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

Nature communications, 2019-07, Vol.10 (1), p.2903-8, Article 2903

2019

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

Journal of chemical information and modeling, 2020-07, Vol.60 (7), p.3408-3415

2020

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Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning

Journal of chemical theory and computation, 2015-04, Vol.11 (4), p.1864-1874

2015

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Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

Chemical reviews, 2020-02, Vol.120 (4), p.2215-2287

2020

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Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials

Accounts of chemical research, 2014-04, Vol.47 (4), p.1155-1164

2014

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

Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4192-4202

2020

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Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores

The journal of physical chemistry letters, 2017-07, Vol.8 (13), p.3020-3031

2017

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Less is more: Sampling chemical space with active learning

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241733-241733

2018

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Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation

Journal of chemical theory and computation, 2014-03, Vol.10 (3), p.1341-1352

2014

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MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

Journal of chemical theory and computation, 2012-09, Vol.8 (9), p.3314-3321

2012

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Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules

The Journal of chemical physics, 2012-07, Vol.137 (1), p.014512-014512

2012

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ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules

Scientific data, 2017-12, Vol.4 (1), p.170193-170193, Article 170193

2017

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Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks

Journal of chemical theory and computation, 2018-09, Vol.14 (9), p.4687-4698

2018

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pH-Dependent Conformational Changes Lead to a Highly Shifted pK a for a Buried Glutamic Acid Mutant of SNase

The journal of physical chemistry. B, 2020-12, Vol.124 (49), p.11072-11080

2020

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pH-Dependent Conformational Changes Lead to a Highly Shifted pKa for a Buried Glutamic Acid Mutant of SNase

The journal of physical chemistry. B, 2020-12, Vol.124 (49), p.11072-11080

2020

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Discovering a Transferable Charge Assignment Model Using Machine Learning

The journal of physical chemistry letters, 2018-08, Vol.9 (16), p.4495-4501

2018

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Nonadiabatic excited-state molecular dynamics: treatment of electronic decoherence

The Journal of chemical physics, 2013-06, Vol.138 (22), p.224111-224111

2013

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QSAR without borders

Chemical Society reviews, 2020-06, Vol.49 (11), p.3525-3564

2020

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pH-Dependent Conformational Changes Lead to a Highly Shifted p K a for a Buried Glutamic Acid Mutant of SNase

The journal of physical chemistry. B, 2020-12, Vol.124 (49), p.11072-11080

2020

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Rationalizing the pH-Activity Response of Escherichia Coli Glycinamide Ribonucleotide Transformylase Through Computational Methods

The journal of physical chemistry. B, 2020-06

2020

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Retraction of “Rationalizing the pH–Activity Response of Escherichia coli Glycinamide Ribonucleotide Transformylase through Computational Methods”

The journal of physical chemistry. B, 2020-06, Vol.124 (24), p.5091-5091

2020

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Transforming Computational Drug Discovery with Machine Learning and AI

ACS medicinal chemistry letters, 2018-11, Vol.9 (11), p.1065-1069

2018

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NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

Journal of chemical theory and computation, 2020-09, Vol.16 (9), p.5771-5783

2020

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The generalized Boltzmann distribution is the only distribution in which the Gibbs-Shannon entropy equals the thermodynamic entropy

The Journal of chemical physics, 2019-07, Vol.151 (3), p.034113-034113

2019

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GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features

Journal of chemical information and modeling, 2018-10, Vol.58 (10), p.2043-2050

2018

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

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

Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials

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

Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores

Less is more: Sampling chemical space with active learning

Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules

ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules

Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks

pH-Dependent Conformational Changes Lead to a Highly Shifted pK a for a Buried Glutamic Acid Mutant of SNase

pH-Dependent Conformational Changes Lead to a Highly Shifted pKa for a Buried Glutamic Acid Mutant of SNase

Discovering a Transferable Charge Assignment Model Using Machine Learning

Nonadiabatic excited-state molecular dynamics: treatment of electronic decoherence

QSAR without borders

pH-Dependent Conformational Changes Lead to a Highly Shifted p K a for a Buried Glutamic Acid Mutant of SNase

Rationalizing the pH-Activity Response of Escherichia Coli Glycinamide Ribonucleotide Transformylase Through Computational Methods

Retraction of “Rationalizing the pH–Activity Response of Escherichia coli Glycinamide Ribonucleotide Transformylase through Computational Methods”

Transforming Computational Drug Discovery with Machine Learning and AI

NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

The generalized Boltzmann distribution is the only distribution in which the Gibbs-Shannon entropy equals the thermodynamic entropy

GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features

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