Molecular Energies Derived from Deep Learning: Application to the Prediction of Formation Enthalpies Up to High Energy Compounds

Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization

(2021) Jules Leguy et al.   Journal of Cheminformatics

TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials

(2020) Xiang Gao et al.   Journal of Chemical Information and Modeling

The ORCA quantum chemistry program package

(2020) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of Energetic Material Properties from Electronic Structure Using 3D Convolutional Neural Networks

(2020) Alex D. Casey et al.   Journal of Chemical Information and Modeling

Generalized Prediction of Enthalpies of Formation Using DLPNO-CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br

(2019) Detlev Conrad Mielczarek et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Atom Pair Contribution Method: Fast and General Procedure To Predict Molecular Formation Enthalpies

(2018) Didier Mathieu   Journal of Chemical Information and Modeling

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

(2018) Yang Guo 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

Accurate or Fast Prediction of Solid-State Formation Enthalpies Using Standard Sublimation Enthalpies Derived From Geometrical Fragments

(2018) Didier André Mathieu   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods

(2018) Eugene Paulechka et al.   Journal of Chemical Theory and Computation

Sensitivity of Energetic Materials: Theoretical Relationships to Detonation Performance and Molecular Structure

(2017) Didier Mathieu   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

First-Principles Prediction of Enthalpies of Formation for Polycyclic Aromatic Hydrocarbons and Derivatives

(2015) Thomas C. Allison et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comparative Study on the Gas Phase Heats of Formation

(2015) Jun Li et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

Prediction of Gurney Parameters Based on an Analytic Description of the Expanding Products

(2014) Didier Mathieu   Journal of Energetic Materials

A method to estimate the enthalpy of formation of organic compounds with chemical accuracy

(2013) Amol S. Hukkerikar et al.   FLUID PHASE EQUILIBRIA

Random forests for feature selection in QSPR Models - an application for predicting standard enthalpy of formation of hydrocarbons

(2013) Ana L Teixeira et al.   Journal of Cheminformatics

Group-contribution+ (GC+) based estimation of properties of pure components: Improved property estimation and uncertainty analysis

(2012) Amol Shivajirao Hukkerikar et al.   FLUID PHASE EQUILIBRIA

Taming the Beast: Measurement of the Enthalpies of Combustion and Formation of Triacetone Triperoxide (TATP) and Diacetone Diperoxide (DADP) by Oxygen Bomb Calorimetry

(2012) Alessandro E. Contini et al.   PROPELLANTS EXPLOSIVES PYROTECHNICS

Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations

(2009) Edward F. C. Byrd et al.   JOURNAL OF PHYSICAL CHEMISTRY A