Projects

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

Architects

  • Chiho Kim, Anand Chandrasekaran, Huan Tran, Deya Das, Anurag Jha

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, Deya Das, 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

  • 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

  • Anand Chandrasekaran, Deepak Kamal, Rohit Batra, Lihua Chen, Chiho Kim

Key papers

  • Stay tuned!

 
 


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

Architects

  • Deya Das, Anand Chandrasekaran, Shruti Venkatram

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