Computer implemented processing method optimized for dynamically computing, discovery and generating new materials, comprising defining a material dataset including a property vector of emergent properties for each compound of the dataset, defining a target compound, defining a correlation matrix correlated to the compounds of the material dataset, applying a clustering algorithm identifying one or more communities close to the target compound and among them iteratively search or predict via ML a candidate compound that is closer to the target than a predetermined final threshold value reducing significantly the computational resources requested.

METODO DI ELABORAZIONE IMPLEMENTATO DA COMPUTER OTTIMIZZATO PER COMPUTARE, SCOPRIRE E GENERARE DINAMICAMENTE NUOVI MATERIALI

Bonetti Stefano;Bugliesi MIchele;Caldarelli Guido
2024

Abstract

Computer implemented processing method optimized for dynamically computing, discovery and generating new materials, comprising defining a material dataset including a property vector of emergent properties for each compound of the dataset, defining a target compound, defining a correlation matrix correlated to the compounds of the material dataset, applying a clustering algorithm identifying one or more communities close to the target compound and among them iteratively search or predict via ML a candidate compound that is closer to the target than a predetermined final threshold value reducing significantly the computational resources requested.
2024
File in questo prodotto:
File Dimensione Formato  
102024000015190.pdf

non disponibili

Tipologia: Versione dell'editore
Licenza: Copyright dell'editore
Dimensione 842.8 kB
Formato Adobe PDF
842.8 kB Adobe PDF   Visualizza/Apri

I documenti in ARCA sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10278/5124927
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? ND
social impact