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。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)
Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies
Christoph A. Bauer et al.
JOURNAL OF CHEMINFORMATICS (2019)
Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network
Roman Zubatyuk et al.
SCIENCE ADVANCES (2019)
Multi-target prediction: a unifying view on problems and methods
Willem Waegeman et al.
DATA MINING AND KNOWLEDGE DISCOVERY (2019)
Electron density learning of non-covalent systems
Alberto Fabrizio et al.
CHEMICAL SCIENCE (2019)
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning
Tristan Bereau et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Hierarchical modeling of molecular energies using a deep neural network
Nicholas Lubbers et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
wACSF-Weighted atom-centered symmetry functions as descriptors in machine learning potentials
M. Gastegger et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics
Kun Yao et al.
CHEMICAL SCIENCE (2018)
The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions
Lori A. Burns et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Improving the accuracy of Moller-Plesset perturbation theory with neural networks
Robert T. McGibbon et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
J. S. Smith et al.
CHEMICAL SCIENCE (2017)
Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes
Christopher Sutton et al.
CHEMISTRY OF MATERIALS (2016)
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
Brina Brauer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databases
Ting Gao et al.
JOURNAL OF CHEMINFORMATICS (2016)
The Cambridge Structural Database
Colin R. Groom et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)
Deep learning in neural networks: An overview
Juergen Schmidhuber
NEURAL NETWORKS (2015)
Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
Trent M. Parker et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Quantum chemistry structures and properties of 134 kilo molecules
Raghunathan Ramakrishnan et al.
SCIENTIFIC DATA (2014)
Energy Component Analysis of π Interactions
C. David Sherrill
ACCOUNTS OF CHEMICAL RESEARCH (2013)
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)
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Matthias Rupp et al.
PHYSICAL REVIEW LETTERS (2012)
Symmetry-adapted perturbation theory of intermolecular forces
Krzysztof Szalewicz
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Wavefunction methods for noncovalent interactions
Edward G. Hohenstein et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
Joerg Behler
JOURNAL OF CHEMICAL PHYSICS (2011)
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions
Ewa Papajak et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
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)
Generalized neural-network representation of high-dimensional potential-energy surfaces
Joerg Behler et al.
PHYSICAL REVIEW LETTERS (2007)
Coupled-cluster theory in quantum chemistry
Rodney J. Bartlett et al.
REVIEWS OF MODERN PHYSICS (2007)
Role of non-covalent interactions for determining the folding rate of two-state proteins
MM Gromiha et al.
BIOPHYSICAL CHEMISTRY (2004)
The Protein Data Bank
HM Berman et al.
NUCLEIC ACIDS RESEARCH (2000)