Data mining for materials design: A computational study of single molecule magnet

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

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

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Ligand-Driven Exchange Coupling in ${\rm Mn}_{4}$ Single-Molecule Magnets

(2011) Nguyen Anh Tuan et al.   IEEE TRANSACTIONS ON MAGNETICS

Tailoring magnetic properties in Mn4 molecules: A way to develop single-molecule magnets

(2011) Nguyen Anh Tuan et al.   JOURNAL OF APPLIED PHYSICS

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

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

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

Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine Learning

(2009) Chris M. Handley et al.   Journal of Chemical Theory and Computation

Diffusion Maps, Reduction Coordinates, and Low Dimensional Representation of Stochastic Systems

(2008) R. R. Coifman et al.   MULTISCALE MODELING & SIMULATION

A systematic study of influence of ligand substitutions on the electronic structure and magnetic properties of Mn4single-molecule magnets

(2008) Nguyen Anh Tuan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS