Related papers: First-principles molecular structure search with a…
In this publication we introduce SAMPLE, a structure search approach for commensurate organic monolayers on inorganic substrates. Such monolayers often show rich polymorphism with diverse molecular arrangements in differently shaped unit…
Making use of a simplified model for protein folding, it can be shown that conformations which are particularly stable when their energy is minimized with respect to amino acid sequence (in the sense that they display a large energy gap to…
Most learning algorithms require the practitioner to manually set the values of many hyperparameters before the learning process can begin. However, with modern algorithms, the evaluation of a given hyperparameter setting can take a…
We introduce the first Neural Architecture Search (NAS) method to find a better transformer architecture for image recognition. Recently, transformers without CNN-based backbones are found to achieve impressive performance for image…
Partial search has been proposed recently for finding the target block containing a target element with fewer queries than the full Grover search algorithm which can locate the target precisely. Since such partial searches will likely be…
We introduce an iterative method to search for time-optimal Hamiltonians that drive a quantum system between two arbitrary, and in general mixed, quantum states. The method is based on the idea of progressively improving the efficiency of…
We consider the problem of efficiently designing sets (codes) of equal-length DNA strings (words) that satisfy certain combinatorial constraints. This problem has numerous motivations including DNA computing and DNA self-assembly. Previous…
In a fundamental paper [Phys. Rev. Lett. 78, 325 (1997)] Grover showed how a quantum computer can find a single marked object in a database of size N by using only O(N^{1/2}) queries of the oracle that identifies the object. His result was…
Finding a maximum or minimum is a fundamental building block in many mathematical models. Compared with classical algorithms, Durr, Hoyer's quantum algorithm (DHA) achieves quadratic speed. However, its key step, the quantum exponential…
A computational method is presented which is capable to obtain low lying energy structures of topological amorphous systems. The method merges a differential mutation genetic algorithm with simulated annealing. This is done by incorporating…
Questions in computational molecular biology generate various discrete optimization problems, such as DNA sequence alignment and RNA secondary structure prediction. However, the optimal solutions are fundamentally dependent on the…
Consider the unstructured search of an unknown number l of items in a large unsorted database of size N. The multi-object quantum search algorithm consists of two parts. The first part of the algorithm is to generalize Grover's…
Genetic algorithm (GA) is typically used to solve nonlinear model predictive control's optimization problem. However, the size of the search space in which the GA searches for the optimal control inputs is crucial for its applicability to…
The design and the implementation of a genetic algorithm are described. The applicability domain is on structure-activity relationships expressed as multiple linear regressions and predictor variables are from families of structure-based…
In modern generative-AI workloads, matrix-vector/matrix-matrix multiplications (\emph{MatMul}) dominate the compute and energy cost. Achieving dramatic reductions in energy per token therefore requires a novel, specialized hardware that is…
We review Grover's algorithm by means of a detailed geometrical interpretation and a worked out example. Some basic concepts of Quantum Mechanics and quantum circuits are also reviewed. This work is intended for non-specialists which have…
The atomistic modeling of amorphous materials requires structure sizes and sampling statistics that are challenging to achieve with first-principles methods. Here, we propose a methodology to speed up the sampling of amorphous and…
Anytime heuristic search algorithms try to find a (potentially suboptimal) solution as quickly as possible and then work to find better and better solutions until an optimal solution is obtained or time is exhausted. The most widely-known…
Withdrawn by the author due to irreparable errors. We present a quantum algorithm that in the black-box model performs a search in an ordered list of N elements. Using 3/4 log N + O(1) queries, it achieves a success probability of at least…
Structure prediction has become a key task of the modern atomistic sciences, and depends on the rapid and reliable computation of the energy landscape. First principles density functional based calculations are highly reliable, faithfully…