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

Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting…

Existing approaches of prescriptive analytics -- where inputs of an optimization model can be predicted by leveraging covariates in a machine learning model -- often attempt to optimize the mean value of an uncertain objective. However,…

Machine learning algorithms often take inspiration from established results and knowledge from statistical physics. A prototypical example is the Boltzmann machine algorithm for supervised learning, which utilizes knowledge of classical…

We introduce a representation of any atom in any chemical environment for the generation of efficient quantum machine learning (QML) models of common electronic ground-state properties. The representation is based on scaled distribution…

Discovery of microRNAs (miRNAs) relies on predictive models for characteristic features from miRNA precursors (pre-miRNAs). The short length of miRNA genes and the lack of pronounced sequence features complicate this task. To accommodate…

A coreset is a subset of the training set, using which a machine learning algorithm obtains performances similar to what it would deliver if trained over the whole original data. Coreset discovery is an active and open line of research as…

Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…

Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine…

As the size and richness of available datasets grow larger, the opportunities for solving increasingly challenging problems with algorithms learning directly from data grow at the same pace. Consequently, the capability of learning…

Machine learning interatomic potentials (MLIPs) are routinely used atomic simulations, but generating databases of atomic configurations used in fitting these models is a laborious process, requiring significant computational and human…

We employ an evolutionary algorithm to automatically optimize different stages of a cold atom experiment without human intervention. This approach closes the loop between computer based experimental control systems and automatic real time…

Gene selection plays a pivotal role in oncology research for improving outcome prediction accuracy and facilitating cost-effective genomic profiling for cancer patients. This paper introduces two gene selection strategies for deep…

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational…

Generative modeling using samples drawn from the probability distribution constitutes a powerful approach for unsupervised machine learning. Quantum mechanical systems can produce probability distributions that exhibit quantum correlations…

We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…

Meta-learning models, or models that learn to learn, have been a long-desired target for their ability to quickly solve new tasks. Traditional meta-learning methods can require expensive inner and outer loops, thus there is demand for…

As machine learning is increasingly used to help make decisions, there is a demand for these decisions to be explainable. Arguably, the most explainable machine learning models use decision rules. This paper focuses on decision sets, a type…

The development of machine-learning models for atomic-scale simulations has benefited tremendously from the large databases of materials and molecular properties computed in the past two decades using electronic-structure calculations. More…

A great deal of effort has been devoted to discovering a particular genetic disorder, but its classification across a broad spectrum of disorder classes and types remains elusive. Early diagnosis of genetic disorders enables timely…

One of the most significant current discussions in the field of data mining is classifying imbalanced data. In recent years, several ways are proposed such as algorithm level (internal) approaches, data level (external) techniques, and…