QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules

Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory

(2020) Derek P. Metcalf et al.   JOURNAL OF CHEMICAL PHYSICS

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

(2020) B. Hourahine et al.   JOURNAL OF CHEMICAL PHYSICS

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

(2020) Justin S. Smith et al.   Scientific Data

Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks

(2020) Martin Stöhr et al.   Journal of Physical Chemistry Letters

Reliable and practical computational description of molecular crystal polymorphs

(2019) Johannes Hoja et al.   Science Advances

Operators in quantum machine learning: Response properties in chemical space

(2019) Anders S. Christensen et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases

(2019) Yang Yang et al.   Scientific Data

Quantum Machine Learning in Chemical Compound Space

(2018) O. Anatole von Lilienfeld   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning

(2018) Tristan Bereau et al.   JOURNAL OF CHEMICAL PHYSICS

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding

(2018) Majid Mortazavi et al.   Journal of Physical Chemistry Letters

Towards exact molecular dynamics simulations with machine-learned force fields

(2018) Stefan Chmiela et al.   Nature Communications

Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels

(2017) Pavlo O. Dral et al.   JOURNAL OF CHEMICAL PHYSICS

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Machine learning molecular dynamics for the simulation of infrared spectra

(2017) Michael Gastegger et al.   Chemical Science

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Quantum-chemical insights from deep tensor neural networks

(2017) Kristof T. Schütt et al.   Nature Communications

ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules

(2017) Justin S. Smith et al.   Scientific Data

Machine learning unifies the modeling of materials and molecules

(2017) Albert P. Bartók et al.   Science Advances

Communication: Charge-population based dispersion interactions for molecules and materials

(2016) Martin Stöhr et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

(2016) Rafael Gómez-Bombarelli et al.   NATURE MATERIALS

Comparing molecules and solids across structural and alchemical space

(2016) Sandip De et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions

(2015) Marko Melander et al.   Journal of Chemical Theory and Computation

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

(2015) Katja Hansen et al.   Journal of Physical Chemistry Letters

Long-range correlation energy calculated from coupled atomic response functions

(2014) Alberto Ambrosetti et al.   JOURNAL OF CHEMICAL PHYSICS

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

(2014) Michael Gaus et al.   Journal of Chemical Theory and Computation

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

(2013) Anthony M. Reilly et al.   JOURNAL OF CHEMICAL PHYSICS

Machine learning of molecular electronic properties in chemical compound space

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

Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database

(2012) Jean-Louis Reymond et al.   ACS Chemical Neuroscience

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

Parametrization and Benchmark of DFTB3 for Organic Molecules

(2012) Michael Gaus et al.   Journal of Chemical Theory and Computation

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus 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

Confab - Systematic generation of diverse low-energy conformers

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Efficient integration for all-electron electronic structure calculation using numeric basis functions

(2009) V. Havu et al.   JOURNAL OF COMPUTATIONAL 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

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS