (2017a) Maziar Raissi, Paris Perdikaris, and George Em Karniadakis. Physics Informed Deep Learning (Part I): Data-driven Solutions of Nonlinear Partial Differential Equations. arXiv:1711.10561 [cs, math, stat], November 2017a. URL http://arxiv.org/abs/1711.10561. arXiv: 1711.10561.
- Raissi et al. (2017b) Maziar Raissi, Paris Perdikaris, and George Em Karniadakis. Physics Informed Deep Learning (Part II): Data-driven Discovery of Nonlinear Partial Differential Equations. arXiv:1711.10566 [cs, math, stat], November 2017b. URL http://arxiv.org/abs/1711.10566. arXiv: 1711.10566.
- Rudy et al. (2017a) Samuel H Rudy, Steven L Brunton, Joshua L Proctor, and J Nathan Kutz. Data-driven discovery of partial differential equations. Science Advances, 3(4):e1602614, 2017a.
- Rudy et al. (2017b) Samuel H. Rudy, Steven L. Brunton, Joshua L. Proctor, and J. Nathan Kutz. Data-driven discovery of partial differential equations. Science Advances, 3(4):e1602614, April 2017b. ISSN 2375-2548. doi: 10.1126/sciadv.1602614. URL http://advances.sciencemag.org/lookup/doi/10.1126/sciadv.1602614.
- Rudy et al. (2019) Samuel H. Rudy, J. Nathan Kutz, and Steven L. Brunton. Deep learning of dynamics and signal-noise decomposition with time-stepping constraints. Journal of Computational Physics, 396:483–506, November 2019. ISSN 00219991. doi: 10.1016/j.jcp.2019.06.056. URL http://arxiv.org/abs/1808.02578. arXiv: 1808.02578.
- Sanchez-Gonzalez et al. (2018) Alvaro Sanchez-Gonzalez, Nicolas Heess, Jost Tobias Springenberg, Josh Merel, Martin Riedmiller, Raia Hadsell, and Peter Battaglia. Graph networks as learnable physics engines for inference and control. arXiv:1806.01242 [cs, stat], June 2018. URL http://arxiv.org/abs/1806.01242. arXiv: 1806.01242.
- Sanchez-Pi et al. (2020) Nayat Sanchez-Pi, Luis Marti, André Abreu, Olivier Bernard, Colomban de Vargas, Damien Eveillard, Alejandro Maass, Pablo A Marquet, Jacques Sainte-Marie, Julien Salomon, et al. Artificial intelligence, machine learning and modeling for understanding the oceans and climate change. In NeurIPS 2020 Workshop-Tackling Climate Change with Machine Learning, 2020.
- Schaeffer (2017) Hayden Schaeffer. Learning partial differential equations via data discovery and sparse optimization. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 473(2197):20160446, January 2017. ISSN 1364-5021, 1471-2946. doi: 10.1098/rspa.2016.0446. URL https://royalsocietypublishing.org/doi/10.1098/rspa.2016.0446.
- Schaeffer et al. (2018) Hayden Schaeffer, Giang Tran, and Rachel Ward. Extracting sparse high-dimensional dynamics from limited data. SIAM Journal on Applied Mathematics, 78(6):3279–3295, 2018.
- Seo & Liu (2019) Sungyong Seo and Yan Liu. Differentiable Physics-informed Graph Networks. arXiv:1902.02950 [cs, stat], February 2019. URL http://arxiv.org/abs/1902.02950. arXiv: 1902.02950.
- Vaddireddy et al. (2020) Harsha Vaddireddy, Adil Rasheed, Anne E Staples, and Omer San. Feature engineering and symbolic regression methods for detecting hidden physics from sparse sensor observation data. Physics of Fluids, 32(1):015113, 2020.
- Virtanen et al. (2020) Pauli Virtanen, Ralf Gommers, Travis E. Oliphant, Matt Haberland, Tyler Reddy, David Cournapeau, Evgeni Burovski, Pearu Peterson, Warren Weckesser, Jonathan Bright, Stéfan J. van der Walt, Matthew Brett, Joshua Wilson, K. Jarrod Millman, Nikolay Mayorov, Andrew R. J. Nelson, Eric Jones, Robert Kern, Eric Larson, C. J. Carey, İlhan Polat, Yu Feng, Eric W. Moore, Jake VanderPlas, Denis Laxalde, Josef Perktold, Robert Cimrman, Ian Henriksen, E. A. Quintero, Charles R. Harris, Anne M. Archibald, Antônio H. Ribeiro, Fabian Pedregosa, Paul van Mulbregt, and SciPy 1 0 Contributors. SciPy 1.0–Fundamental Algorithms for Scientific Computing in Python. Nature Methods, 17(3):261–272, March 2020. ISSN 1548-7091, 1548-7105. doi: 10.1038/s41592-019-0686-2. URL http://arxiv.org/abs/1907.10121. arXiv: 1907.10121.
- Wang et al. (2019) Zhi Wang, Han-Xiong Li, and Chunlin Chen. Reinforcement learning-based optimal sensor placement for spatiotemporal modeling. IEEE transactions on cybernetics, 50(6):2861–2871, 2019.
