Projects

Polymer Informatics
A polymer property prediction platform (Polymer Genome), powered by machine learning, experimental data, and density functional theory computations

Architects

  • Chiho Kim, Huan Tran, Rohit Batra

Key papers

 
 


Polymer Complexity – Chemical & Morphological
Determination of the relationship between chemical/morphological complexity of polymers and their properties, using molecular dynamics, density functional theory and machine learning

Architects

  • Lihua Chen, Rohit Batra, Shruti Venkatram

Key papers

 
 


Dielectric Aging & Breakdown
A multi-scale approach to model electric field-dependent defect formation and carrier transport in polymers leading to dielectric degradation and breakdown

Architects

  • Lihua Chen, Deepak Kamal, Pranav Shetty, Huan Tran, Rohit Batra, Chiho Kim

Key papers

 
 


Machine Learning Force Fields (AGNI)
A machine learning platform to predict atomic forces rapidly and accurately purely from atomic configurations and reference DFT data

Architects

  • Force field creation: Huan Tran, Rohit Batra, James Chapman
  • Force field usage in simulations: James Chapman, Rohit Batra, Huan Tran

Key papers

 
 


Machine Learning Density Functional Theory (ML-DFT)
A machine learning platform to rapidly and accurately predict charge density, density of states, and other derived properties purely from atomic configurations and reference DFT data

Architects

  • Christopher Kuenneth, Deepak Kamal, Rohit Batra, Lihua Chen, Chiho Kim

Key papers

 
 


Polymer Battery Electrolytes
Molecular mechanics, density functional theory, and machine learning to accelerate the rational design of polymer electrolytes for solid-state batteries

Architects

  • Shruti Venkatram, Lihua Chen, Rohit Batra

Key papers

  • Stay tuned!

 
 


Khazana: The Group’s Materials Informatics Repository
User-friendly & searchable repository of downloadable published computational data and general purpose machine learning utilities from the Ramprasad Group

Architects

  • Chiho Kim & all group members

Key papers