About Me

Hi, my name is Amit Gupta, (ORCID: 0000-0001-9112-7733) I am a Research Scholar in Physical Chemistry, with emphasis on Modern Computational Chemistry and Statistical Learning. Interests include fundamentals of deep learning, novel chemical knowledge representation, and applied mathematics (in context of ML).

I am currently working at University of Minnesota in project OpenKIM for developing highly accurate force fields for 2D materials using machine learning (ML); and possible methods to validate such force fields.

Previously I had extensive experience in the application of machine learning to theoretical chemistry, especially in relation to locally and non-locally influenced properties, while working at TIFR Hyderabad. I earned my PhD at IISc, Bangalore, where I studied the stability of MoS2 colloids. I am an experienced scientist in synthetic, analytical, and computational chemistry, with extensive experience in  Transmission Electron Microscopy, Electron holography, and a skilled programmer in multiple languages.

EMPLOYMENT
Dept. of Aerospace and Mechanics Sep 2021 - University of Minnesota, Minneapolis, USA
Center for Interdisciplinary Sciences 2018 - 2021 Tata Institute for Fundamental Research, Hyderabad

PUBLICATIONS

  1. Amit Gupta, Sabyasachi Chakraborty, and Raghunathan Ramakrishnan. Revving up 13C NMR shielding predictions across chemical space: Benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules. Machine Learning: Science and Technology, 2021, 2, 035010.
  2. Amit Gupta, Sabyasachi Chakraborty, Debashree Ghosh, Raghunathan Ramakrishnan Data-Driven Modeling of S0 \(\rightarrow\) S1 Excitation Energy in the BODIPY Chemical Space: High-Throughput Computation, Quantum Machine Learning, and Inverse Design. Journal of Chemical Physics, 2021, 155, 244102
  3. Amit Gupta, and Sukumaran Vasudevan. Understanding Surfactant Stabilization of MoS2 Nanosheets in Aqueous Dispersions from Zeta Potential Measurements and Molecular Dynamics Simulations. The Journal of Physical Chemistry C, 2018, 33, 19243--19250.
  4. Amit Gupta, Vaishali Arunachalam, and Sukumaran Vasudevan. Liquid-phase Exfoliation of MoS2 Nanosheets: The Critical Role of Trace Water. The Journal of Physical Chemistry Letters, 2016, 7, 4884--4890.
  5. Amit Gupta, Vaishali Arunachalam, and Sukumaran Vasudevan. Water Dispersible, Positively and Negatively Charged MoS2 Nanosheets: Surface Chemistry and the Role of Surfactant Binding. The Journal of Physical Chemistry Letters, 2015, 6, 739--774.
  6. Rajesh Chalasani, Amit Gupta, and Sukumaran Vasudevan. Engineering New Layered Solids from Exfoliated Inorganics: a Periodically Alternating Hydrotalcite - Montmorillonite Layered Hybrid. Scientific Reports, 2013, 3, 3498.