We present a hybrid quantum-classical machine learning computational framework that can be trained unsupervisedly to reliably predict molecular vibrational frequencies. A novel scheme for encoding the interatomic distances of the molecules into the quantum circuits of the quantum-classical framework is also proposed and can allow for a fewer-shot prediction of the molecular ground state potential energy curve. We demonstrate with H2, LiH and PN molecules that our framework exhibits high energy accuracy with the calculated results of vibrational frequencies in excellent agreement with experimental data while remains short in quantum circuit depth as the number of qubits scales up. Our approach provides a powerful hybrid quantum-classical computational architecture for the calculation of molecular properties on near-term quantum computer processors.
@article{chu2023Hybrid,author={Chu, Chia-Tung and Chou, Shi-Kai and Goan, Hsi-Sheng},title={Hardware-Efficient and Accurate Unsupervised Quantum Machine Learning on Electronic Structure Problems},year={2023},month=feb,journal={26th Quantum Information Processing,},}
2022
preprint
A Review of Machine Learned XC functional and Future Directions
@book{przibram1967letters,title={Letters on wave mechanics},author={Einstein, Albert and Schrödinger, Erwin and Planck, Max and Lorentz, Hendrik Antoon and Przibram, Karl},year={1967},publisher={Vision},}
1956
Investigations on the Theory of the Brownian Movement
@book{einstein1956investigations,title={Investigations on the Theory of the Brownian Movement},author={Einstein, Albert},year={1956},publisher={Courier Corporation,},}
@article{einstein1950meaning,title={The meaning of relativity},author={Einstein, Albert and Taub, AH},journal={American Journal of Physics,},volume={18},number={6},pages={403--404},year={1950},publisher={American Association of Physics Teachers,}}
In a complete theory there is an element corresponding to each element of reality. A sufficient condition for the reality of a physical quantity is the possibility of predicting it with certainty, without disturbing the system. In quantum mechanics in the case of two physical quantities described by non-commuting operators, the knowledge of one precludes the knowledge of the other. Then either (1) the description of reality given by the wave function in quantum mechanics is not complete or (2) these two quantities cannot have simultaneous reality. Consideration of the problem of making predictions concerning a system on the basis of measurements made on another system that had previously interacted with it leads to the result that if (1) is false then (2) is also false. One is thus led to conclude that the description of reality as given by a wave function is not complete.
1905
Über die von der molekularkinetischen Theorie der Wärme geforderte Bewegung von in ruhenden Flüssigkeiten suspendierten Teilchen
A. Einstein
Annalen der physik,, May 1905
Ann. Phys.
Un the movement of small particles suspended in statiunary liquids required by the molecular-kinetic theory 0f heat
