Related papers: Fitting potential energy surface of reactive syste…
The automated development of a new ab initio full-dimensional potential energy surface (PES) is reported for the CH$_4\cdot$F$^-$ complex using the ROBOSURFER program package. The new potential provides a near-spectroscopic quality…
The implementation of adaptive genetic algorithms (AGA) for optimization problems has proven to be superior than many other methods due to its nature of producing more robust and high quality solutions. Considering the complexity involved…
Reaction probabilities as a function of total angular momentum and the resulting reaction cross-sections for the collision of open shell S($^1$D) atoms with para-hydrogen have been calculated in the kinetic energy range 0.09--10 meV (1--120…
Surface registration is a technique that is used in various areas such as object recognition and 3D model reconstruction. Problem of surface registration can be analyzed as an optimization problem of seeking a rigid motion between two…
The human nervous system utilizes synaptic plasticity to solve optimization problems. Previous studies have tried to add the plasticity factor to the training process of artificial neural networks, but most of those models require complex…
This paper introduces a new local plastic correction algorithm that is aimed at accelerating elasto-plastic finite element (FE) simulations for structural problems exhibiting localised plasticity (around e.g. notches, geometrical defects).…
Dynamical matching occurs in a variety of important organic chemical reactions. It is observed to be a result of a potential energy surface (PES) having specific geometric features. In particular, a region of relative flatness where…
Multi-objective feature selection is one of the most significant issues in the field of pattern recognition. It is challenging because it maximizes the classification performance and, at the same time, minimizes the number of selected…
In this paper we analyse capabilities of eclipse mapping technique, based on genetic algorithm optimization. To model of accretion disk we used the "fire-flies" conception. This model allows us to reconstruct the distribution of radiating…
Optimizing chemical properties is a challenging task due to the vastness and complexity of chemical space. Here, we present a generative energy-based architecture for implicit chemical property optimization, designed to efficiently generate…
Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials. Universal machine learning interatomic potentials (UMLIPs)$^{1-3}$ offer a computationally efficient alternative to density…
Many problems arise in computational biology can be reduced to the minimization of energy function, that determines on the geometry of considered molecule. The solution of this problem allows in particular to solve folding and docking…
The rapid growth of renewable energy generation challenges the secure operation of power systems. It becomes crucial to quantify the critical security boundaries and hosting capability of renewable generation at the system operation level.…
We propose and analyse a variant of the recently introduced kinetic based optimization method that incorporates ideas like survival-of-the-fittest and mutation strategies well-known from genetic algorithms. Thus, we provide a first attempt…
In this work we show the advantages of using the Coulomb-hole plus screened-exchange (COHSEX) approach in the calculation of potential energy surfaces. In particular, we demonstrate that, unlike perturbative $GW$ and partial self-consistent…
High-quality potential energy surfaces (PES) are a prerequisite for quantitative atomistic simulations, with both quantum and classical dynamics approaches. The ultimate test for the validity of a PES are comparisons with judiciously chosen…
An active learning procedure called Deep Potential Generator (DP-GEN) is proposed for the construction of accurate and transferable machine learning-based models of the potential energy surface (PES) for the molecular modeling of materials.…
We have developed a multi-objective optimization (MOO) procedure to construct modified-embedded-atom-method (MEAM) potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for…
The potential energy surface (PES) of molecules with respect to their nuclear positions is a primary tool in understanding chemical reactions from first principles. However, obtaining this information is complicated by the fact that…
As a novel approach to flexibly adjust the wireless environment, reconfigurable intelligent surfaces (RIS) have shown significant application potential across various domains, including wireless communication, radar detection, and the…