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。TheMolSSIQCArchiveproject: An open-source platform to compute, organize, and share quantum chemistry data
Daniel G. A. Smith et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)
PSI4 1.4: Open-source software for high-throughput quantum chemistry
Daniel G. A. Smith et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
Zachary L. Glick et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles
Max Veit et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Accurate molecular polarizabilities with coupled cluster theory and machine learning
David M. Wilkins et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2019)
PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges
Oliver T. Unke et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
Justin S. Smith et al.
NATURE COMMUNICATIONS (2019)
Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network
Roman Zubatyuk et al.
SCIENCE ADVANCES (2019)
ChEMBL: towards direct deposition of bioassay data
David Mendez et al.
NUCLEIC ACIDS RESEARCH (2019)
A survey on Image Data Augmentation for Deep Learning
Connor Shorten et al.
JOURNAL OF BIG DATA (2019)
Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes
Farnaz Heidar-Zadeh et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations
Patrick Bleiziffer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
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)
Perspective: Ab initio force field methods derived from quantum mechanics
Peng Xu 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)
SchNet - A deep learning architecture for molecules and materials
K. T. Schuett et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Less is more: Sampling chemical space with active learning
Justin S. Smith et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy
Mary J. Van Vleet et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids
Changsheng Zhang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Quantum-chemical insights from deep tensor neural networks
Kristof T. Schuett et al.
NATURE COMMUNICATIONS (2017)
Machine learning of accurate energy-conserving molecular force fields
Stefan Chmiela et al.
SCIENCE ADVANCES (2017)
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
Edward Harder et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
Toon Verstraelen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Extension of the Effective Fragment Potential Method to Macromolecules
Pradeep Kumar Gurunathan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2016)
Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules
Tristan Bereau et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
Joerg Behler
JOURNAL OF CHEMICAL PHYSICS (2011)
Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions
Kanchana S. Thanthiriwatte et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Current Status of the AMOEBA Polarizable Force Field
Jay W. Ponder et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
CHARMM: The Biomolecular Simulation Program
B. R. Brooks et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
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)
Beyond point charges: Dynamic polarization from neural net predicted multipole moments
Michael G. Darley et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Intermolecular electrostatic energies using density fitting
GA Cisneros et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Learn on the fly:: A hybrid classical and quantum-mechanical molecular dynamics simulation -: art. no. 175503
G Csányi et al.
PHYSICAL REVIEW LETTERS (2004)
The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry
MS Gordon et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)