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Differentiable Programming of Indexed Chemical Reaction Networks and Reaction-Diffusion Systems

Authors: Inhoo Lee, Salvador Buse, and Erik Winfree

Published in: LIPIcs, Volume 347, 31st International Conference on DNA Computing and Molecular Programming (DNA 31) (2025)

Abstract

Many molecular systems are best understood in terms of prototypical species and reactions. The central dogma and related biochemistry are rife with examples: gene i is transcribed into RNA i, which is translated into protein i; kinase n phosphorylates substrate m; protein p dimerizes with protein q. Engineered nucleic acid systems also often have this form: oligonucleotide i hybridizes to complementary oligonucleotide j; signal strand n displaces the output of seesaw gate m; hairpin p triggers the opening of target q. When there are many variants of a small number of prototypes, it can be conceptually cleaner and computationally more efficient to represent the full system in terms of indexed species (e.g. for dimerization, M_p, D_pq) and indexed reactions (M_p + M_q → D_pq). Here, we formalize the Indexed Chemical Reaction Network (ICRN) model and describe a Python software package designed to simulate such systems in the well-mixed and reaction-diffusion settings, using a differentiable programming framework originally developed for large-scale neural network models, taking advantage of GPU acceleration when available. Notably, this framework makes it straightforward to train the models’ initial conditions and rate constants to optimize a target behavior, such as matching experimental data, performing a computation, or exhibiting spatial pattern formation. The natural map of indexed chemical reaction networks onto neural network formalisms provides a tangible yet general perspective for translating concepts and techniques from the theory and practice of neural computation into the design of biomolecular systems.

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Inhoo Lee, Salvador Buse, and Erik Winfree. Differentiable Programming of Indexed Chemical Reaction Networks and Reaction-Diffusion Systems. In 31st International Conference on DNA Computing and Molecular Programming (DNA 31). Leibniz International Proceedings in Informatics (LIPIcs), Volume 347, pp. 4:1-4:23, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2025)

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@InProceedings{lee_et_al:LIPIcs.DNA.31.4,
  author =	{Lee, Inhoo and Buse, Salvador and Winfree, Erik},
  title =	{{Differentiable Programming of Indexed Chemical Reaction Networks and Reaction-Diffusion Systems}},
  booktitle =	{31st International Conference on DNA Computing and Molecular Programming (DNA 31)},
  pages =	{4:1--4:23},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-399-7},
  ISSN =	{1868-8969},
  year =	{2025},
  volume =	{347},
  editor =	{Schaeffer, Josie and Zhang, Fei},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.DNA.31.4},
  URN =		{urn:nbn:de:0030-drops-238534},
  doi =		{10.4230/LIPIcs.DNA.31.4},
  annote =	{Keywords: Differentiable Programming, Chemical Reaction Networks, Reaction-Diffusion Systems}
}

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DOI: 10.4230/LIPIcs.DNA.30.5

Learning and Inference in a Lattice Model of Multicomponent Condensates

Authors: Cameron Chalk, Salvador Buse, Krishna Shrinivas, Arvind Murugan, and Erik Winfree

Published in: LIPIcs, Volume 314, 30th International Conference on DNA Computing and Molecular Programming (DNA 30) (2024)

Abstract

Life is chemical intelligence. What is the source of intelligent behavior in molecular systems? Here we illustrate how, in contrast to the common belief that energy use in non-equilibrium reactions is essential, the detailed balance equilibrium properties of multicomponent liquid interactions are sufficient for sophisticated information processing. Our approach derives from the classical Boltzmann machine model for probabilistic neural networks, inheriting key principles such as representing probability distributions via quadratic energy functions, clamping input variables to infer conditional probability distributions, accommodating omnidirectional computation, and learning energy parameters via a wake phase / sleep phase algorithm that performs gradient descent on the relative entropy with respect to the target distribution. While the cubic lattice model of multicomponent liquids is standard, the behaviors exhibited by the trained molecules capture both previously-observed phenomena such as core-shell condensate architectures as well as novel phenomena such as an analog of Hopfield associative memories that perform recall by contact with a patterned surface. Our final example demonstrates equilibrium classification of MNIST digits. Experimental implementation using DNA nanostar liquids is conceptually straightforward.

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Cameron Chalk, Salvador Buse, Krishna Shrinivas, Arvind Murugan, and Erik Winfree. Learning and Inference in a Lattice Model of Multicomponent Condensates. In 30th International Conference on DNA Computing and Molecular Programming (DNA 30). Leibniz International Proceedings in Informatics (LIPIcs), Volume 314, pp. 5:1-5:24, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2024)

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@InProceedings{chalk_et_al:LIPIcs.DNA.30.5,
  author =	{Chalk, Cameron and Buse, Salvador and Shrinivas, Krishna and Murugan, Arvind and Winfree, Erik},
  title =	{{Learning and Inference in a Lattice Model of Multicomponent Condensates}},
  booktitle =	{30th International Conference on DNA Computing and Molecular Programming (DNA 30)},
  pages =	{5:1--5:24},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-344-7},
  ISSN =	{1868-8969},
  year =	{2024},
  volume =	{314},
  editor =	{Seki, Shinnosuke and Stewart, Jaimie Marie},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.DNA.30.5},
  URN =		{urn:nbn:de:0030-drops-209330},
  doi =		{10.4230/LIPIcs.DNA.30.5},
  annote =	{Keywords: multicomponent liquid, Boltzmann machine, phase separation}
}

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Documents authored by Buse, Salvador

Differentiable Programming of Indexed Chemical Reaction Networks and Reaction-Diffusion Systems

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Learning and Inference in a Lattice Model of Multicomponent Condensates

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