Fetching the paper…
Reading the bibliography…
Machine Learning (ML) models have, in contrast to their usefulness in molecular dynamics studies, had limited success as surrogate potentials for reaction barrier search.
The convergence of a class of double-rank minimization algorithms 1. general considerations
C. G. Broyden · 1970
Earlier work this paper cites.
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G. Henkelman, B. P. Uberuaga, and H. Jónsson · 2000
Earlier work this paper cites.
Self-consistent molecular-orbital methods. ix. an extended gaussian-type basis for molecular-orbital studies of organic molecules
R. Ditchfield, W. J. Hehre, and J. A. Pople · 2003
Earlier work this paper cites.
Generalized neural-network representation of high-dimensional potential-energy surfaces
J. Behler and M. Parrinello · 2007
Earlier work this paper cites.
Theoretical investigation of the dissociation dynamics of vibrationally excited vinyl bromide on an ab initio potential-energy surface obtained using modified novelty sampling and feedforward neural networks. ii. numerical application of the method
M. Malshe, L. Raff, M. Rockley, M. Hagan, P. M. Agrawal, and R. Komanduri · 2007
Earlier work this paper cites.
Systematic optimization of long-range corrected hybrid density functionals
J. D. Chai and M. Head-Gordon · 2008
Earlier work this paper cites.
Optimization methods for finding minimum energy paths
D. Sheppard, R. Terrell, and G. Henkelman · 2008
Earlier work this paper cites.
Hierarchical data format version 5, 2000-2010
The HDF Group · 2010
Earlier work this paper cites.
Enumeration of 166 billion organic small molecules in the chemical universe database gdb-17
L. Ruddigkeit, R. V. Deursen, L. C. Blum, and J. L. Reymond · 2012
Earlier work this paper cites.
Quantum chemistry structures and properties of 134 kilo molecules
R. Ramakrishnan, P. O. Dral, M. Rupp, and O. A. V. Lilienfeld · 2014
Earlier work this paper cites.
Improved initial guess for minimum energy path calculations
S. Smidstrup, A. Pedersen, K. Stokbro, and H. Jónsson · 2014
Earlier work this paper cites.
Single-ended transition state finding with the growing string method
P. M. Zimmerman · 2015
Earlier work this paper cites.
Prediction errors of molecular machine learning models lower than hybrid dft error
F. A. Faber, L. Hutchison, B. Huang, J. Gilmer, S. S. Schoenholz, G. E. Dahl, O. Vinyals, S. Kearnes, P. F. Riley, and O. A. V. Lilienfeld · 2017
Cited alongside, same era.
The atomic simulation environment—a python library for working with atoms
A. H. Larsen, J. J. Mortensen, J. Blomqvist, I. E. Castelli, R. Christensen, M. Dułak, J. Friis, M. N. Groves, B. Hammer, C. Hargus, E. D. Hermes, P. C. Jennings, P. B. Jensen, J. Kermode, J. R. Kitchin, E. L. Kolsbjerg, J. Kubal, K. Kaasbjerg, S. Lysgaard, J. B. Maronsson, T. Maxson, T. Olsen, L. Pastewka, A. Peterson, C. Rostgaard, J. SchiØtz, O. Schütt, M. Strange, K. S. Thygesen, T. Vegge, L. Vilhelmsen, M. Walter, Z. Zeng, and K. W. Jacobsen · 2017
Cited alongside, same era.
Rate coefficients of the h+ h2o2→ h2+ ho2 reaction on an accurate fundamental invariant-neural network potential energy surface
X. Lu, Q. Meng, X. Wang, B. Fu, and D. H. Zhang · 2018
Cited alongside, same era.
Less is more: Sampling chemical space with active learning
J. S. Smith, B. Nebgen, N. Lubbers, O. Isayev, and A. E. Roitberg · 2018
Cited alongside, same era.
Four generations of high-dimensional neural network potentials
J. Behler · 2021
Later among the works it cites.
Gaussian process regression for materials and molecules
V. L. Deringer, A. P. Bartók, N. Bernstein, D. M. Wilkins, M. Ceriotti, and G. Csányi · 2021
Later among the works it cites.
Software for the frontiers of quantum chemistry: An overview of developments in the q-chem 5 package
E. Epifanovsky and A. I. Krylov · 2021
Later among the works it cites.
Ab initio machine learning in chemical compound space
B. Huang and O. A. von Lilienfeld · 2021
Later among the works it cites.
Atomic structure optimization with machine-learning enabled interpolation between chemical elements
S. Kaappa, C. Larsen, and K. W. Jacobsen · 2021
Later among the works it cites.
alphaXiv searches the wider corpus for related work and actual follow-ups.
alphaXiv is searching for related work…
D. Bacciu, F. Errica, A. Micheli, and M. Podda · 2020
Cited alongside, same era.
Machine learning for the solution of the schrödinger equation
S. I. Campbell, D. B. Allan, and A. M. Barbour · 2020
Cited alongside, same era.
Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry
C. A. Grambow, L. Pattanaik, and W. H. Green · 2020
Cited alongside, same era.
Neural network potential energy surfaces for small molecules and reactions
S. Manzhos and T. Carrington Jr · 2020
Cited alongside, same era.
The orca quantum chemistry program package
F. Neese, F. Wennmohs, U. Becker, and C. Riplinger · 2020
Cited alongside, same era.
Exploring chemical compound space with quantum-based machine learning
O. A. von Lilienfeld, K. R. Müller, and A. Tkatchenko · 2020
Cited alongside, same era.
Interatomic potential model development: Finite-temperature dynamics machine learning
J. Wang, S. Shin, and S. Lee · 2020
Cited alongside, same era.
Adam: A method for stochastic optimization
D. P. Kingma and J. L. Ba
Cited in the paper.
K. T. Schütt, O. T. Unke, and M. Gastegger · 2021
Later among the works it cites.
Machine learning force fields
O. T. Unke, S. Chmiela, H. E. Sauceda, M. Gastegger, I. Poltavsky, K. T. Schutt, A. Tkatchenko, and K.-R. Muller · 2021
Later among the works it cites.
Machine learning for electronically excited states of molecules
J. Westermayr and P. Marquetand · 2021
Later among the works it cites.
Perspective on integrating machine learning into computational chemistry and materials science
J. Westermayr, M. Gastegger, K. T. Schütt, and R. J. Maurer · 2021
Later among the works it cites.
A transferable active-learning strategy for reactive molecular force fields
T. A. Young, T. Johnston-Wood, V. L. Deringer, and F. Duarte · 2021
Later among the works it cites.
Transition1x
M. Schreiner · 2022
Closest in time.