Adaptive machine learning framework to accelerateab initiomolecular dynamics

Applicability Domain Based on Ensemble Learning in Classification and Regression Analyses

(2014) Hiromasa Kaneko et al.   Journal of Chemical Information and Modeling

Applicability Domain Analysis (ADAN): A Robust Method for Assessing the Reliability of Drug Property Predictions

(2014) Pau Carrió et al.   Journal of Chemical Information and Modeling

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure

(2014) I E Castelli et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Proposed definition of crystal substructure and substructural similarity

(2014) Lusann Yang et al.   PHYSICAL REVIEW B

How to represent crystal structures for machine learning: Towards fast prediction of electronic properties

(2014) K. T. Schütt et al.   PHYSICAL REVIEW B

Rational design of all organic polymer dielectrics

(2014) Vinit Sharma et al.   Nature Communications

On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets

(2014) Aaron Gilad Kusne et al.   Scientific Reports

Using Random Forest To Model the Domain Applicability of Another Random Forest Model

(2013) Robert P. Sheridan   Journal of Chemical Information and Modeling

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

(2013) Katja Hansen et al.   Journal of Chemical Theory and Computation

Machine learning of molecular electronic properties in chemical compound space

(2013) Grégoire Montavon et al.   NEW JOURNAL OF PHYSICS

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

The Stuff of Dreams

(2013) Gerbrand Ceder et al.   SCIENTIFIC AMERICAN

“Property Phase Diagrams” for Compound Semiconductors through Data Mining

(2013) Srikant Srinivasan et al.   Materials

Accelerating materials property predictions using machine learning

(2013) Ghanshyam Pilania et al.   Scientific Reports

Density functional theory in materials science

(2013) Jörg Neugebauer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures

(2012) Xiuwen Zhang et al.   ADVANCED FUNCTIONAL MATERIALS

From the computer to the laboratory: materials discovery and design using first-principles calculations

(2012) Geoffroy Hautier et al.   JOURNAL OF MATERIALS SCIENCE

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Data-Driven Model for Estimation of Friction Coefficient Via Informatics Methods

(2012) Eric W. Bucholz et al.   TRIBOLOGY LETTERS

Novel approaches to multiscale modelling in materials science

(2011) J A Elliott   INTERNATIONAL MATERIALS REVIEWS

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Identifying the 'inorganic gene' for high-temperature piezoelectric perovskites through statistical learning

(2011) P. V. Balachandran et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

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

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

Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials

(2010) A. R. Oganov et al.   Reviews in Mineralogy & Geochemistry

Kernel methods in machine learning

(2008) Thomas Hofmann et al.   ANNALS OF STATISTICS

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS