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We propose a new algorithm for the design of topologically optimized lightweight structures, under a minimum compliance requirement. The new process enhances a standard level set formulation in terms of computational efficiency, thanks to…
Spontaneous structural rearrangements play a central role in the organization and function of complex biomolecular systems. In principle, physics-based computer simulations like Molecular Dynamics (MD) enable us to investigate these…
The electrical network reconfiguration problem aims to minimize losses in a distribution system by adjusting switches while ensuring radial topology. The growing use of renewable energy and the complexity of managing modern power grids make…
Using the Dirac-Frenkel variational principle, a time-dependent description of the dynamics of a two-level system coupled to a bosonic bath is formulated. The method is applied to the case of a gas of cold atoms adsorbing to an elastic…
We present a genetic algorithm (GA) for structural search that combines the speed of structure exploration by classical potentials with the accuracy of density functional theory (DFT) calculations in an adaptive and iterative way. This…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
We describe a dynamic programming algorithm for predicting optimal RNA secondary structure, including pseudoknots. The algorithm has a worst case complexity of ${\cal O}(N^6)$ in time and ${\cal O}(N^4)$ in storage. The description of the…
This paper interprets the stabilized finite element method via residual minimization as a variational multiscale method. We approximate the solution to the partial differential equations using two discrete spaces that we build on a…
A new approach is presented to obtain candidate structures from atomic pair distribution function (PDF) data in a highly automated way. It fetches, from web-based structural databases, all the structures meeting the experimenter's search…
Tackling molecular optimization problems using conventional computational methods is challenging, because the determination of the optimized configuration is known to be an NP-hard problem. Recently, there has been increasing interest in…
Micro-structured materials consisting of an array of microstructures are engineered to provide the specific material properties. This present work investigates the design of cellular materials under the framework of level set, so as to…
The functionality of catalysts, enzymes, and supramolecular assemblies emerges not from individual molecules alone, but from the subtle interplay between multiple components arranged in complex systems. Designing such systems is a grand…
The method and the advantages of an evolutionary computing based approach using a steady state genetic algorithm (GA) for the parameterization of interatomic potentials for metal oxides within the shell model framework are developed and…
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…
We present a hierarchical optimization architecture for large-scale power networks that overcomes limitations of fully centralized and fully decentralized architectures. The architecture leverages principles of multigrid computing schemes,…
The focus of this paper is on topology optimization of continuum structures subject to thermally induced buckling. Popular strategies for solving such problems include Solid Isotropic Material with Penalization (SIMP) and Rational…
With full knowledge of a material's atomistic structure, it is possible to predict any macroscopic property of interest. In practice, this is hindered by limitations of the chosen characterisation techniques. For example, electron…
This study presents a generative optimization framework based on a guided denoising diffusion probabilistic model (DDPM) that leverages surrogate gradients to generate heat sink designs minimizing pressure drop while maintaining surface…
The process of structural relaxation in disordered solids subjected to repeated tension-compression loading is studied using molecular dynamics simulations. The binary glass is prepared by rapid cooling well below the glass transition…
Many important challenges in science and technology can be cast as optimization problems. When viewed in a statistical physics framework, these can be tackled by simulated annealing, where a gradual cooling procedure helps search for…