- Yuan et al. (2019) Ye Yuan, Junlin Li, Liang Li, Frank Jiang, Xiuchuan Tang, Fumin Zhang, Sheng Liu, Jorge Goncalves, Henning U. Voss, Xiuting Li, Jürgen Kurths, and Han Ding. Machine Discovery of Partial Differential Equations from Spatiotemporal Data. arXiv:1909.06730 [physics, stat], September 2019. URL http://arxiv.org/abs/1909.06730. arXiv: 1909.06730.
Appendix A Reproducibility
A.1 Hyperparameters
DeepMoD:
In this paper we use the neural network based model discovery tool DeepMoD 222github.com/PhIMaL/DeePyMoD. Every experiment uses a neural network with tanh-activation functions and 4 layers of 30 neurons with random initialization, and an Adam optimizer with default learning rate and . The sparsity scheduler has a patience of 500 epochs and a periodicity of 50 epochs Both & Kusters (2020).We use a cross validated, thresholded Lasso sparsity selection with a threshold of 0.2 and otherwise default parameters from the Sklearn implementation Pedregosa et al. (2011)
Spline interpolation:
For fitting the spline interpolation in both the Burgers as well as the Cable equation, we use a smoothing parameter of in the case of noisy data and 5th order splines.
Finite difference and SVD filter:
To construct the function library of the 2D Advection diffusion equation we use a second-order accurate central difference scheme. For the 2D advection-diffusion data, the data was denoised using by decomposing it using the SVD and (Harris et al. (2020)) selecting the 3 largest modes from the signal.
Noise on synthetic data:
We add white noise to the data with a strength relative to the standard deviation of the data, i.e. noise corresponds to .
A.2 Data preparation
Burgers equation:
Using the Cole-Hopf transform, the Burgers equation described in the main text reduces to the heat equation and can be solved exactly for a delta peak initial condition to give,
(5) |
where and , a dimensionless coordinate. The characteristic length-scale is thus the smallest on in the system; for our case study . We use a function library containing all combinations of up to third order spatial derivative and second order polynomials in , for a total of 12 terms, i.e.,
(6) |
Cable equation:
We measured the passive voltage drop across a RC-circuit coupled to a longitudinal resistance (See Fig. 3A). This voltage drop across the circuit typically serves to model the passive voltage transmission through a dendrite, and is described by the so-called cable equation,
(7) |
Here is the capacitance. the longitudinal resistance and the membrane resistance. This equation can be discretizised by an electric circuit, consisting of a serial set of longitudinal resistors, , membrane resistors, , and capacitors, . Using Ohm’s ans Kirchhoff’s law, the discretized versioan of an array of these elements read,
(8) |
We use a breadboard using structures imitating GMMs, using only standard electronics hardware (, and ). We applied a voltage profile across the electronics structure using an arbitrary wave generator (AWG) (mhinstek MHS-2300A) and used a dual channel oscilloscope (Voltcraft DSO-1062D) to measure the voltage at various positions along the circuitry. These positions along the circuitry are the the spatial dimension of the cable equation. We varied the amount of elements between 5 and 13, mimicking various spatial discretizations. At every sensor, we collected 2500 data-points. We trained the model discovery algorithm on a function library up to first order polynomials and second order derivatives.
A.3 2D Advection Diffusion
Experiment:
We consider the 2D advection-diffusion process described by,
(9) |
Here is the velocity vector describing the advection and is the diffusion coefficient. We measure a time-series of images from an electrophoresis experiment, tracking the advection-diffusion of a charged purple loading dye under the influence of a spatially uniform electric field. We capture a set of 25 images with a resolution of 120x150 pixels and show the resultant 2D density field for three separate time-frames (in arbitrary units) in Fig. 2a, by subtracting the reference image (no dye present). The dye displays a diffusive and advective motion with constant velocity , which is related to the strength of the applied electric field. We use this data-set to asses the impact of temporal as well as spatial sensor density on the model discovery task. We used a cross validated thresholded Lasso sparsity selection with a threshold of 0.05 and a function library containing all combinations of up to third order spatial derivative and second order polynomials in , for a total of 10 terms,
(10) |
Appendix B Sensitivity to the random sampling
In this Appendix we discuss the sensitivity of the deep learning based approach, DeepMoD, w.r.t. the set of random samples selected, in particular is the limit . In order to show the impact of the random set of samples drawn we perform 10 runs of DeepMoD with otherwise identical parameters (1000 samples drawn and white noise and otherwise identical parameters as discussed in Appendix A). In Fig. 4a we show the outcome for indicated that in 7 of the 10 cases the correct equation is discovered and in 3 of the 10 cases this is not the case. In Fig. 4b) we repeat this as function of and show that the larger the average distance between the samples becomes, the more pronounced the discrepancy between discovered models becomes. We have also tested the impact of the initialization of the neural network on the outcome, with identical set of samples and parameters, but this had little impact to the obtained PDE.
