Active learning and molecular dynamics simulations to find high melting temperature alloys

Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy

(2021) Qi-Jun Hong et al.   npj Computational Materials

Neural network reactive force field for C, H, N, and O systems

(2021) Pilsun Yoo et al.   npj Computational Materials

Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order

(2021) Sheng Yin et al.   Nature Communications

Complex strengthening mechanisms in the NbMoTaW multi-principal element alloy

(2020) Xiang-Guo Li et al.   npj Computational Materials

Model interatomic potentials for Fe–Ni–Cr–Co–Al high-entropy alloys

(2020) Diana Farkas et al.   JOURNAL OF MATERIALS RESEARCH

On-the-fly closed-loop materials discovery via Bayesian active learning

(2020) A. Gilad Kusne et al.   Nature Communications

Design of novel low-density refractory high entropy alloys for high temperature applications

(2019) Z.Q. Xu et al.   MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING

Implementation and relevance of FAIR data principles in biopharmaceutical R&D

(2019) John Wise et al.   DRUG DISCOVERY TODAY

Monte Carlo tree search for materials design and discovery

(2019) Thaer M. Dieb et al.   MRS Communications

Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials

(2019) Tatiana Kostiuchenko et al.   npj Computational Materials

Active-learning and materials design: the example of high glass transition temperature polymers

(2019) Chiho Kim et al.   MRS Communications

A Kriging-Based Approach to Autonomous Experimentation with Applications to X-Ray Scattering

(2019) Marcus M. Noack et al.   Scientific Reports

Phase prediction in high entropy alloys with a rational selection of materials descriptors and machine learning models

(2019) Yan Zhang et al.   ACTA MATERIALIA

Machine learning guided appraisal and exploration of phase design for high entropy alloys

(2019) Ziqing Zhou et al.   npj Computational Materials

Active learning of constitutive relation from mesoscopic dynamics for macroscopic modeling of non-Newtonian flows

(2018) Lifei Zhao et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments

(2018) Fang Ren et al.   Science Advances

Deep UQ: Learning deep neural network surrogate models for high dimensional uncertainty quantification

(2018) Rohit K. Tripathy et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Model interatomic potentials and lattice strain in a high-entropy alloy

(2018) Diana Farkas et al.   JOURNAL OF MATERIALS RESEARCH

From high-entropy alloys to complex concentrated alloys

(2018) Stéphane Gorsse et al.   COMPTES RENDUS PHYSIQUE

ElemNet: Deep Learning the Chemistry of Materials From Only Elemental Composition

(2018) Dipendra Jha et al.   Scientific Reports

MDTS: automatic complex materials design using Monte Carlo tree search

(2017) Thaer M. Dieb et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Phase separation of metastable CoCrFeNi high entropy alloy at intermediate temperatures

(2017) Feng He et al.   SCRIPTA MATERIALIA

Liquid phase separation and rapid dendritic growth of high-entropy CoCrCuFeNi alloy

(2016) W.L. Wang et al.   INTERMETALLICS

Acceleration of stable interface structure searching using a kriging approach

(2016) Shin Kiyohara et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

Robust structural identification via polyhedral template matching

(2016) Peter Mahler Larsen et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Accelerated search for materials with targeted properties by adaptive design

(2016) Dezhen Xue et al.   Nature Communications

Autonomy in materials research: a case study in carbon nanotube growth

(2016) Pavel Nikolaev et al.   npj Computational Materials

Adaptive Strategies for Materials Design using Uncertainties

(2016) Prasanna V. Balachandran et al.   Scientific Reports

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

(2015) A.P. Thompson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

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

(2015) Atsuto Seko et al.   PHYSICAL REVIEW LETTERS

Recovery, recrystallization, grain growth and phase stability of a family of FCC-structured multi-component equiatomic solid solution alloys

(2013) Z. Wu et al.   INTERMETALLICS

Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures

(2013) Qi-Jun Hong et al.   JOURNAL OF CHEMICAL PHYSICS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Cyber-Enabled Simulations in Nanoscale Science and Engineering

(2010) Alejandro Strachan et al.   COMPUTING IN SCIENCE & ENGINEERING

Refractory high-entropy alloys

(2010) O.N. Senkov et al.   INTERMETALLICS

Convergence properties of the expected improvement algorithm with fixed mean and covariance functions

(2010) Emmanuel Vazquez et al.   JOURNAL OF STATISTICAL PLANNING AND INFERENCE

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

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

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING