Concept
Fitness function
Publications associées (84)
Enriching the Computational Toolbox for Organocatalysis
Organocatalysis has evolved significantly over the last decades, becoming a pillar of synthetic chemistry, but traditional theoretical approaches based on quantum mechanical computations to investigate reaction mechanisms and provide rationalizations of ca ...
EPFL2023A combined genetic algorithm and active learning approach to build and test surrogate models in Process Systems Engineering
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In Process Systems Engineering, computationally-demanding models are frequent and plentiful. Handling such complexity in an optimization framework in a fast and reliable way is essential, not only for generating meaningful solutions but also for providing ...
Oxford2023Learning to make mixed-integer robot motion planning easy
Robot motion planning involves finding a feasible path for a robot to follow while satisfying a set of constraints and optimizing an objective function. This problem is critical for enabling robots to navigate and perform tasks in realworld environments. H ...
2023Genetic Optimization of Homogeneous Catalysts
Rubén Laplaza Solanas, Simone Gallarati
We present the NaviCatGA package, a versatile genetic algorithm capable of optimizing molecular catalyst structures using well-suited fitness functions to achieve a set of targeted properties. The flexibility and generality of this tool are validated and d ...
2022Exploration of static equilibrium representations; policies and genetic algorithms
Corentin Jean Dominique Fivet, Ioannis Mirtsopoulos
Design exploration consists in browsing the design space and through the incremental generation of diverse design candidates increases creativity and diversity. When integrated into the early stages of the structural design process, the task is expected to ...
CRC Press2022Policy-based Exploration of Equilibrium Representations (PEER): A topology grammar for generative conceptual structural design
Design exploration is a creative process that consists of the incremental generation of design candidates. Supported by digital means or not, the process handles the ill-structured nature of design and allows creativity to flourish through diversity of des ...
EPFL2022