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 phase separation


Unified machine-learning framework for property prediction and time-evolution simulation of strained alloy microstructure

Fantasia, Andrea, Lanzoni, Daniele, Di Eugenio, Niccolò, Monteleone, Angelo, Bergamaschini, Roberto, Montalenti, Francesco

arXiv.org Artificial Intelligence

We introduce a unified machine-learning framework designed to conveniently tackle the temporal evolution of alloy microstructures under the influence of an elastic field. This approach allows for the simultaneous extraction of elastic parameters from a short trajectory and for the prediction of further microstructure evolution under their influence. This is demonstrated by focusing on spinodal decomposition in the presence of a lattice mismatch eta, and by carrying out an extensive comparison between the ground-truth evolution supplied by phase field simulations and the predictions of suitable convolutional recurrent neural network architectures. The two tasks may then be performed subsequently into a cascade framework. Under a wide spectrum of misfit conditions, the here-presented cascade model accurately predicts eta and the full corresponding microstructure evolution, also when approaching critical conditions for spinodal decomposition. Scalability to larger computational domain sizes and mild extrapolation errors in time (for time sequences five times longer than the sampled ones during training) are demonstrated. The proposed framework is general and can be applied beyond the specific, prototypical system considered here as an example. Intriguingly, experimental videos could be used to infer unknown external parameters, prior to simulating further temporal evolution.


Hamiltonian bridge: A physics-driven generative framework for targeted pattern control

Krishnan, Vishaal, Sinha, Sumit, Mahadevan, L.

arXiv.org Artificial Intelligence

Patterns arise spontaneously in a range of systems spanning the sciences, and their study typically focuses on mechanisms to understand their evolution in space-time. Increasingly, there has been a transition towards controlling these patterns in various functional settings, with implications for engineering. Here, we combine our knowledge of a general class of dynamical laws for pattern formation in non-equilibrium systems, and the power of stochastic optimal control approaches to present a framework that allows us to control patterns at multiple scales, which we dub the "Hamiltonian bridge". We use a mapping between stochastic many-body Lagrangian physics and deterministic Eulerian pattern forming PDEs to leverage our recent approach utilizing the Feynman-Kac-based adjoint path integral formulation for the control of interacting particles and generalize this to the active control of patterning fields. We demonstrate the applicability of our computational framework via numerical experiments on the control of phase separation with and without a conserved order parameter, self-assembly of fluid droplets, coupled reaction-diffusion equations and finally a phenomenological model for spatio-temporal tissue differentiation. We interpret our numerical experiments in terms of a theoretical understanding of how the underlying physics shapes the geometry of the pattern manifold, altering the transport paths of patterns and the nature of pattern interpolation. We finally conclude by showing how optimal control can be utilized to generate complex patterns via an iterative control protocol over pattern forming pdes which can be casted as gradient flows. All together, our study shows how we can systematically build in physical priors into a generative framework for pattern control in non-equilibrium systems across multiple length and time scales.


Density and Affinity Dependent Social Segregation and Arbitrage Equilibrium in a Multi-class Schelling Game

Venkatasubramanian, Venkat, Shi, Jessica, Goldman, Leo, M., Arun Sankar E., Sivaram, Abhishek

arXiv.org Artificial Intelligence

Contrary to the widely believed hypothesis that larger, denser cities promote socioeconomic mixing, a recent study (Nilforoshan et al. 2023) reports the opposite behavior, i.e. more segregation. Here, we present a game-theoretic model that predicts such a density-dependent segregation outcome in both one- and two-class systems. The model provides key insights into the analytical conditions that lead to such behavior. Furthermore, the arbitrage equilibrium outcome implies the equality of effective utilities among all agents. This could be interpreted as all agents being equally "happy" in their respective environments in our ideal society. We believe that our model contributes towards a deeper mathematical understanding of social dynamics and behavior, which is important as we strive to develop more harmonious societies.

  Genre: Research Report (0.84)
  Industry: Banking & Finance > Trading (0.71)

Deep learning probability flows and entropy production rates in active matter

Boffi, Nicholas M., Vanden-Eijnden, Eric

arXiv.org Artificial Intelligence

Active matter systems, from self-propelled colloids to motile bacteria, are characterized by the conversion of free energy into useful work at the microscopic scale. These systems generically involve physics beyond the reach of equilibrium statistical mechanics, and a persistent challenge has been to understand the nature of their nonequilibrium states. The entropy production rate and the magnitude of the steady-state probability current provide quantitative ways to do so by measuring the breakdown of time-reversal symmetry and the strength of nonequilibrium transport of measure. Yet, their efficient computation has remained elusive, as they depend on the system's unknown and high-dimensional probability density. Here, building upon recent advances in generative modeling, we develop a deep learning framework that estimates the score of this density. We show that the score, together with the microscopic equations of motion, gives direct access to the entropy production rate, the probability current, and their decomposition into local contributions from individual particles, spatial regions, and degrees of freedom. To represent the score, we introduce a novel, spatially-local transformer-based network architecture that learns high-order interactions between particles while respecting their underlying permutation symmetry. We demonstrate the broad utility and scalability of the method by applying it to several high-dimensional systems of interacting active particles undergoing motility-induced phase separation (MIPS). We show that a single instance of our network trained on a system of 4096 particles at one packing fraction can generalize to other regions of the phase diagram, including systems with as many as 32768 particles. We use this observation to quantify the spatial structure of the departure from equilibrium in MIPS as a function of the number of particles and the packing fraction.


Anomalous phase separation dynamics in a correlated electron system: machine-learning enabled large-scale kinetic Monte Carlo simulations

Zhang, Sheng, Zhang, Puhan, Chern, Gia-Wei

arXiv.org Artificial Intelligence

Phase separation plays a central role in the emergence of novel functionalities of correlated electron materials. The structure of the mixed-phase states depends strongly on the nonequilibrium phase-separation dynamics, which has so far yet to be systematically investigated, especially on the theoretical side. With the aid of modern machine learning methods, we demonstrate the first-ever large-scale kinetic Monte Carlo simulations of the phase separation process for the Falicov-Kimball model, which is one of the canonical strongly correlated electron systems. We uncover an unusual phase-separation scenario where domain coarsening occurs simultaneously at two different scales: the growth of checkerboard clusters at smaller length scales and the expansion of super-clusters, which are aggregates of the checkerboard clusters of the same sign, at a larger scale. We show that the emergence of super-clusters is due to a hidden dynamical breaking of the sublattice symmetry. Arrested growth of the checkerboard patterns and of the super-clusters is shown to result from a correlation-induced self-trapping mechanism. Glassy behaviors similar to the one reported in this work could be generic for other correlated electron systems.