Related papers: Adaptive Genetic Algorithm for Crystal Structure P…
Traditional Genetic Algorithms (GAs) mating schemes select individuals for crossover independently of their genotypic or phenotypic similarities. In Nature, this behaviour is known as random mating. However, non-random schemes - in which…
We propose a genetic algorithm (GA) based method for modifying n-best lists produced by a machine translation (MT) system. Our method offers an innovative approach to improving MT quality and identifying weaknesses in evaluation metrics.…
The underlying structural order that transcends the liquid, glass and crystalline states is identified using an efficient genetic algorithm (GA). GA identifies the most common energetically favorable packing motif in crystalline structures…
In genome-wide association studies (GWASs), there is an increasing need for detecting the associations between a genetic variant and multiple traits. In studies of complex diseases, it is common to measure several potentially correlated…
The Gauge-Including Projector Augmented Wave (GIPAW) method, within the Density Functional Theory (DFT) Generalized Gradient Approximation (GGA) framework, is applied to compute solid state NMR parameters for $^{27}Al$ in the $\alpha$,…
We developed new modified embedded-atom method (MEAM) interatomic potentials for the Mg-Al alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy,…
Crystal structure prediction (CSP), which aims to predict the three-dimensional atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. However, given the composition in a unit…
Nigam et al. reported a genetic algorithm (GA) utilizing the SELFIES representation and also propose an adaptive, neural network-based penalty that is supposed to improve the diversity of the generated molecules. The main claims of the…
Genetic algorithms are a class of heuristic search techniques that apply basic evolutionary operators in a computational setting. We have designed a fully parallel and distributed hardware/software implementation of the generalized…
Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…
Approximate density functional theory (DFT) has become indispensable owing to its cost-accuracy trade-off in comparison to more computationally demanding but accurate correlated wavefunction theory. To date, however, no single density…
A genetic algorithm (GA) is a search-based optimization technique based on the principles of Genetics and Natural Selection. We present an algorithm which enhances the classical GA with input from quantum annealers. As in a classical GA,…
The paper describes an extension of the Liga algorithm for structure solution from atomic pair distribution function (PDF), to handle periodic crystal structures with multiple elements in the unit cell. The procedure is performed in 2…
Here, we develop a framework for the prediction and screening of native defects and functional impurities in a chemical space of Group IV, III-V, and II-VI zinc blende (ZB) semiconductors, powered by crystal Graph-based Neural Networks…
Crystal structure prediction has traditionally relied on prototype-based seeding, approaches that often bias sampling toward known low-energy basins and overlook metastable polymorphs with unconventional symmetries. Here, we introduce…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
Discovering materials with new structural chemistry is key to achieving transformative functionality. Generative artificial intelligence offers a scalable route to propose candidate crystal structures. We introduce a reliable low-cost proxy…
Genetic algorithm (GA) belongs to a class of nature-inspired evolutionary algorithms that leverage concepts from natural selection to perform optimization tasks. In cosmology, the standard method for estimating parameters is the Markov…
We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be…
Drug target binding affinity (DTA) is a key criterion for drug screening. Existing experimental methods are time-consuming and rely on limited structural and domain information. While learning-based methods can model sequence and structural…