相关论文: Orbital Mixer: Using Atomic Orbital Features for B…

Glasses offer a broad range of tunable thermophysical properties that are linked to their compositions. However, it is challenging to establish a universal composition-property relation of glasses due to their enormous composition and…

Due to the lack of information such as the space environment condition and resident space objects' (RSOs') body characteristics, current orbit predictions that are solely grounded on physics-based models may fail to achieve required…

The paper explores the use of various machine learning methods to search for heterogeneous or atypical structures on astronomical maps. The study was conducted on the maps of the cosmic microwave background radiation from the Planck mission…

We present an active learning framework for efficiently generating training data for machine-learned interatomic potentials (MLIPs). The method combines local entropy-driven molecular dynamics with global dataset-aware filtering: a…

Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…

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…

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…

This work demonstrates that fine-tuning transforms foundational machine-learned interatomic potentials (MLIPs) to achieve consistent, near-ab initio accuracy across diverse architectures. Benchmarking five leading MLIP frameworks (MACE,…

Observations of molecular lines are a key tool to determine the main physical properties of prestellar cores. However, not all the information is retained in the observational process or easily interpretable, especially when a larger number…

Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…

A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…

We describe an analytical method for computing the orbital parameters of a planet from the periodogram of a radial velocity signal. The method is very efficient and provides a good approximation of the orbital parameters. The accuracy is…

Machine learning potentials (MLPs) for atomistic simulations have an enormous prospective impact on materials modeling, offering orders of magnitude speedup over density functional theory (DFT) calculations without appreciably sacrificing…

This chapter gives an overview of the core concepts of machine learning (ML) -- the use of algorithms that learn from data, identify patterns, and make predictions or decisions without being explicitly programmed -- that are relevant to…

Prediction of material property is a key problem because of its significance to material design and screening. We present a brand-new and general machine learning method for material property prediction. As a representative example, polymer…

Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…

Atomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical environment of each atom, prior to the start of self…

In recent years, the prediction of quantum mechanical observables with machine learning methods has become increasingly popular. Message-passing neural networks (MPNNs) solve this task by constructing atomic representations, from which the…

Despite their importance in a wide variety of applications, the estimation of ionization cross sections for large molecules continues to present challenges for both experiment and theory. Machine learning algorithms have been shown to be an…

We study the characteristic probability density distribution of random flat band models by machine learning. The models considered here are constructed on the basis of the molecular-orbital representation, which guarantees the existence of…