Viki kumar Prasad
Principal Investigator
University of Calgary
I'm working on
9 months ago
Advancing computational chemistry with (quantum) machine learning
About
We develop computational chemistry tools to model molecular systems and predict chemical properties. We create quantum machine learning models, optimize quantum resources, and train classical models with better applicability (see www.prasadresearchgroup.ca).
Parametrized Quantum Circuit Learning for Quantum Chemical Applications
arXiv (Cornell University)
•2025
A User-Tunable Machine Learning Framework for Step-Wise Synthesis Planning
arXiv (Cornell University)
•2025
Bridging the gap between high-level quantum chemical methods and deep learning models
Machine Learning Science and Technology
•2024
BH9, a new comprehensive benchmark data set for barrier heights and reaction energies: assessment of density functional approximations and basis set incompleteness potentials
Journal of chemical theory and computation 18 (1), 151-166, 2021
PEPCONF, a diverse data set of peptide conformational energies
Scientific Data 6, 180310, 2019
Hydrogen Atom Transfer (HAT) Processes Promoted by the Quinolinimide-N-oxyl Radical. A Kinetic and Theoretical Study
The Journal of organic chemistry 82 (12), 6133-6141, 2017
Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree–Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems
Journal of chemical theory and computation 14 (2), 726-738, 2018
BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds
Scientific data 8 (1), 300, 2021
Bridging the Gap Between High-Level Quantum Chemical Methods and Deep Learning Models
Machine Learning: Science and Technology 5 (1), 015035, 2024
Fast and accurate quantum mechanical modeling of large molecular systems using small basis set Hartree–Fock methods corrected with atom-centered potentials
Journal of Chemical Theory and Computation 18 (4), 2208-2232, 2022
Performance of small basis set Hartree–Fock methods for modeling non-covalent interactions
Electronic Structure 3 (3), 034007, 2021
Applications of noisy quantum computing and quantum error mitigation to “adamantaneland”: a benchmarking study for quantum chemistry
Physical Chemistry Chemical Physics 26 (5), 4071-4082, 2024
Development of an Infographic Assignment for an Introductory Chemistry Laboratory Curriculum
Journal of Chemical Education, 2023
Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials
Journal of Chemical Theory and Computation 18 (5), 2913-2930, 2022
Heteroatom-vacancy centres in molecular nanodiamonds: a computational study of organic molecules possessing triplet ground states through σ-overlap
Physical Chemistry Chemical Physics 26 (39), 25412-25417, 2024
Development of atom-centered potentials for efficient and accurate electronic structure modeling of large molecular systems
University of British Columbia, 2021
Molecular Engineering of Triphenylamine Based Aggregation Enhanced Emissive Fluorophore: Structure-Dependent Mechanochromism and Self-Reversible Fluorescence Switching
Crystal Growth & Design 17 (1), 146-155, 2016
Institutional start-up fund
University of Calgary
•$200,000
•2024
Quantum City start-up fund top-up
University of Calgary
•$112,000
•2024
No patents yet
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Viki kumar Prasad
Principal Investigator
University of CalgaryWork experience
Top industry applications
Quantum optimization & algorithms
Open to opportunities in
BiochemistryChemical PhysicsChemistryComputational ChemistryData ScienceMachine Learning
Last updated Feb 2026
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