Related papers: First-principles molecular structure search with a…
We propose a quantum algorithm for closest pattern matching which allows us to search for as many distinct patterns as we wish in a given string (database), requiring a query function per symbol of the pattern alphabet. This represents a…
A global optimization method called Greedy Neighborhood Search (GNS) and a novel conformational sampling method using a spherical distribution is proposed to find the minimum energy conformation of a protein-like heteropolymer model called…
A novel simulation strategy is proposed to search for semiconductor quantum devices which are optimized with respect to required performances. Based on evolutionary programming, a tecnique implementing the paradigm of genetic algorithms to…
This paper discusses an improvement to Grover's algorithm for searches where target states are Hamming weight eigenstates and search space is not ordered. It is shown that under these conditions search efficiency depends on the smaller…
Molecule synthesis through machine learning is one of the fundamental problems in drug discovery. Current data-driven strategies employ one-step retrosynthesis models and search algorithms to predict synthetic routes in a top-bottom manner.…
We present a genetic algorithm for the atomistic design and global optimisation of substitutionally disordered bulk materials and surfaces. Premature convergence which hamper conventional genetic algorithms due to problems with…
Recently, there emerged revived interests of designing automatic programs (e.g., using genetic/evolutionary algorithms) to optimize the structure of Convolutional Neural Networks (CNNs) for a specific task. The challenge in designing such…
Replication of DNA and synthesis of proteins are studied from the view-point of quantum database search. Identification of a base-pairing with a quantum query gives a natural (and first ever) explanation of why living organisms have 4…
The essential operations of a quantum computer can be accomplished using solely optical elements, with different polarization or spatial modes representing the individual qubits. We present a simple all-optical implementation of Grover's…
Quantum algorithms use the principles of quantum mechanics, as for example quantum superposition, in order to solve particular problems outperforming standard computation. They are developed for cryptography, searching, optimisation,…
In this paper the approach to solving several combinatorial optimization problems using the local search and the genetic algorithm techniques is proposed. Initially this approach was developed in purpose to overcome some difficulties…
Searching through chemical space is an exceptionally challenging problem because the number of possible molecules grows combinatorially with the number of atoms. Large, autoregressive models trained on databases of chemical compounds have…
The design of molecules and materials with tailored properties is challenging, as candidate molecules must satisfy multiple competing requirements that are often difficult to measure or compute. While molecular structures, produced through…
Many researches have been working on the protein folding problem from more than half century. Protein folding is indeed one of the major unsolved problems in science. In this work, we discuss a model for the simulation of protein…
Anticipating the low energy arrangements of atoms in space is an indispensable scientific task. Modern stochastic approaches to searching for these configurations depend on the optimisation of structures to nearby local minima in the energy…
Decoding algorithms are essential to fault-tolerant quantum-computing architectures. In this perspective we explore decoding algorithms for the surface code; a prototypical quantum low-density parity-check code that underlies many of the…
The implementation of adaptive genetic algorithms (AGA) for optimization problems has proven to be superior than many other methods due to its nature of producing more robust and high quality solutions. Considering the complexity involved…
A quantum computer encodes information in quantum states and runs quantum algorithms to surpass the classical counterparts by exploiting quantum superposition and quantum correlation. Grover's quantum search algorithm is a typical quantum…
A novel Genetic Algorithm is described that is suitable for determining the global minimum energy configurations of crystal structures and which can also be used as a polymorph search technique. This algorithm requires no prior assumptions…
The local arrangement of atoms is one of the most important predictors of mechanical and functional properties of materials. However, algorithms for identifying the geometrical arrangements of atoms in complex materials systems are lacking.…