4.8 Article

Towards universal neural network potential for material discovery applicable to arbitrary combination of 45 elements

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Materials Science, Multidisciplinary

TeaNet: Universal neural network interatomic potential inspired by iterative electronic relaxations

So Takamoto et al.

Summary: A universal interatomic potential is urgently needed in computational materials science to model an arbitrary set of chemical elements. In this study, a new architecture called tensor embedded atom network (TeaNet) is proposed, which incorporates graph convolution neural network (GCN) to represent the iterative propagation of rank >= 2 tensor information. The results show that TeaNet can satisfactorily simulate arbitrary structures and reactions involving the first 18 elements on the periodic table, including C-H molecular structures, metals, amorphous SiO2, and water.

COMPUTATIONAL MATERIALS SCIENCE (2022)

Article Chemistry, Physical

Open Catalyst 2020 (OC20) Dataset and Community Challenges

Lowik Chanussot et al.

Summary: The OC20 dataset provides rich information on catalysts, offering more data support for building machine learning models. By demonstrating the baseline with three graph neural network models, it provides a direction for further research in the catalysis community. The dataset and baseline models are provided as open resources, encouraging the community to work together to solve these important tasks.

ACS CATALYSIS (2021)

Article Chemistry, Physical

Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

Christian Devereux et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

Kamal Choudhary et al.

NPJ COMPUTATIONAL MATERIALS (2020)

Article Chemistry, Physical

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

Chi Chen et al.

CHEMISTRY OF MATERIALS (2019)

Article Chemistry, Physical

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges

Oliver T. Unke et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Chemistry, Physical

Coverage Effects in CO Dissociation on Metallic Cobalt Nanoparticles

Bart Zijlstra et al.

ACS CATALYSIS (2019)

Article Chemistry, Multidisciplinary

The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics

Kun Yao et al.

CHEMICAL SCIENCE (2018)

Article Materials Science, Multidisciplinary

NOMAD: The FAIR concept for big data-driven materials science

Claudia Draxl et al.

MRS BULLETIN (2018)

Article Chemistry, Medicinal

PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry

Maho Nakata et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)

Article Chemistry, Multidisciplinary

Order-disorder phase transitions in Au-Cu nanocubes: from nano-thermodynamics to synthesis

R. Mendoza-Cruz et al.

NANOSCALE (2017)

Article Chemistry, Multidisciplinary

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

J. S. Smith et al.

CHEMICAL SCIENCE (2017)

Article Multidisciplinary Sciences

Origin of fast ion diffusion in super-ionic conductors

Xingfeng He et al.

NATURE COMMUNICATIONS (2017)

Article Multidisciplinary Sciences

Machine learning of accurate energy-conserving molecular force fields

Stefan Chmiela et al.

SCIENCE ADVANCES (2017)

Article Chemistry, Multidisciplinary

The Cambridge Structural Database

Colin R. Groom et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)

Article Energy & Fuels

Hydrate-melt electrolytes for high-energy-density aqueous batteries

Yuki Yamada et al.

NATURE ENERGY (2016)

Review Chemistry, Physical

The ReaxFF reactive force-field: development, applications and future directions

Thomas P. Senftle et al.

NPJ COMPUTATIONAL MATERIALS (2016)

Review Chemistry, Multidisciplinary

The Chemical Space Project

Jean-Louis Reymond

ACCOUNTS OF CHEMICAL RESEARCH (2015)

Article Chemistry, Physical

Fischer-Tropsch synthesis over alumina supported cobalt catalyst: Effect of promoter addition

Katsuya Shimura et al.

APPLIED CATALYSIS A-GENERAL (2015)

Article Materials Science, Multidisciplinary

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

Scott Kirklin et al.

npj Computational Materials (2015)

Article Chemistry, Multidisciplinary

Gold Copper Nano-Alloy, Tumbaga, in the Era of Nano: Phase Diagram and Segregation

Gregory Guisbiers et al.

NANO LETTERS (2014)

Article Multidisciplinary Sciences

Quantum chemistry structures and properties of 134 kilo molecules

Raghunathan Ramakrishnan et al.

SCIENTIFIC DATA (2014)

Review Multidisciplinary Sciences

The Chemistry and Applications of Metal-Organic Frameworks

Hiroyasu Furukawa et al.

SCIENCE (2013)

Article Materials Science, Multidisciplinary

AFLOW: An automatic framework for high-throughput materials discovery

Stefano Curtarolo et al.

COMPUTATIONAL MATERIALS SCIENCE (2012)

Article Computer Science, Interdisciplinary Applications

VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron

M. Hutchinson et al.

COMPUTER PHYSICS COMMUNICATIONS (2012)

Article Chemistry, Medicinal

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

Lars Ruddigkeit et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Chemistry, Multidisciplinary

Accelerating VASP electronic structure calculations using graphic processing units

Mohamed Hacene et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Physics, Multidisciplinary

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

Matthias Rupp et al.

PHYSICAL REVIEW LETTERS (2012)

Article Chemistry, Multidisciplinary

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data

Koichi Momma et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2011)

Article Chemistry, Physical

Accurate and efficient algorithm for Bader charge integration

Min Yu et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Physics, Multidisciplinary

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

Albert P. Bartok et al.

PHYSICAL REVIEW LETTERS (2010)

Article Chemistry, Physical

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

Jeng-Da Chai et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Chemistry, Multidisciplinary

Improved grid-based algorithm for Bader charge allocation

Edward Sanville et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

Article Materials Science, Multidisciplinary

A fast and robust algorithm for Bader decomposition of charge density

Graeme Henkelman et al.

COMPUTATIONAL MATERIALS SCIENCE (2006)

Article Materials Science, Multidisciplinary

Oxidation energies of transition metal oxides within the GGA+U framework

Lei Wang et al.

PHYSICAL REVIEW B (2006)

Article Electrochemistry

Li conductivity in LixMPO4 (M = Mn, Fe, Co, Ni) olivine materials

D Morgan et al.

ELECTROCHEMICAL AND SOLID STATE LETTERS (2004)

Article Chemistry, Applied

The Fischer-Tropsch process: 1950-2000

ME Dry

CATALYSIS TODAY (2002)

Article Chemistry, Physical

ReaxFF: A reactive force field for hydrocarbons

ACT van Duin et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Article Chemistry, Physical

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

G Henkelman et al.

JOURNAL OF CHEMICAL PHYSICS (2000)