Transition-Metal Interlink Neural Network: Machine Learning of 2D Metal–Organic Frameworks with High Magnetic Anisotropy

Machine Learning Study of the Magnetic Ordering in 2D Materials

(2022) Carlos Mera Acosta et al.   ACS Applied Materials & Interfaces

In-Situ Manipulation of the Magnetic Anisotropy of Single Mn Atom via Molecular Ligands

(2021) Peng Cheng et al.   NANO LETTERS

Metal–Organic Framework Magnets

(2020) Agnes E. Thorarinsdottir et al.   CHEMICAL REVIEWS

Quantum Chemistry in the Age of Machine Learning

(2020) Pavlo O. Dral   Journal of Physical Chemistry Letters

Progress in Computational and Machine-Learning Methods for Heterogeneous Small-Molecule Activation

(2020) Geun Ho Gu et al.   ADVANCED MATERIALS

Coupling a Crystal Graph Multilayer Descriptor to Active Learning for Rapid Discovery of 2D Ferromagnetic Semiconductors/Half‐Metals/Metals

(2020) Shuaihua Lu et al.   ADVANCED MATERIALS

Rational design of 2D organic magnets with giant magnetic anisotropy based on two-coordinate 5d transition metals

(2020) Jianpei Xing et al.   APL Materials

Data-driven studies of magnetic two-dimensional materials

(2020) Trevor David Rhone et al.   Scientific Reports

Stability and NMR Chemical Shift of Amorphous Precursors of Methane Hydrate: Insights from Dispersion-Corrected Density Functional Theory Calculations Combined with Machine Learning

(2020) Keyao Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ferromagnetic van der Waals Crystal VI3

(2019) Shangjie Tian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accelerating the discovery of hidden two-dimensional magnets using machine learning and first principle calculations

(2018) Itsuki Miyazato et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

(2018) Tian Xie et al.   PHYSICAL REVIEW LETTERS

Toward Predicting Efficiency of Organic Solar Cells via Machine Learning and Improved Descriptors

(2018) Harikrishna Sahu et al.   Advanced Energy Materials

Giant magnetic anisotropy of a two-dimensional metal–dicyanoanthracene framework

(2018) Yun Zhang et al.   Nanoscale

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

Accelerated discovery of stable lead-free hybrid organic-inorganic perovskites via machine learning

(2018) Shuaihua Lu et al.   Nature Communications

Machine Learning Approach for Data Analysis of Magnetic Orbital Moments and Magnetocrystalline Anisotropy in Transition-Metal Thin Films on MgO(001)

(2018) Kohei Hayashi et al.   JOURNAL OF ELECTRONIC MATERIALS

Magnetism of 4f-atoms adsorbed on metal and graphene substrates

(2018) A.B. Shick et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Prediction of huge magnetic anisotropies in 5d transition metallocenes

(2017) Peng Wang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

High temperature ferromagnetism in π-conjugated two-dimensional metal–organic frameworks

(2017) Wenbin Li et al.   Chemical Science

Chemically Engineering Magnetic Anisotropy of 2D Metalloporphyrin

(2017) Peng Wang et al.   Advanced Science

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Spin-polarized Dirac cones and topological nontriviality in a metal–organic framework Ni2C24S6H12

(2016) Lin Wei et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Machine Learning Energies of 2 Million Elpasolite(ABC2D6)Crystals

(2016) Felix A. Faber et al.   PHYSICAL REVIEW LETTERS

Accelerated search for materials with targeted properties by adaptive design

(2016) Dezhen Xue et al.   Nature Communications

Giant magnetic anisotropy of a 5d transition metal decorated two-dimensional polyphthalocyanine framework

(2016) Peng Wang et al.   Journal of Materials Chemistry C

Understanding kernel ridge regression: Common behaviors from simple functions to density functionals

(2015) Kevin Vu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A 2D Semiquinone Radical-Containing Microporous Magnet with Solvent-Induced Switching from Tc = 26 to 80 K

(2015) Ie-Rang Jeon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Giant magnetocrystalline anisotropy of 5d transition metal-based phthalocyanine sheet

(2015) Jian Zhou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Giant Magnetic Anisotropy of Co, Ru, and Os Adatoms on MgO (001) Surface

(2015) Xuedong Ou et al.   PHYSICAL REVIEW LETTERS

Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

(2015) Atsuto Seko et al.   PHYSICAL REVIEW LETTERS

Graphyne as a promising substrate for high density magnetic storage bits

(2015) Yun Zhang et al.   RSC Advances

Giant Magnetic Anisotropy of Transition-Metal Dimers on Defected Graphene

(2014) Jun Hu et al.   NANO LETTERS

Spin-orbit torques in Co/Pt(111) and Mn/W(001) magnetic bilayers from first principles

(2014) Frank Freimuth et al.   PHYSICAL REVIEW B

Prediction of magnetic anisotropy of 5d transition metal-doped g-C3N4

(2014) Yun Zhang et al.   Journal of Materials Chemistry C

Predicted giant magnetic anisotropy energy of highly stable Ir dimer on single-vacancy graphene

(2013) Yan Han et al.   PHYSICAL REVIEW B

Extremely large perpendicular magnetic anisotropy of an Fe(001) surface capped by5dtransition metal monolayers: A density functional study

(2013) D. Odkhuu et al.   PHYSICAL REVIEW B

Control of the Magnetism and Magnetic Anisotropy of a Single-Molecule Magnet with an Electric Field

(2013) Jun Hu et al.   PHYSICAL REVIEW LETTERS

The R3-carbon allotrope: a pathway towards glassy carbon under high pressure

(2013) Xue Jiang et al.   Scientific Reports

Strong magnetic anisotropy of chemically bound Co dimers in a graphene sheet

(2012) Hem C. Kandpal et al.   PHYSICAL REVIEW B

Magnetism of Phthalocyanine-Based Organometallic Single Porous Sheet

(2011) Jian Zhou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Polymetallic Oxalate-Based 2D Magnets: Soluble Molecular Precursors for the Nanostructuration of Magnetic Oxides

(2010) Eugenio Coronado et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Magnetic anisotropy of single Co atom on CuN surface

(2009) A. B. Shick et al.   JOURNAL OF APPLIED PHYSICS