7.7k citations · 7.8k across the 5 of their papers we have counts for
5 papers
La-Proteina: Atomistic Protein Generation via Partially Latent Flow Matching
Tomas Geffner, Kieran Didi, Zhonglin Cao +6
Recently, many generative models for de novo protein structure design have emerged. Yet, only few tackle the difficult task of directly generating fully atomistic structures jointl…
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…
PANNA 2.0: Efficient neural network interatomic potentials and new architectures
Franco Pellegrini, Ruggero Lot, Yusuf Shaidu +1
We present the latest release of PANNA 2.0 (Properties from Artificial Neural Network Architectures), a code for the generation of neural network interatomic potentials based on lo…
PANNA: Properties from Artificial Neural Network Architectures
Ruggero Lot, Franco Pellegrini, Yusuf Shaidu +1
Prediction of material properties from first principles is often a computationally expensive task. Recently, artificial neural networks and other machine learning approaches have b…
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…