25 citations · 34 across the 7 of their papers we have counts for
7 papers · 1 filter
Composition-Driven Metal-to-Semiconductor Transition and Enhanced Phonon Transport in B-C substituted Clathrate
Ghulam Hussain, Dario Massa, Rajibul Islam +3
Establishing chemical design rules that simultaneously control the electronic structure and thermal transport is a long-sought goal for heat-management and energy materials. Here,…
Hydrogen Diffusion in Magnesium Using Machine Learning Potentials: a comparative study
Andrea Angeletti, Luca Leoni, Dario Massa +3
Understanding and accurately predicting hydrogen diffusion in materials is challenging due to the complex interactions between hydrogen defects and the crystal lattice. These inter…
Unbiased Atomistic Predictions of Crystal Dislocation Dynamics using Bayesian Force Fields
Cameron J. Owen, Amirhossein D. Naghdi, Anders Johansson +3
Crystal dislocation dynamics, especially at high temperatures, represents a subject where experimental phenomenological input is commonly required, and parameter-free predictions,…
Transfer Learning in Materials Informatics: structure-property relationships through minimal but highly informative multimodal input
Dario Massa, Grzegorz Kaszuba, Stefanos Papanikolaou +1
In this work we propose simple, effective and computationally efficient transfer learning approaches for structure-property relation predictions in the context of materials, with h…
Neural Network Interatomic Potentials For Open Surface Nano-mechanics Applications
Amirhossein D. Naghdi, Franco Pellegrini, Emine Küçükbenli +4
Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such pu…
Alloy Informatics through Ab Initio Charge Density Profiles: Case Study of Hydrogen Effects in Face-Centered Cubic Crystals
Dario Massa, Efthimios Kaxiras, Stefanos Papanikolaou
Materials design has traditionally evolved through trial-error approaches, mainly due to the non-local relationship between microstructures and properties such as strength and toug…
Substitutional Alloying Using Crystal Graph Neural Networks
Dario Massa, Daniel Cieśliński, Amirhossein Naghdi +1
Materials discovery, especially for applications that require extreme operating conditions, requires extensive testing that naturally limits the ability to inquire the wealth of po…