Machine learning for the structure–energy–property landscapes of molecular crystals

MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes

(2017) Sungjin Kim et al.   Journal of Chemical Information and Modeling

The many-body expansion combined with neural networks

(2017) Kun Yao et al.   JOURNAL OF CHEMICAL PHYSICS

Learning molecular energies using localized graph kernels

(2017) Grégoire Ferré et al.   JOURNAL OF CHEMICAL PHYSICS

Wavelet Scattering Regression of Quantum Chemical Energies

(2017) Matthew Hirn et al.   MULTISCALE MODELING & SIMULATION

Functional materials discovery using energy–structure–function maps

(2017) Angeles Pulido et al.   NATURE

Machine learning molecular dynamics for the simulation of infrared spectra

(2017) Michael Gastegger et al.   Chemical Science

Mapping and classifying molecules from a high-throughput structural database

(2017) Sandip De et al.   Journal of Cheminformatics

Predicted energy–structure–function maps for the evaluation of small molecule organic semiconductors

(2017) Josh E. Campbell et al.   Journal of Materials Chemistry C

Machine learning unifies the modeling of materials and molecules

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

Pharmaceutical cocrystals: along the path to improved medicines

(2016) Naga K. Duggirala et al.   CHEMICAL COMMUNICATIONS

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanes

(2016) Michael Gastegger et al.   JOURNAL OF CHEMICAL PHYSICS

Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling

(2016) David H. Case et al.   Journal of Chemical Theory and Computation

Comparing molecules and solids across structural and alchemical space

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

Accurate force fields and methods for modelling organic molecular crystals at finite temperatures

(2016) Jonas Nyman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Machine Learning Energies of 2 Million Elpasolite(ABC2D6)Crystals

(2016) Felix A. Faber et al.   PHYSICAL REVIEW LETTERS

Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol

(2016) Mariana Rossi et al.   PHYSICAL REVIEW LETTERS

Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole

(2016) Farren Curtis et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Report on the sixth blind test of organic crystal structure prediction methods

(2016) Anthony M. Reilly et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds

(2016) Maarten de Jong et al.   Scientific Reports

Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery

(2015) Edward O. Pyzer-Knapp et al.   ADVANCED FUNCTIONAL MATERIALS

Static and lattice vibrational energy differences between polymorphs

(2015) Jonas Nyman et al.   CRYSTENGCOMM

Improving the Accuracy of the Charge Transfer Integrals Obtained by Coupled Cluster Theory, MBPT(2), and TDDFT

(2015) Anton Pershin et al.   Journal of Chemical Theory and Computation

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

(2014) Adam Kubas et al.   JOURNAL OF CHEMICAL PHYSICS

Recognizing molecular patterns by machine learning: An agnostic structural definition of the hydrogen bond

(2014) Piero Gasparotto et al.   JOURNAL OF CHEMICAL PHYSICS

Accuracy and transferability of Gaussian approximation potential models for tungsten

(2014) Wojciech J. Szlachta et al.   PHYSICAL REVIEW B

Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape

(2014) Sandip De et al.   PHYSICAL REVIEW LETTERS

Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal

(2014) Anthony M. Reilly et al.   PHYSICAL REVIEW LETTERS

Metrics for measuring distances in configuration spaces

(2013) Ali Sadeghi et al.   JOURNAL OF CHEMICAL PHYSICS

Demonstrating the Transferability and the Descriptive Power of Sketch-Map

(2013) Michele Ceriotti et al.   Journal of Chemical Theory and Computation

On representing chemical environments

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

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

(2013) Anubhav Jain et al.   APL Materials

A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges

(2012) Tobias Morawietz et al.   JOURNAL OF CHEMICAL PHYSICS

The Materials Genome Initiative: One year on

(2012) Ashley White   MRS BULLETIN

Neural network interatomic potential for the phase change material GeTe

(2012) Gabriele C. Sosso et al.   PHYSICAL REVIEW B

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

A simple and robust method for the identification of π–π packing motifs of aromatic compounds

(2011) Leigh Loots et al.   CRYSTENGCOMM

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon

(2011) Sandip De et al.   PHYSICAL REVIEW LETTERS

Graph Theory MeetsAb InitioMolecular Dynamics: Atomic Structures and Transformations at the Nanoscale

(2011) Fabio Pietrucci et al.   PHYSICAL REVIEW LETTERS

Simplifying the representation of complex free-energy landscapes using sketch-map

(2011) Michele Ceriotti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Polymorphism in Molecular Solids: An Extraordinary System of Red, Orange, and Yellow Crystals

(2010) Lian Yu   ACCOUNTS OF CHEMICAL RESEARCH

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

(2010) Sarah L. Price et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Systematic determination of order parameters for chain dynamics using diffusion maps

(2010) A. L. Ferguson et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA