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The widespread integration of deep neural networks in developing data-driven surrogate models for high-fidelity simulations of complex physical systems highlights the critical necessity for robust uncertainty quantification techniques and…
It has been shown that cooperative coevolution (CC) can effectively deal with large scale optimization problems (LSOPs) through a divide-and-conquer strategy. However, its performance is severely restricted by the current…
The development of novel pharmaceuticals represents a significant challenge in modern science, with substantial costs and time investments. Deep generative models have emerged as promising tools for accelerating drug discovery by…
Astrochemical models are important tools to interpret observations of molecular and atomic species in different environments. However, these models are time-consuming, precluding a thorough exploration of the parameter space, leading to…
In astrophysics, solving complex chemical reaction networks is essential but computationally demanding due to the high dimensionality and stiffness of the ODE systems. Traditional approaches for reducing computational load are often…
Thermochemistry, ray-tracing radiation, and radiation-matter interactions are important processes which are computationally difficult to model in astrophysical simulations, addressed by introducing novel algorithms optimized for…
This paper presents a methodological framework for training, self-optimising, and self-organising surrogate models to approximate and speed up multiobjective optimisation of technical systems based on multiphysics simulations. At the hand…
Simulation models are widely used in practice to facilitate decision-making in a complex, dynamic and stochastic environment. But they are computationally expensive to execute and optimize, due to lack of analytical tractability. Simulation…
Alternative formulations for the optimization of chemical process flowsheets are presented that leverage surrogate models and implicit functions to replace and remove, respectively, the algebraic equations that describe a…
Addressing real-world optimization challenges requires not only advanced metaheuristics but also continuous refinement of their internal mechanisms. This paper explores the integration of machine learning in the form of neural surrogate…
A surrogate-based topology optimisation algorithm for linear elastic structures under parametric loads and boundary conditions is proposed. Instead of learning the parametric solution of the state (and adjoint) problems or the optimisation…
We applied Bayesian Optimal Experimental Design (OED) in the estimation of parameters involved in the Equilibrium Dispersive Model for chromatography with two components with the Langmuir adsorption isotherm. The coefficients estimated were…
Estimating rate coefficients from complex chemical reactions is essential for advancing detailed chemistry. However, the stiffness inherent in real-world atmospheric chemistry systems poses severe challenges, leading to training instability…
Predicting nutrient transport and salinity distribution is crucial for mitigating climate-related threats to agromaritime systems. Traditional PDE-based models can capture the physics of nutrient dispersion, salinity and water quality.…
This work introduces Neural Chronos Ordinary Differential Equations (Neural CODE), a deep neural network architecture that fits a continuous-time ODE dynamics for predicting the chronology of a system both forward and backward in time. To…
Deep-learning-based surrogate models show great promise for use in geological carbon storage operations. In this work we target an important application - the history matching of storage systems characterized by a high degree of (prior)…
Many real-world systems are modelled using complex ordinary differential equations (ODEs). However, the dimensionality of these systems can make them challenging to analyze. Dimensionality reduction techniques like Proper Orthogonal…
Reliability-based design optimization (RBDO) is an active field of research with an ever increasing number of contributions. Numerous methods have been proposed for the solution of RBDO, a complex problem that combines optimization and…
We propose an optimization algorithm to improve the design and performance of quantum communication networks. When physical architectures become too complex for analytical methods, numerical simulation becomes essential to study quantum…
We address the challenge of constructing noise-robust surrogate models for quantities of interest (QoIs) arising from parametric partial differential equations (PDEs), using multi-fidelity collocation techniques; specifically, the…