Published in npj Quantum Information, 2024
A theoretical framework for constructing hardware-tailored quantum circuits that efficiently diagonalize sets of commuting Pauli operators with minimal gate overhead.
Recommended citation: Daniel Miller, Igor O. Sokolov, et al. (2024). "Hardware-Tailored Diagonalization Circuits." npj Quantum Inf.
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Published in Journal of Chemical Theory and Computation (JCTC), 2024
A noise-resilient quantum algorithm for electronic structure based on exact transcorrelated approach, yielding chemically accurate dissociation energies with 4-6 qubits.
Recommended citation: Igor O. Sokolov (shared first authorship), et al. (2024). "Ab Initio Transcorrelated Method enabling accurate Quantum Chemistry on near-term Quantum Hardware." JCTC
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Published in arXiv (Top 3 Best Papers at MoML 2024 at MIT), 2024
We introduced a differentiable Kohn-Sham DFT framework using quantum neural networks to learn exchange-correlation functionals, achieving chemical accuracy on molecular systems.
Recommended citation: Igor O. Sokolov, et al. (2024). "Quantum-enhanced Neural Exchange-Correlation Functionals." arXiv:2404.14258
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Published in Physical Review Research, 2022
Extension of transcorrelated methods to quantum simulation, achieving up to four orders of magnitude improvement in accuracy while using shallower circuits.
Recommended citation: Igor O. Sokolov, et al. (2022). "Orders of magnitude reduction in the computational overhead for quantum many-body problems on quantum computers via an exact transcorrelated method." Phys. Rev. Research
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Published in Physical Review Research, 2021
Demonstration of variational quantum algorithms for computing atomic forces for ab initio molecular dynamics simulations, validated on IBM quantum hardware.
Recommended citation: Igor O. Sokolov, et al. (2021). "Microcanonical and finite-temperature ab initio molecular dynamics simulations on quantum computers." Phys. Rev. Research
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Published in Journal of Chemical Physics, 2020
Evaluation of efficient variants of quantum Unitary Coupled Cluster Ansatz with orbital optimization to tackle strongly correlated electronic systems.
Recommended citation: Igor O. Sokolov, et al. (2020). "Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime." J. Chem. Phys.
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Published in Chemical Science, 2020
A quantum algorithm to efficiently explore chemical compound space for material and drug design by leveraging alchemical Hamiltonians.
Recommended citation: Panagiotis Kl. Barkoutsos, Igor O. Sokolov, et al. (2020). "Quantum algorithm for alchemical optimization in material design." Chem. Sci.
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Published in Physical Review A, 2018
A quantum algorithm for electronic structure based on transforming the Hamiltonian into the particle-hole representation for more compact Ansatz.
Recommended citation: Panagiotis Kl. Barkoutsos, Igor O. Sokolov, et al. (2018). "Quantum algorithms for electronic structure calculations: particle/hole Hamiltonian and optimized wavefunction expansions." Phys. Rev. A
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Published in ICML 2024, 2023
Novel positional encodings for graph transformers inspired by quantum systems, published at ICML 2024.
Recommended citation: Slimane Thabet, Igor O. Sokolov, et al. (2023). "Enhancing Graph Neural Networks with Quantum Computed Encodings." ICML 2024
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