- Hi, I’m Nitesh Kumar (@KMNitesh05), Postdoctoral Research Associate, Material Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California.
- I’m interested in Data-Driven Chemistry and Topological Data Analysis
- 📫 kmnitesh05@lbl.gov
I develop and apply machine learning interatomic potentials based molecular dynamics simulations, topological data analysis, and network theory to solve problems in energy storage, carbon capture, chemical-separations and semiconductor manufacturing.
My work sits at the intersection of computational chemistry and data science, developing foundation ML simulation models to predict electrolyte solvation structure in next-generation batteries, probing chemical reaction dynamics at complex interfaces, and building open-source tools (ChemTopology, ChemNetworks) that extract mechanistic insight from high-dimensional molecular data.
Current focus areas: Na-ion and Zn-ion battery electrolytes, CO₂ capture at aqueous interfaces, rare earth separations, and EUV photoresist modeling.
Check out the sub-level set persistent homology codes I wrote for the analysis of adsorption-surfaces