Towards Learning Stochastic Population Models by Gradient Descent (2404.07049v2)
Abstract: Increasing effort is put into the development of methods for learning mechanistic models from data. This task entails not only the accurate estimation of parameters but also a suitable model structure. Recent work on the discovery of dynamical systems formulates this problem as a linear equation system. Here, we explore several simulation-based optimization approaches, which allow much greater freedom in the objective formulation and weaker conditions on the available data. We show that even for relatively small stochastic population models, simultaneous estimation of parameters and structure poses major challenges for optimization procedures. Particularly, we investigate the application of the local stochastic gradient descent method, commonly used for training machine learning models. We demonstrate accurate estimation of models but find that enforcing the inference of parsimonious, interpretable models drastically increases the difficulty. We give an outlook on how this challenge can be overcome.
- Philipp Andelfinger “Towards Differentiable Agent-Based Simulation” In ACM Trans. Model. Comput. Simul. 32.4 New York, NY, USA: Association for Computing Machinery, 2023 DOI: 10.1145/3565810
- “Automatic Differentiation of Programs with Discrete Randomness” In Advances in Neural Information Processing Systems 35 Curran Associates, Inc., 2022, pp. 10435–10447 URL: https://proceedings.neurips.cc/paper%5C_files/paper/2022/file/43d8e5fc816c692f342493331d5e98fc-Paper-Conference.pdf
- “Evolutionary sparse data-driven discovery of multibody system dynamics” In Multibody System Dynamics 58 Springer ScienceBusiness Media LLC, 2023, pp. 197–226 DOI: 10.1007/s11044-023-09901-z
- Steven L. Brunton, Joshua L. Proctor and J.Nathan Kutz “Discovering governing equations from data by sparse identification of nonlinear dynamical systems” In Proceedings of the National Academy of Sciences 113 Proceedings of the National Academy of Sciences, 2016, pp. 3932–3937 DOI: 10.1073/pnas.1517384113
- Pamela M. Burrage, Hasitha N. Weerasinghe and Kevin Burrage “Using a library of chemical reactions to fit systems of ordinary differential equations to agent-based models: a machine learning approach” In Numerical Algorithms Springer ScienceBusiness Media LLC, 2024 DOI: 10.1007/s11075-023-01737-0
- “Differentiable Agent-based Epidemiology”, 2023 arXiv:2207.09714 [cs.LG]
- “Identifiability of chemical reaction networks” In Journal of Mathematical Chemistry 44.1 Springer, 2008, pp. 244–259 DOI: 10.1007/s10910-007-9307-x
- Bryan C. Daniels and Ilya Nemenman “Automated adaptive inference of phenomenological dynamical models” In Nature Communications 6 Springer ScienceBusiness Media LLC, 2015 DOI: 10.1038/ncomms9133
- Daniel T Gillespie “A general method for numerically simulating the stochastic time evolution of coupled chemical reactions” In Journal of Computational Physics 22 Elsevier BV, 1976, pp. 403–434 DOI: 10.1016/0021-9991(76)90041-3
- “The Fine-Grained Hardness of Sparse Linear Regression”, 2022 arXiv:2106.03131 [cs.LG]
- Sayuri K Hahl and Andreas Kremling “A comparison of deterministic and stochastic modeling approaches for biochemical reaction systems: on fixed points, means, and modes” In Frontiers in genetics 7 Frontiers Media SA, 2016, pp. 157 DOI: 10.3389/fgene.2016.00157
- “Identification of dynamic mass-action biochemical reaction networks using sparse Bayesian methods” In PLOS Computational Biology 18.1 Public Library of Science, 2022, pp. 1–21 DOI: 10.1371/journal.pcbi.1009830
- “SBML Level 3: an extensible format for the exchange and reuse of biological models” In Molecular systems biology 16.8, 2020, pp. e9110 DOI: https://doi.org/10.15252/msb.20199110
- Diederik P. Kingma and Jimmy Ba “Adam: A Method for Stochastic Optimization”, 2014 arXiv:1412.6980v9 [cs.LG]
