Efficient molecular conformation generation with quantum-inspired algorithm.

CONTEXT: Conformation generation, also known as molecular unfolding (MU), is a crucial step in structure-based drug design, remaining a challenging combinatorial optimization problem. Quantum annealing (QA) has shown great potential for solving certain combinatorial optimization problems over traditional classical methods such as simulated annealing (SA). However, a recent study showed that a 2000-qubit QA hardware was still unable to outperform SA for the MU problem. Here, we propose the use of quantum-inspired algorithm to solve the MU problem, in order to go beyond traditional SA. We introduce a highly compact phase encoding method which can exponentially reduce the representation space, compared with the previous one-hot encoding method. For benchmarking, we tested this new approach on the public QM9 dataset generated by density functional theory (DFT). The root-mean-square deviation between the conformation determined by our approach and DFT is negligible (less than about 0.5Å), which underpins the validity of our approach. Furthermore, the median time-to-target metric can be reduced by a factor of five compared to SA. Additionally, we demonstrate a simulation experiment by MindQuantum using quantum approximate optimization algorithm (QAOA) to reach optimal results. These results indicate that quantum-inspired algorithms can be applied to solve practical problems even before quantum hardware becomes mature. METHODS: The objective function of MU is defined as the sum of all internal distances between atoms in the molecule, which is a high-order unconstrained binary optimization (HUBO) problem. The degree of freedom of variables is discretized and encoded with binary variables by the phase encoding method. We employ the quantum-inspired simulated bifurcation algorithm for optimization. The public QM9 dataset is generated by DFT. The simulation experiment of quantum computation is implemented by MindQuantum using QAOA.

First-principle calculation of the ηc→2γ decay width from lattice QCD.

We perform a lattice QCD calculation of the ηc→2γ decay width using a model-independent method that requires no momentum extrapolation of the off-shell form factors. This method also provides a straightforward and simple way to examine the finite-volume effects. The calculation is accomplished using Nf=2 twisted mass fermion ensembles. The statistically significant excited-state effects are observed and eliminated using a multi-state fit. The impact of fine-tuning the charm quark mass is also examined and confirmed to be well-controlled. Finally, using three lattice spacings for the continuum extrapolation, we obtain the decay width [Formula: see text] keV, which differs significantly from the Particle Data Group's reported value of [Formula: see text] keV (2.9σ tension). We provide insight into the comparison between our findings, previous theoretical predictions, and experimental measurements.