OOIR: Observatory of International Research

Papers

(The H4-Index of Computational Materials Science is 38. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-11-01 to 2024-11-01.)

Article	Citations
Three-dimensional convolutional neural network (3D-CNN) for heterogeneous material homogenization	172
Machine learning in materials science: From explainable predictions to autonomous design	132
Polymer design using genetic algorithm and machine learning	124
ALKEMIE: An intelligent computational platform for accelerating materials discovery and design	101
Simulating the radiation shielding properties of TeO2–Na2O–TiO glass system using PHITS Monte Carlo code	91
Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows	83
Machine learning-based prediction of phases in high-entropy alloys	81
Molecular dynamics simulation and DFT calculation of “green” scale and corrosion inhibitor	70
Improving phase prediction accuracy for high entropy alloys with Machine learning	68
An artificial neural network modeling approach for short and long fatigue crack propagation	61
TransOpt. A code to solve electrical transport properties of semiconductors in constant electron–phonon coupling approximation	61
Machine learning-based accelerated property prediction of two-phase materials using microstructural descriptors and finite element analysis	58
Machine learning and materials informatics approaches in the analysis of physical properties of carbon nanotubes: A review	53
Slice-to-voxel stochastic reconstructions on porous media with hybrid deep generative model	52
A review on two-dimensional (2D) magnetic materials and their potential applications in spintronics and spin-caloritronic	50
Structure effect on intrinsic piezoelectricity in septuple-atomic-layer 48
Monte Carlo simulation of order-disorder transition in refractory high entropy alloys: A data-driven approach	48
Molecular dynamics simulation of deformation mechanism of CoCrNi medium entropy alloy during nanoscratching	47
AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows	47
Molecular dynamics simulation of polyamide-based materials – A review	46
Accelerated discovery of single-phase refractory high entropy alloys assisted by machine learning	46
Thermal conductivity of monolayer hexagonal boron nitride: From defective to amorphous	44
Hardness prediction of high entropy alloys with machine learning and material descriptors selection by improved genetic algorithm	44
Machine learning elastic constants of multi-component alloys	44
Effects of high entropy and twin boundary on the nanoindentation of CoCrNiFeMn high-entropy alloy: A molecular dynamics study	43

A physics-informed machine learning method for predicting grain structure characteristics in directed energy deposition	43
Enhancing property prediction and process optimization in building materials through machine learning: A review	42
Rapid generation of optimal generalized Monkhorst-Pack grids	41
Atomic Simulation Recipes: A Python framework and library for automated workflows	41
Crystal structure classification in ABO3 perovskites via machine learning	41
Generalized stacking fault energies and Peierls stresses in refractory body-centered cubic metals from machine learning-based interatomic potentials	41
Transfer learning for materials informatics using crystal graph convolutional neural network	41
TeaNet: Universal neural network interatomic potential inspired by iterative electronic relaxations	41
Phase-field-lattice Boltzmann simulation of dendrite motion using an immersed boundary method	40
A universal framework for metropolis Monte Carlo simulation of magnetic Curie temperature	39
Discovery of novel quaternary bulk metallic glasses using a developed correlation-based neural network approach	38
Mechanical removal of SiC by multi-abrasive particles in fixed abrasive polishing using molecular dynamics simulation	38
Modified embedded-atom method interatomic potentials for Al-Cu, Al-Fe and Al-Ni binary alloys: From room temperature to melting point	38