Related papers: Quantum molecular docking with quantum-inspired al…
Autodock is a widely used molecular modeling tool which predicts how small molecules bind to a receptor of known 3D structure. The current version of AutoDock uses meta-heuristic algorithms in combination with local search methods for doing…
There is growing interest in solving computer vision problems such as mesh or point set alignment using Adiabatic Quantum Computing (AQC). Unfortunately, modern experimental AQC devices such as D-Wave only support Quadratic Unconstrained…
Quantum Annealing (QA) relies on mixing two Hamiltonian terms, a simple driver and a complex problem Hamiltonian, in a linear combination. The time-dependent schedule for this mixing is often taken to be linear in time: improving on this…
Solving optimisation problems is a promising near-term application of quantum computers. Quantum variational algorithms leverage quantum superposition and entanglement to optimise over exponentially large solution spaces using an…
Stochastic Unit Commitment (SUC) has been proposed to manage the uncertainties driven by renewable integration, but it leads to significant computational complexity. When accelerated by Benders Decomposition (BD), the master problem becomes…
Discovering the low-energy conformations of a molecule is of great interest to computational chemists, with applications in {\em in silico} materials design and drug discovery. In this paper, we propose a variable neighbourhood search…
We present a framework, which we call Molecule Deep $Q$-Networks (MolDQN), for molecule optimization by combining domain knowledge of chemistry and state-of-the-art reinforcement learning techniques (double $Q$-learning and randomized value…
The LogQ algorithm encodes Quadratic Unconstrained Binary Optimization (QUBO) problems, which are often encountered in the industry (portfolio optimization, fleet optimization, charging stations, etc.). It was developed within the framework…
Simulations of biological macromolecules play an important role in understanding the physical basis of a number of complex processes such as protein folding. Even with increasing computational power and evolution of specialized…
Understanding how proteins structurally interact is crucial to modern biology, with applications in drug discovery and protein design. Recent machine learning methods have formulated protein-small molecule docking as a generative problem…
Transportation systems such as urban logistics, vehicle routing, and infrastructure planning require solving large-scale combinatorial optimization problems under complex constraints. Problems such as the vehicle routing problem (VRP),…
The optimal design of compounds through manipulating properties at the molecular level is often the key to considerable scientific advances and improved process systems performance. This paper highlights key trends, challenges, and…
The viability of a new drug molecule is a time and resource intensive task that makes computer-aided assessments a vital approach to rapid drug discovery. Here we develop a machine learning algorithm, iMiner, that generates novel inhibitor…
We present a quantum feature-selection framework based on a higher-order unconstrained binary optimization (HUBO) formulation that explicitly incorporates multivariate dependencies beyond standard quadratic encodings. In contrast to…
Quantum computers show potential for achieving computational advantage over classical computers, with many candidate applications in combinatorial optimisation. We present an application level benchmarking framework for near-term quantum…
Identification of cancer driver genes is fundamental for the development of targeted therapeutic interventions. The integration of mutational profiles with protein-protein interaction (PPI) networks offers a promising avenue for their…
We propose Quantum Enhanced Simulated Annealing (QESA), a novel hybrid optimization framework that integrates quantum annealing (QA) into simulated annealing (SA) to tackle continuous optimization problems. While QA has shown promise in…
Addressing the paramount need for precise calibration in superconducting quantum qubits, especially in frequency control, this study introduces a novel calibration scheme harnessing the principles of Many-Body Localization (MBL). While…
Molecular docking, given a ligand molecule and a ligand binding site (called ``pocket'') on a protein, predicting the binding mode of the protein-ligand complex, is a widely used technique in drug design. Many deep learning models have been…
Quantum query complexity plays an important role in studying quantum algorithms, which captures the most known quantum algorithms, such as search and period finding. A query algorithm applies $U_tO_x\cdots U_1O_xU_0$ to some input state,…