Active learning accelerates ab initio molecular dynamics on reactive energy surfaces

Machine Learning for Molecular Simulation

(2020) Frank Noé et al.   Annual Review of Physical Chemistry

Deep Learning of Activation Energies

(2020) Colin A. Grambow et al.   Journal of Physical Chemistry Letters

Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

(2020) Christian Devereux et al.   Journal of Chemical Theory and Computation

OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features

(2020) Zhuoran Qiao et al.   JOURNAL OF CHEMICAL PHYSICS

Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks

(2020) Jurgis Ruza et al.   JOURNAL OF CHEMICAL PHYSICS

Ambimodal Trispericyclic Transition State and Dynamic Control of Periselectivity

(2019) Xiao-Song Xue et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

(2019) Chi Chen et al.   CHEMISTRY OF MATERIALS

Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model

(2019) José A. Garrido Torres et al.   PHYSICAL REVIEW LETTERS

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

(2019) Justin S. Smith et al.   Nature Communications

Physically informed artificial neural networks for atomistic modeling of materials

(2019) G. P. Purja Pun et al.   Nature Communications

Autonomous discovery in the chemical sciences part I: Progress

(2019) Klavs F. Jensen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nudged Elastic Band Calculations Accelerated with Gaussian Process Regression Based on Inverse Interatomic Distances

(2019) Olli-Pekka Koistinen et al.   Journal of Chemical Theory and Computation

Coarse-graining auto-encoders for molecular dynamics

(2019) Wujie Wang et al.   npj Computational Materials

SchNet – A deep learning architecture for molecules and materials

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

Less is more: Sampling chemical space with active learning

(2018) Justin S. Smith et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamic Intermediates in the Radical Cation Diels–Alder Cycloaddition: Lifetime and Suprafacial Stereoselectivity

(2018) Jacqueline S. J. Tan et al.   ORGANIC LETTERS

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

Influence of water and enzyme SpnF on the dynamics and energetics of the ambimodal [6+4]/[4+2] cycloaddition

(2018) Zhongyue Yang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics

(2018) Kun Yao et al.   Chemical Science

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

SchNetPack: A Deep Learning Toolbox For Atomistic Systems

(2018) K. T. Schütt et al.   Journal of Chemical Theory and Computation

SAM-dependent enzyme-catalysed pericyclic reactions in natural product biosynthesis

(2017) Masao Ohashi et al.   NATURE

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Post-transition state bifurcations gain momentum – current state of the field

(2017) Stephanie R. Hare et al.   PURE AND APPLIED CHEMISTRY

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

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?

(2016) Narbe Mardirossian et al.   Journal of Chemical Theory and Computation

molSimplify: A toolkit for automating discovery in inorganic chemistry

(2016) Efthymios I. Ioannidis et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

In Silico Design of Halogen-Bonding-Based Organocatalyst for Diels–Alder Reaction, Claisen Rearrangement, and Cope-Type Hydroamination

(2016) Choon Wee Kee et al.   JOURNAL OF ORGANIC CHEMISTRY

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

Neural Networks for the Prediction of Organic Chemistry Reactions

(2016) Jennifer N. Wei et al.   ACS Central Science

A redox-flow battery with an alloxazine-based organic electrolyte

(2016) Kaixiang Lin et al.   Nature Energy

Activation of a carbonyl compound by halogen bonding

(2014) Stefan H. Jungbauer et al.   CHEMICAL COMMUNICATIONS

Improved initial guess for minimum energy path calculations

(2014) Søren Smidstrup et al.   JOURNAL OF CHEMICAL PHYSICS

Unexpected trends in halogen-bond based noncovalent adducts

(2012) Stefan M. Huber et al.   CHEMICAL COMMUNICATIONS

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

The π···π Stacking Interactions between Homogeneous Dimers of C6FxI(6–x) (x = 0, 1, 2, 3, 4, and 5): A Comparative Study with the Halogen Bond

(2012) Weizhou Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

(2011) Raphael F. Ribeiro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals

(2010) Steven E. Wheeler et al.   Journal of Chemical Theory and Computation

Diffusion Coefficients of Organic Compounds at Infinite Dilution in Mixtures Involving Associating Compounds. Experimental Determination and Modeling by Group Contribution Methods

(2008) Amor Safi et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA