Mapping and classifying molecules from a high-throughput structural database

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

A fingerprint based metric for measuring similarities of crystalline structures

(2016) Li Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Comparing molecules and solids across structural and alchemical space

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

Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead

(2016) M. Ropo et al.   Scientific Reports

First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids

(2016) Matti Ropo et al.   Scientific Data

Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints

(2015) Olexandr Isayev et al.   CHEMISTRY OF MATERIALS

Probing the Unfolded Configurations of a β-Hairpin Using Sketch-Map

(2015) Albert Ardevol 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

Going clean: structure and dynamics of peptides in the gas phase and paths to solvation

(2015) Carsten Baldauf et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H+vs. Ac-Lys-Ala19 + H+ and the current reach of DFT

(2015) Franziska Schubert et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Native like helices in a specially designed β peptide in the gas phase

(2015) Franziska Schubert et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Learning scheme to predict atomic forces and accelerate materials simulations

(2015) V. Botu et al.   PHYSICAL REVIEW B

Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

(2015) S. Alireza Ghasemi et al.   PHYSICAL REVIEW B

Accelerated materials property predictions and design using motif-based fingerprints

(2015) Tran Doan Huan et al.   PHYSICAL REVIEW B

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Materials Prediction via Classification Learning

(2015) Prasanna V. Balachandran et al.   Scientific Reports

A Critical Success Factor Framework for Information Quality Management

(2014) Saša Baškarada et al.   INFORMATION SYSTEMS MANAGEMENT

Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala5-LysH+

(2014) Mariana Rossi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling electronic quantum transport with machine learning

(2014) Alejandro Lopez-Bezanilla et al.   PHYSICAL REVIEW B

Machine learning for many-body physics: The case of the Anderson impurity model

(2014) Louis-François Arsenault et al.   PHYSICAL REVIEW B

Accuracy and transferability of Gaussian approximation potential models for tungsten

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

Clustering by fast search and find of density peaks

(2014) A. Rodriguez et al.   SCIENCE

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

(2014) Aaron Gilad Kusne et al.   Scientific Reports

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

Discovering Mountain Passes via Torchlight: Methods for the Definition of Reaction Coordinates and Pathways in Complex Macromolecular Reactions

(2013) Mary A. Rohrdanz et al.   Annual Review of Physical Chemistry

How Cations Change Peptide Structure

(2013) Carsten Baldauf et al.   CHEMISTRY-A EUROPEAN JOURNAL

Distributed, Concurrent, and Independent Access to Encrypted Cloud Databases

(2013) Luca Ferretti et al.   IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS

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

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

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Demonstrating the Transferability and the Descriptive Power of Sketch-Map

(2013) Michele Ceriotti 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

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

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

Accelerating materials property predictions using machine learning

(2013) Ghanshyam Pilania et al.   Scientific Reports

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

(2013) Anubhav Jain et al.   APL Materials

A simple and effective outlier detection algorithm for categorical data

(2013) Xingwang Zhao et al.   International Journal of Machine Learning and Cybernetics

The Materials Genome Initiative: One year on

(2012) Ashley White   MRS BULLETIN

Finding Density Functionals with Machine Learning

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

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Using sketch-map coordinates to analyze and bias molecular dynamics simulations

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

The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters

(2011) Sandip De et al.   JOURNAL OF CHEMICAL PHYSICS

Growth and Structural Properties of MgN(N= 10–56) Clusters: Density Functional Theory Study

(2011) Ideh Heidari et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

(2011) Johannes Hachmann et al.   Journal of Physical Chemistry Letters

Density functional investigations on structural and electronic properties of anionic and neutral sodium clusters NaN(N= 40–147): comparison with the experimental photoelectron spectra

(2011) Seyed Mohammad Ghazi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Low-energy boron fullerenes: Role of disorder and potential synthesis pathways

(2011) Pascal Pochet et al.   PHYSICAL REVIEW B

Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions

(2011) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

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

Algorithms for hierarchical clustering: an overview

(2011) Fionn Murtagh et al.   Wiley Interdisciplinary Reviews-Data Mining and Knowledge Discovery

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

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Detection of stoichiometric inconsistencies in biomolecular models

(2008) A. Gevorgyan et al.   BIOINFORMATICS

Data mining and accelerated electronic structure theory as a tool in the search for new functional materials

(2008) C. Ortiz et al.   COMPUTATIONAL MATERIALS SCIENCE