Related papers: Molecular Dynamics Force Field Genetic Optimizatio…
This paper proposes a novel meta-learning based hyper-parameter optimization framework for wireless network traffic prediction (NTP) models. The primary objective is to accumulate and leverage the acquired hyper-parameter optimization…
Molecular dynamics (MD) simulations give access to equilibrium structures and dynamic properties given an ergodic sampling and an accurate force-field. The force-field parameters are calibrated to reproduce properties measured by…
Many materials properties depend on higher-order derivatives of the potential energy surface, yet machine learned interatomic potentials (MLIPs) trained with a standard loss on energy, force, and stress errors can exhibit error in…
Machine learning interatomic potentials (MLIPs) achieve excellent accuracy when trained on large Density Functional Theory (DFT) data. To be useful in practice, they must often be adapted to target chemistries using small and expensive…
Machine-learned interatomic potentials (MLIPs) are becoming an essential tool in materials modeling. However, optimizing the generation of training data used to parameterize the MLIPs remains a significant challenge. This is because MLIPs…
Proton therapy is a modality in fast development. Characterized by a maximum dose deposition at the end of the proton trajectory followed by a sharp fall-off, proton beams can deliver a highly conformal dose to the tumor while sparing…
We investigate multi-physical topology optimization for microfluidic mixers employing the phase-field model. The optimization problem is formulated using a modified Ginzburg-Landau free energy functional. To eliminate fluid blockage in…
We adapt the time-evolving block decimation (TEBD) algorithm, originally devised to simulate the dynamics of 1D quantum systems, to simulate the time-evolution of non-equilibrium stochastic systems. We describe this method in detail; a…
Reducing the fuel consumption within a power network is crucial to enhance the overall system efficiency and minimize operating costs. Fuel consumption minimization can be achieved through different optimization techniques where the output…
The field development optimization (FDO) problem represents a challenging mixed-integer nonlinear programming (MINLP) problem in which we seek to obtain the number of wells, their type, location, and drilling sequence that maximizes an…
Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and molecular potential, to overcome the computational bottleneck of molecular dynamics simulation. Integrating both atomic force and energy in…
We propose Alternating Phase-Field Fourier Neural Networks (APF-FNNs) as a unified and physics-based framework for topology optimization. The approach decouples the design problem by representing the state, adjoint, and topology fields with…
This article presents new hexagonal and pentagonal PEM fuel cell models. The models have been optimized after achieving improved cell performance. The input parameters of the multi-objective optimization algorithm were pressure and…
This paper presents an application of Genetic Algorithm (GA) metaheuristics to optimise the design of two-spool turbofan engines based on exergy and energy theories. The GA is used to seek the optimal values of eight parameters that define…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
Optimal Power Flow (OPF) is a core optimization problem in power system operation and planning, aiming to minimize generation costs while satisfying physical constraints such as power flow equations, generator limits, and voltage limits.…
Metalearning of deep neural network (DNN) architectures and hyperparameters has become an increasingly important area of research. Loss functions are a type of metaknowledge that is crucial to effective training of DNNs, however, their…
This paper studies optimal motion planning subject to motion and environment uncertainties. By modeling the system as a probabilistic labeled Markov decision process (PL-MDP), the control objective is to synthesize a finite-memory policy,…
This work studies the theoretical rules of feature selection in linear discriminant analysis (LDA), and a new feature selection method is proposed for sparse linear discriminant analysis. An $l_1$ minimization method is used to select the…
We introduce a hybrid "Modified Genetic Algorithm-Multilevel Stochastic Gradient Descent" (MGA-MSGD) training algorithm that considerably improves accuracy and efficiency of solving 3D mechanical problems described, in strong-form, by PDEs…