相关论文: A Comprehensive Assessment and Benchmark Study of …

We investigate Machine-Learned Force Fields (MLFFs) trained on approximate Density Functional Theory (DFT) and Coupled Cluster (CC) level potential energy surfaces for the carbon diamond and lithium hydride solids. We assess the accuracy…

The polynomial machine learning potentials (MLPs) described by polynomial rotational invariants have been systematically developed for various systems and used in diverse applications in crystalline states. In this study, we systematically…

Pre-trained Language Models have emerged as promising tools for predicting molecular properties, yet their development is in its early stages, necessitating further research to enhance their efficacy and address challenges such as…

Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum…

Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…

Engineering of phonons, i.e., collective lattice vibrations in crystals, is essential for manipulating physical properties of materials such as thermal transport, electron-phonon interaction, confinement of lattice vibration, and optical…

Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses significant modeling challenges. Conventional…

We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are…

Accurately calculating energies and atomic forces with linear-scaling methods is a crucial approach to accelerating and improving molecular dynamics simulations. In this paper, we introduce HamGNN-DM, a machine learning model designed to…

Geometric machine learning models such as graph neural networks have achieved remarkable success in recent years in chemical and materials science research for applications such as high-throughput virtual screening and atomistic…

Machine-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very small section of the full space of possible input structures.…

We present a formalism for developing cyclic and helical symmetry-informed machine learned force fields (MLFFs). In particular, employing the smooth overlap of atomic positions descriptors with the polynomial kernel method, we derive cyclic…

We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine-learning (ML) in material screening and mapping energy landscape for multicomponent systems. These new descriptors allow…

Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…

Foundation machine learning interatomic potentials (MLIPs) are trained on overlapping chemical spaces, yet their latent representations remain model-specific. Here, we show that independently developed MLIPs exhibit statistically consistent…

Machine-learning models of atomic-scale interactions achieve the accuracy of the quantum mechanical calculations on which they are trained, but at a dramatically lower computational cost. Their predictions can be made trustworthy by…

Atomistic machine learning (ML) is a powerful tool for accurate and efficient investigation of material behavior at the atomic scale. While such models have been constructed within Cartesian space to harness geometric information and…

Machine learning potentials (MLPs) developed from extensive datasets constructed from density functional theory (DFT) calculations have become increasingly appealing for many researchers. This paper presents a framework of polynomial-based…

The design of next-generation alloys through the Integrated Computational Materials Engineering (ICME) approach relies on multi-scale computer simulations to provide thermodynamic properties when experiments are difficult to conduct.…

Large-scale pre-training methodologies for chemical language models represent a breakthrough in cheminformatics. These methods excel in tasks such as property prediction and molecule generation by learning contextualized representations of…