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quant-ph2024
Circuit Depth Reduction for Executable Hamiltonian Dynamics of Covalent Inhibitor Reactivity on Quantum Hardware
Marek Kowalik, Sam Genway, Vedangi Pathak +8
Quantum chemistry applications in the noisy intermediate-scale quantum era require end-to-end approaches that balance algorithmic fidelity with practical executability on existing…
quant-ph2023★ 1 cited
Data-driven reactivity prediction of targeted covalent inhibitors using computed quantum features for drug discovery
Tom W. A. Montgomery, Peter Pogány, Alice Purdy +6
We present an approach to combine novel molecular features with experimental data within a data-driven pipeline. The method is applied to the challenge of predicting the reactivity…