- Anna Klimovskaia, Stefan Ganscha and Manfred Claassen “Sparse Regression Based Structure Learning of Stochastic Reaction Networks from Single Cell Snapshot Time Series” In PLOS Computational Biology 12 Public Library of Science (PLoS), 2016, pp. e1005234 DOI: 10.1371/journal.pcbi.1005234
- “Reverse Engineering of Metabolic Pathways From Observed Data Using Genetic Programming” In Biocomputing 2001, pp. 434–445 DOI: 10.1142/9789814447362˙0043
- Justin N. Kreikemeyer and Philipp Andelfinger “Smoothing Methods for Automatic Differentiation Across Conditional Branches” In IEEE Access 11 Institute of ElectricalElectronics Engineers (IEEE), 2023, pp. 143190–143211 DOI: 10.1109/access.2023.3342136
- Thomas G Kurtz “The relationship between stochastic and deterministic models for chemical reactions” In The Journal of Chemical Physics 57.7 American Institute of Physics, 1972, pp. 2976–2978 DOI: 10.1063/1.1678692
- Matt J. Kusner, Brooks Paige and José Miguel Hernández-Lobato “Grammar Variational Autoencoder” In Proceedings of the 34th International Conference on Machine Learning 70, Proceedings of Machine Learning Research PMLR, 2017, pp. 1945–1954 URL: https://proceedings.mlr.press/v70/kusner17a.html
- “Data-driven meets theory-driven research in the era of big data: Opportunities and challenges for information systems research” In Journal of the Association for Information Systems 19.12, 2018, pp. 1 DOI: 10.17705/1jais.00526
- Charles C. Margossian “A review of automatic differentiation and its efficient implementation” In WIREs Data Mining and Knowledge Discovery 9 Wiley, 2019 DOI: 10.1002/widm.1305
- “Reactmine: a statistical search algorithm for inferring chemical reactions from time series data”, 2023 arXiv:2209.03185 [q-bio.QM]
- Harley H McAdams and Adam Arkin “It’s a noisy business! Genetic regulation at the nanomolar scale” In Trends in Genetics 15 Elsevier BV, 1999, pp. 65–69 DOI: 10.1016/s0168-9525(98)01659-x
- “Random Gradient-Free Minimization of Convex Functions” In Foundations of Computational Mathematics 17 Springer ScienceBusiness Media LLC, 2017, pp. 527–566 DOI: 10.1007/s10208-015-9296-2
- “Reverse engineering of kinetic reaction networks by means of Cartesian Genetic Programming and Particle Swarm Optimization” In 2013 IEEE Congress on Evolutionary Computation (CEC) IEEE, 2013 DOI: 10.1109/cec.2013.6557752
- “Shaping and Dilating the Fitness Landscape for Parameter Estimation in Stochastic Biochemical Models” In Applied Sciences 12 MDPI AG, 2022, pp. 6671 DOI: 10.3390/app12136671
- Frank Noé, Gianni De Fabritiis and Cecilia Clementi “Machine learning for protein folding and dynamics” In Current opinion in structural biology 60 Elsevier, 2020, pp. 77–84 DOI: 10.1016/j.sbi.2019.12.005
- Kaan Öcal, Ramon Grima and Guido Sanguinetti “Parameter estimation for biochemical reaction networks using Wasserstein distances” In Journal of Physics A: Mathematical and Theoretical 53 IOP Publishing, 2020, pp. 034002 DOI: 10.1088/1751-8121/ab5877
- B.T. Polyak “Introduction to Optimization” New York: Optimization Software, 1987
- “Discreteness-induced concentration inversion in mesoscopic chemical systems” In Nature Communications 3 Springer ScienceBusiness Media LLC, 2012 DOI: 10.1038/ncomms1775
- Wen Jun Tan, Moon Gi Seok and Wentong Cai “Automatic Model Generation and Data Assimilation Framework for Cyber-Physical Production Systems” In Proceedings of the 2023 ACM SIGSIM Conference on Principles of Advanced Discrete Simulation, SIGSIM-PADS ’23 Orlando, FL, USA: Association for Computing Machinery, 2023, pp. 73–83 DOI: 10.1145/3573900.3591112
- “Parameter inference for discretely observed stochastic kinetic models using stochastic gradient descent” In BMC systems biology 4.1 BioMed Central, 2010, pp. 1–16 DOI: 10.1186/1752-0509-4-99
- Yibo Yang, Mohamed Aziz Bhouri and Paris Perdikaris “Bayesian differential programming for robust systems identification under uncertainty” In Proceedings of the Royal Society A 476.2243 The Royal Society Publishing, 2020, pp. 20200290 DOI: https://doi.org/10.1098/rspa.2020.0290