202 citations · 206 across the 4 of their papers we have counts for
4 papers
Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective
Rajendra P. Joshi, Neeraj Kumar
Domain-aware machine learning (ML) models have been increasingly adopted for accelerating small molecule therapeutic design in the recent years. These models have been enabled by s…
Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction
K. A. Jackson, J. E. Peralta, R. P. Joshi +4
The Fermi-Löwdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the pr…
Machine Learning the Voltage of Electrode Materials in Metal-ion Batteries
Rajendra P. Joshi, Jesse Eickholt, Liling Li +3
Machine learning (ML) techniques have rapidly found applications in many domains of materials chemistry and physics where large data sets are available. Aiming to accelerate the di…
Local Noncollinear Spin Analysis
Bayileyegn A. Abate, Rajendra P. Joshi, Juan E. Peralta
In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 115(16), 7382 (2001)] for the partitioning of the expectation value of the molecular spin…