4.7 Article

Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Medicinal

Predicting Drug-Target Interaction Using a Novel Graph Neural Network with 3D Structure-Embedded Graph Representation

Jaechang Lim et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Computer Science, Artificial Intelligence

Multi-target prediction: a unifying view on problems and methods

Willem Waegeman et al.

DATA MINING AND KNOWLEDGE DISCOVERY (2019)

Article Chemistry, Multidisciplinary

Electron density learning of non-covalent systems

Alberto Fabrizio et al.

CHEMICAL SCIENCE (2019)

Article Chemistry, Physical

Hierarchical modeling of molecular energies using a deep neural network

Nicholas Lubbers et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

wACSF-Weighted atom-centered symmetry functions as descriptors in machine learning potentials

M. Gastegger et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Multidisciplinary

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

Kun Yao et al.

CHEMICAL SCIENCE (2018)

Article Chemistry, Physical

Improving the accuracy of Moller-Plesset perturbation theory with neural networks

Robert T. McGibbon et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Multidisciplinary

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

J. S. Smith et al.

CHEMICAL SCIENCE (2017)

Article Chemistry, Multidisciplinary

The Cambridge Structural Database

Colin R. Groom et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)

Review Multidisciplinary Sciences

Deep learning

Yann LeCun et al.

NATURE (2015)

Review Computer Science, Artificial Intelligence

Deep learning in neural networks: An overview

Juergen Schmidhuber

NEURAL NETWORKS (2015)

Article Chemistry, Physical

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

Trent M. Parker et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Multidisciplinary Sciences

Quantum chemistry structures and properties of 134 kilo molecules

Raghunathan Ramakrishnan et al.

SCIENTIFIC DATA (2014)

Review Chemistry, Multidisciplinary

Energy Component Analysis of π Interactions

C. David Sherrill

ACCOUNTS OF CHEMICAL RESEARCH (2013)

Article Chemistry, Medicinal

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

Lars Ruddigkeit et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Physics, Multidisciplinary

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

Matthias Rupp et al.

PHYSICAL REVIEW LETTERS (2012)

Review Chemistry, Multidisciplinary

Symmetry-adapted perturbation theory of intermolecular forces

Krzysztof Szalewicz

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Review Chemistry, Multidisciplinary

Wavefunction methods for noncovalent interactions

Edward G. Hohenstein et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Physical

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

Joerg Behler

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

Jan Rezac et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

Ewa Papajak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Multidisciplinary

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

Lorenz C. Blum et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Physics, Multidisciplinary

Generalized neural-network representation of high-dimensional potential-energy surfaces

Joerg Behler et al.

PHYSICAL REVIEW LETTERS (2007)

Review Physics, Multidisciplinary

Coupled-cluster theory in quantum chemistry

Rodney J. Bartlett et al.

REVIEWS OF MODERN PHYSICS (2007)

Article Biochemistry & Molecular Biology

Role of non-covalent interactions for determining the folding rate of two-state proteins

MM Gromiha et al.

BIOPHYSICAL CHEMISTRY (2004)

Article Biochemistry & Molecular Biology

The Protein Data Bank

HM Berman et al.

NUCLEIC ACIDS RESEARCH (2000)