Area of research
Information Systems · Computer Networks and Communications
Research interest
As the Chief Data Scientist in the Advanced Computing, Mathematics, and Data Division at Pacific Northwest National Laboratory (PNNL), I am deeply committed to driving innovation in data science, computing, and applied mathematics. My career, spanning over a decade, has been dedicated to exploring and expanding the horizons of applied machine learning, artificial intelligence, probabilistic programming, natural language processing, quantum computing, and innovative modeling and simulation methods. These diverse areas of expertise are not just academic pursuits but are actively applied in science, bio/security and engineering mission, addressing both fundamental and applied scientific challenges.
Varikoti R.A., C. Kombala Nanayakkara Thambiliya, S.M. Thibert, D.J. Reid, M. Zhou, A. Kruel, and N. Kumar. 2024. Automated AI-driven Molecular Design for Therapeutic Discovery . PNNL-36621. Richland, WA: Pacific Northwest National Laboratory. Automated AI-driven Molecular Design for Therapeutic Dis
— 2024cited by 0position: selected
AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.
McNaughton, D., Knutson, C, Bontha M, Pope, J, Kumar N*. “De novo design of protein target specific scaffold-based inhibitors via reinforcement” learning. https://openreview.net/forum?id=MCXW5uQqb8P ICLR 2022 Machine Learning for Drug Discovery. https://arxiv.org/abs/2205.10473
— 2022cited by 0position: selected
Bayesian Inference for Integrating <i>Yarrowia lipolytica</i> Multiomics Datasets with Metabolic Modeling.
Deep Learning Coordinate-Free Quantum Chemistry.
Resource reallocation in engineered<i>Escherichia coli</i>strains with reduced genomes
Outer Coordination Sphere Proton Relay Base and Proximity Effects on Hydrogen Oxidation with Iron Electrocatalysts