相关论文: Molecular geometry optimization with a genetic alg…
Optimizing chemical properties is a challenging task due to the vastness and complexity of chemical space. Here, we present a generative energy-based architecture for implicit chemical property optimization, designed to efficiently generate…
This paper addresses the path selection problem from a known sender to the receiver. The proposed work shows path selection using genetic algorithm(GA)and simulated annealing (SA) approaches. In genetic algorithm approach, the multi point…
Quantum algorithms are emerging tools in the design of functional materials due to their powerful solution space search capability. How to balance the high price of quantum computing resources and the growing computing needs has become an…
We return to the geometry optimization problem of Lennard-Jones clusters to analyze the performance dependence of "cut and splice" genetic algorithms (GAs) on the employed population size. We generally find that admixing twinning mutation…
Quantum computing can empower machine learning models by enabling kernel machines to leverage quantum kernels for representing similarity measures between data. Quantum kernels are able to capture relationships in the data that are not…
We propose an algorithm for clustering high dimensional data. If $P$ features for $N$ objects are represented in an $N\times P$ matrix ${\bf X}$, where $N\ll P$, the method is based on exploiting the cluster-dependent structure of the…
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 introduce an optimization algorithm for resource allocation in the LIPI Public Cluster to optimize its usage according to incoming requests from users. The tool is an extended and modified genetic algorithm developed to match specific…
We present the implementation of GAtor, a massively parallel, first principles genetic algorithm (GA) for molecular crystal structure prediction. GAtor is written in Python and currently interfaces with the FHI-aims code to perform local…
Optimizing a neural network's performance is a tedious and time taking process, this iterative process does not have any defined solution which can work for all the problems. Optimization can be roughly categorized into - Architecture and…
A probabilistic clustering algorithm is proposed for the analysis of forensic DNA mixtures in which individual cells are isolated and short tandem repeats are amplified using the polymerase chain reaction to generate single cell…
We present a detailed study of the performance and reliability of design procedures based on energy minimization. The analysis is carried out for model proteins where exact results can be obtained through exhaustive enumeration. The…
A frame is a generalization of a basis of a vector space to a redundant overspanning set whose vectors are linearly dependent. Frames find applications in signal processing and quantum information theory. We present a genetic algorithm that…
We develop algorithms capable of tackling robust black-box optimisation problems, where the number of model runs is limited. When a desired solution cannot be implemented exactly the aim is to find a robust one, where the worst case in an…
We present a high-throughput, end-to-end pipeline for organic crystal structure prediction (CSP) -- the problem of identifying the stable crystal structures that will form from a given molecule based only on its molecular composition. Our…
In this research, we investigate the possibility of applying a search strategy to genetic algorithms to explore the entire genetic tree structure. Several methods aid in performing tree searches; however, simpler algorithms such as…
Proton therapy is a modality in fast development. Characterized by a maximum dose deposition at the end of the proton trajectory followed by a sharp fall-off, proton beams can deliver a highly conformal dose to the tumor while sparing…
We present population synthesis modeling of the X-ray background with genetic algorithm - based optimization method. In our models the best fit could be achieved for lower values of high-energy exponential cut-off (~ 170 keV) and larger…
Resource constrained job scheduling is a hard combinatorial optimisation problem that originates in the mining industry. Off-the-shelf solvers cannot solve this problem satisfactorily in reasonable timeframes, while other solution methods…
Global Optimization with First-principles Energy Expressions (GOFEE) is an efficient method for identifying low energy structures in computationally expensive energy landscapes such as the ones described by density functional theory (DFT),…