Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

(2013) O. Anatole von Lilienfeld   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

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

Molecular alignment as a penalized permutation Procrustes problem

(2012) Farnaz Heidar Zadeh et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Ruppet al.Reply:

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Finding Density Functionals with Machine Learning

(2012) John C. Snyder et al.   PHYSICAL REVIEW LETTERS

Comment on “Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning”

(2012) Jonathan E. Moussa   PHYSICAL REVIEW LETTERS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Collective many-body van der Waals interactions in molecular systems

(2012) R. A. DiStasio et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations

(2011) Jie Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Toward Quantitative Structure–Property Relationships for Charge Transfer Rates of Polycyclic Aromatic Hydrocarbons

(2011) Milind Misra et al.   Journal of Chemical Theory and Computation

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

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Homonuclear Molecule with a Permanent Electric Dipole Moment

(2011) W. Li et al.   SCIENCE

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

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Alchemical derivatives of reaction energetics

(2010) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

(2010) O. Anatole von Lilienfeld et al.   JOURNAL OF CHEMICAL PHYSICS

Enol Tautomers of Watson−Crick Base Pair Models Are Metastable Because of Nuclear Quantum Effects

(2010) Alejandro Pérez 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

Rotational Invariance Based on Fourier Analysis in Polar and Spherical Coordinates

(2009) Qing Wang et al.   IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE

Accurate ab initio energy gradients in chemical compound space

(2009) O. Anatole von Lilienfeld   JOURNAL OF CHEMICAL PHYSICS

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

(2009) Lorenz C. Blum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization

(2008) Shantanu Roy et al.   PHYSICAL REVIEW E