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Simulation Intelligence: Towards a New Generation of Scientific Methods

The original "Seven Motifs" set forth a roadmap of essential methods for the field of scientific computing, where a motif is an algorithmic method that captures a pattern of computation and data movement. We present the "Nine Motifs of Simulation Intelligence", a roadmap for the development and integration of the essential algorithms necessary for a merger of scientific computing, scientific simulation, and artificial intelligence. We call this merger simulation intelligence (SI), for short. We argue the motifs of simulation intelligence are interconnected and interdependent, much like the components within the layers of an operating system. Using this metaphor, we explore the nature of each layer of the simulation intelligence operating system stack (SI-stack) and the motifs therein: (1) Multi-physics and multi-scale modeling; (2) Surrogate modeling and emulation; (3) Simulation-based inference; (4) Causal modeling and inference; (5) Agent-based modeling; (6) Probabilistic programming; (7) Differentiable programming; (8) Open-ended optimization; (9) Machine programming. We believe coordinated efforts between motifs offers immense opportunity to accelerate scientific discovery, from solving inverse problems in synthetic biology and climate science, to directing nuclear energy experiments and predicting emergent behavior in socioeconomic settings. We elaborate on each layer of the SI-stack, detailing the state-of-art methods, presenting examples to highlight challenges and opportunities, and advocating for specific ways to advance the motifs and the synergies from their combinations. Advancing and integrating these technologies can enable a robust and efficient hypothesis-simulation-analysis type of scientific method, which we introduce with several use-cases for human-machine teaming and automated science.

Ranking Edges by their Impact on the Spectral Complexity of Information Diffusion over Networks

Despite the numerous ways now available to quantify which parts or subsystems of a network are most important, there remains a lack of centrality measures that are related to the complexity of information flows and are derived directly from entropy measures. Here, we introduce a ranking of edges based on how each edge's removal would change a system's von Neumann entropy (VNE), which is a spectral-entropy measure that has been adapted from quantum information theory to quantify the complexity of information dynamics over networks. We show that a direct calculation of such rankings is computationally inefficient (or unfeasible) for large networks: e.g.\ the scaling is $\mathcal{O}(N^3)$ per edge for networks with $N$ nodes. To overcome this limitation, we employ spectral perturbation theory to estimate VNE perturbations and derive an approximate edge-ranking algorithm that is accurate and fast to compute, scaling as $\mathcal{O}(N)$ per edge. Focusing on a form of VNE that is associated with a transport operator $e^{-β{ L}}$, where ${ L}$ is a graph Laplacian matrix and $β>0$ is a diffusion timescale parameter, we apply this approach to diverse applications including a network encoding polarized voting patterns of the 117th U.S. Senate, a multimodal transportation system including roads and metro lines in London, and a multiplex brain network encoding correlated human brain activity. Our experiments highlight situations where the edges that are considered to be most important for information diffusion complexity can dramatically change as one considers short, intermediate and long timescales $β$ for diffusion.

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