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

Quantification of “fuzzy” chemical concepts: a computational perspective

(2012) Jérôme F. Gonthier et al.   CHEMICAL SOCIETY REVIEWS

Analytical evaluation of Fukui functions and real-space linear response function

(2012) Weitao Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Higher order alchemical derivatives from coupled perturbed self-consistent field theory

(2012) Michał Lesiuk et al.   JOURNAL OF CHEMICAL PHYSICS

Optimizing transition states via kernel-based machine learning

(2012) Zachary D. Pozun et al.   JOURNAL OF CHEMICAL PHYSICS

A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP

(2012) Edmanuel Torres et al.   Journal of Physical Chemistry Letters

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

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

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   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

Path Integral Computation of Quantum Free Energy Differences Due to Alchemical Transformations Involving Mass and Potential

(2011) Alejandro Pérez et al.   Journal of Chemical Theory and Computation

The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms

(2011) Carlos Cárdenas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Support vector machine regression (LS-SVM)—an alternative to artificial neural networks (ANNs) for the analysis of quantum chemistry data?

(2011) Roman M. Balabin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

Communication: Ionization potentials in the limit of large atomic number

(2010) Lucian A. Constantin et al.   JOURNAL OF CHEMICAL PHYSICS

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

Communication: Hybrid ensembles for improved force matching

(2010) Lee-Ping Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Computing Second-Order Functional Derivatives with Respect to the External Potential

(2010) Nick Sablon et al.   Journal of Chemical Theory and Computation

A Medicinal Chemist’s Guide to Molecular Interactions

(2010) Caterina Bissantz et al.   JOURNAL OF MEDICINAL CHEMISTRY

Sequence-Dependent Configurational Entropy Change of DNA upon Intercalation

(2010) Michal Kolář et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Virtual screening: an endless staircase?

(2010) Gisbert Schneider   NATURE REVIEWS DRUG DISCOVERY

Deep, Big, Simple Neural Nets for Handwritten Digit Recognition

(2010) Dan Claudiu Cireşan et al.   NEURAL COMPUTATION

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

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

Synthesis and biological evaluation of novel benzoxazinic analogues of ellipticine

(2010) Deborah Mousset et al.   TETRAHEDRON LETTERS

Accurate ab initio energy gradients in chemical compound space

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

Ab initio molecular dynamics calculations of ion hydration free energies

(2009) Kevin Leung et al.   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

Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine Learning

(2009) Chris M. Handley et al.   Journal of Chemical Theory and Computation

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 high charge-carrier mobilities by rational design of the shape and periphery of discotics

(2009) Xinliang Feng et al.   NATURE MATERIALS

Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems

(2009) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Inverse molecular design in a tight-binding framework

(2008) Dequan Xiao et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring chemical space with discrete, gradient, and hybrid optimization methods

(2008) D. Balamurugan et al.   JOURNAL OF CHEMICAL PHYSICS

A gradient-directed Monte Carlo approach to molecular design

(2008) Xiangqian Hu et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient free energy calculations on small molecule host-guest systems-A combined linear interaction energy/one-step perturbation approach

(2008) Chris Oostenbrink   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular Design of Porphyrin-Based Nonlinear Optical Materials

(2008) Shahar Keinan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation

(2008) Marialore Sulpizi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials

(2008) O. Anatole von Lilienfeld et al.   PHYSICAL REVIEW B

Identifying the minimum-energy atomic configuration on a lattice: Lamarckian twist on Darwinian evolution

(2008) Mayeul d’Avezac et al.   PHYSICAL REVIEW B

Metadynamics Simulations of the High-Pressure Phases of Silicon Employing a High-Dimensional Neural Network Potential

(2008) Jörg Behler et al.   PHYSICAL REVIEW LETTERS