相关论文: Genetic optimization of training sets for improved…

Current quantum systems have significant limitations affecting the processing of large datasets with high dimensionality, typical of high energy physics. In the present paper, feature and data prototype selection techniques were studied to…

Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…

We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…

Automated analyses of the outcome of a simulation have been an important part of atomistic modeling since the early days, addressing the need of linking the behavior of individual atoms and the collective properties that are usually the…

Creating impact in real-world settings requires artificial intelligence techniques to span the full pipeline from data, to predictive models, to decisions. These components are typically approached separately: a machine learning model is…

Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…

Machine learning based methods have shown potential for optimizing existing molecules with more desirable properties, a critical step towards accelerating new chemical discovery. Here we propose QMO, a generic query-based molecule…

Machine-learning models that learn from data to predict how protein sequence encodes function are emerging as a useful protein engineering tool. However, when using these models to suggest new protein designs, one must deal with the vast…

Machine Learning tools are nowadays widely applied extensively to the prediction of the properties of molecular materials, using datasets extracted from high-throughput computational models. In several cases of scientific and technological…

Abstract Machine learning models, trained on data from ab initio quantum simulations, are yielding molecular dynamics potentials with unprecedented accuracy. One limiting factor is the quantity of available training data, which can be…

We employ a machine learning-enabled approach to quantum state engineering based on evolutionary algorithms. In particular, we focus on superconducting platforms and consider a network of qubits -- encoded in the states of artificial atoms…

Genetic algorithms constitute a family of black-box optimization algorithms, which take inspiration from the principles of biological evolution. While they provide a general-purpose tool for optimization, their particular instantiations can…

Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…

The incorporation of quantum ansatz with machine learning classification models demonstrates the ability to extract patterns from data for classification tasks. However, taking advantage of the enhanced computational power of quantum…

Protein fitness optimization involves finding a protein sequence that maximizes desired quantitative properties in a combinatorially large design space of possible sequences. Recent advances in steering protein generative models (e.g.,…

State selective field ionization detection techniques in physics require a specific progression through a complicated atomic state space to optimize state selectivity and overall efficiency. For large principle quantum number n, the…

Training data are usually limited or heterogeneous in many chemical and biological applications. Existing machine learning models for chemistry and materials science fail to consider generalizing beyond training domains. In this article, we…

In the majority of molecular optimization tasks, predictive machine learning (ML) models are limited due to the unavailability and cost of generating big experimental datasets on the specific task. To circumvent this limitation, ML models…

This work presents the application of the artificial neural networks, trained and structurally optimized by genetic algorithms, for modeling of crude distillation process at PKN ORLEN S.A. refinery. Models for the main fractionator…

The accuracy and complexity of machine learning algorithms based on kernel optimization are limited by the set of kernels over which they are able to optimize. An ideal set of kernels should: admit a linear parameterization (for…