Logo del repository
  1. Home
 
Opzioni

Divide-and-conquer potentials enable scalable and accurate predictions of forces and energies in atomistic systems

Zeni, Claudio
•
Anelli, Andrea
•
Glielmo, Aldo
altro
Rossi, Kevin
2024
  • journal article

Periodico
DIGITAL DISCOVERY
Abstract
In committee of experts strategies, small datasets are extracted from a larger one and utilised for the training of multiple models. These models' predictions are then carefully weighted so as to obtain estimates which are dominated by the model(s) that are most informed in each domain of the data manifold. Here, we show how this divide-and-conquer philosophy provides an avenue in the making of machine learning potentials for atomistic systems, which is general across systems of different natures and efficiently scalable by construction. We benchmark this approach on various datasets and demonstrate that divide-and-conquer linear potentials are more accurate than their single model counterparts, while incurring little to no extra computational cost.A divide-and-conquer strategy - where small datasets are extracted from a larger one and utilised to train multiple models, which are then carefully combined for prediction - provides an avenue for accurate machine learning potentials.
DOI
10.1039/d3dd00155e
WOS
WOS:001108737700001
Archivio
https://hdl.handle.net/20.500.11767/137571
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85179032681
Diritti
open access
license:creative commons
license uri:http://creativecommons.org/licenses/by/4.0/
Soggetti
  • Settore FIS/03 - Fisi...

google-scholar
Get Involved!
  • Source Code
  • Documentation
  • Slack Channel
Make it your own

DSpace-CRIS can be extensively configured to meet your needs. Decide which information need to be collected and available with fine-grained security. Start updating the theme to match your nstitution's web identity.

Need professional help?

The original creators of DSpace-CRIS at 4Science can take your project to the next level, get in touch!

Realizzato con Software DSpace-CRIS - Estensione mantenuta e ottimizzata da 4Science

  • Impostazioni dei cookie
  • Informativa sulla privacy
  • Accordo con l'utente finale
  • Invia il tuo Feedback