Accelerated materials property predictions and design using motif-based fingerprints

Many Molecular Properties from One Kernel in Chemical Space

(2015) Raghunathan Ramakrishnan et al.   CHIMIA

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

(2015) O. Anatole von Lilienfeld et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

XSEDE: Accelerating Scientific Discovery

(2014) John Towns et al.   COMPUTING IN SCIENCE & ENGINEERING

Adaptive machine learning framework to accelerateab initiomolecular dynamics

(2014) Venkatesh Botu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Inverse quantum chemistry: Concepts and strategies for rational compound design

(2014) Thomas Weymuth et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2014) Hieu Chi Dam et al.   JOURNAL OF CHEMICAL PHYSICS

Informatics guided discovery of surface structure-chemistry relationships in catalytic nanoparticles

(2014) Antonis N. Andriotis et al.   JOURNAL OF CHEMICAL PHYSICS

Combinatorial screening for new materials in unconstrained composition space with machine learning

(2014) B. Meredig et al.   PHYSICAL REVIEW B

Computational strategies for polymer dielectrics design

(2014) C.C. Wang et al.   POLYMER

How can Databases assist with the Prediction of Chemical Compounds?

(2014) J. Christian Schön   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Rational design of all organic polymer dielectrics

(2014) Vinit Sharma et al.   Nature Communications

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

Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach

(2013) H. J. Xiang et al.   PHYSICAL REVIEW LETTERS

Discovering crystals using shape matching and machine learning

(2013) Carolyn L. Phillips et al.   Soft Matter

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

Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties

(2012) Tu Le et al.   CHEMICAL REVIEWS

From the computer to the laboratory: materials discovery and design using first-principles calculations

(2012) Geoffroy Hautier et al.   JOURNAL OF MATERIALS SCIENCE

MQSPR modeling in materials informatics: a way to shorten design cycles?

(2012) N. Sukumar et al.   JOURNAL OF MATERIALS SCIENCE

Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors

(2012) Mayeul d’Avezac 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

Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration

(2011) Saulius Gražulis et al.   NUCLEIC ACIDS RESEARCH

Alchemical derivatives of reaction energetics

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

Crystal structure prediction using the minima hopping method

(2010) Maximilian Amsler et al.   JOURNAL OF CHEMICAL PHYSICS

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Accurate ab initio energy gradients in chemical compound space

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

Discrete Optimization of Electronic Hyperpolarizabilities in a Chemical Subspace

(2009) B. Christopher Rinderspacher et al.   Journal of Chemical Theory and Computation

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

(2009) Éamonn D. Murray et al.   Journal of Chemical Theory and Computation

Kernel methods in machine learning

(2008) Thomas Hofmann et al.   ANNALS OF STATISTICS

Computational design, synthesis and biological evaluation of para-quinone-based inhibitors for redox regulation of the dual-specificity phosphatase Cdc25B

(2008) Shahar Keinan et al.   ORGANIC & BIOMOLECULAR CHEMISTRY