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PAC Learning with Bandit Feedback: Sharp Sample Complexity in the Realizable Setting Algorithms with Polynomially-Improved Approximation Factors for the $2 \rightarrow q$ Norm, and Applications A computational phase transition for learning-to-sample from Ising models Covering vertices by sequential stars Fermi-Dirac machines as quantizations of neurons A Comprehensive Evaluation of Vertex Elimination Algorithms for Algorithmic Differentiation A Tight Bound on Localization of Electrical Flows Optimal Dimension-Free Sampling for Regularized Classification Reducing the Randomness in Partition Oracles for Bounded Degree Minor-Free Graphs Beyond the Half-Approximation: Fair and Efficient Online Class Matching Efficient Uniform Sampling of Surjections via their Profiles Tractable Maximization of Budgeted Phylogenetic Diversity on Networks Utilizing Node Scanwidth Fairness in Aggregation: Optimal Top-$k$ and Improved Full Ranking Learning-Augmented Online Scheduling with Parsimonious Preemption Entropy Equivalence Testing Lumberjack: Better Differentially Private Random Forests through Heavy Hitter Detection in Trees The Secretary Problem with a Stochastic Precursor Polynomial-Time Robust Multiclass Linear Classification under Gaussian Marginals Efficient Banzhaf-Based Data Valuation for $k$-Nearest Neighbors Classification Block-Sphere Vector Quantization An Approximation Algorithm for Graph Label Selection Iterative Chow Filtering for Learning with Distribution Shift Complexity of Non-Log-Concave Sampling in Fisher Information Stochastic Matching via Local Sparsification Finite Sample Bounds for Learning with Score Matching What is Learnable in Valiant's Theory of the Learnable? Provable Quantization with Randomized Hadamard Transform Min-Max Optimization Requires Exponentially Many Queries Fast and Compact Graph Cuts for the Boykov-Kolmogorov Algorithm A proximal gradient algorithm for composite log-concave sampling
ppsim: A software package for efficiently simulating and ...
David Doty, Eric Severson · 2021-05-11 · via cs.DS updates on arXiv.org

We introduce ppsim, a software package for efficiently simulating population protocols, a widely-studied subclass of chemical reaction networks (CRNs) in which all reactions have two reactants and two products. Each step in the dynamics involves picking a uniform random pair from a population of $n$ molecules to collide and have a (potentially null) reaction. In a recent breakthrough, Berenbrink, Hammer, Kaaser, Meyer, Penschuck, and Tran [ESA 2020] discovered a population protocol simulation algorithm quadratically faster than the naive algorithm, simulating $Θ(\sqrt{n})$ reactions in *constant* time (independently of $n$, though the time scales with the number of species), while preserving the *exact* stochastic dynamics. ppsim implements this algorithm, with a tightly optimized Cython implementation that can exactly simulate hundreds of billions of reactions in seconds. It dynamically switches to the CRN Gillespie algorithm for efficiency gains when the number of applicable reactions in a configuration becomes small. As a Python library, ppsim also includes many useful tools for data visualization in Jupyter notebooks, allowing robust visualization of time dynamics such as histogram plots at time snapshots and averaging repeated trials. Finally, we give a framework that takes any CRN with only bimolecular (2 reactant, 2 product) or unimolecular (1 reactant, 1 product) reactions, with arbitrary rate constants, and compiles it into a continuous-time population protocol. This lets ppsim exactly sample from the chemical master equation (unlike approximate heuristics such as tau-leaping or LNA), while achieving asymptotic gains in running time. In linked Jupyter notebooks, we demonstrate the efficacy of the tool on some protocols of interest in molecular programming, including the approximate majority CRN and CRN models of DNA strand displacement reactions.