ReactionPredictor: Prediction of Complex Chemical Reactions at the Mechanistic Level Using Machine Learning

Matthew A. Kayala; Pierre Baldi

doi:10.1021/ci3003039

ReactionPredictor: Prediction of Complex Chemical Reactions at the Mechanistic Level Using Machine Learning

Journal of Chemical Information and Modeling ◽

10.1021/ci3003039 ◽

2012 ◽

Vol 52 (10) ◽

pp. 2526-2540 ◽

Cited By ~ 73

Author(s):

Matthew A. Kayala ◽

Pierre Baldi

Keyword(s):

Machine Learning ◽

Chemical Reactions ◽

Complex Chemical ◽

Complex Chemical Reactions

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Steric Control of Complex Chemical Reactions

10.21236/ada608820 ◽

2014 ◽

Author(s):

Kopin Liu

Keyword(s):

Chemical Reactions ◽

Complex Chemical ◽

Complex Chemical Reactions ◽

Steric Control

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Numerical integration of systems of differential equations of complex chemical reactions with any ratios of the rate constants

Transactions of the Faraday Society ◽

10.1039/tf9686401877 ◽

1968 ◽

Vol 64 ◽

pp. 1877

Author(s):

F. A. Melamed ◽

L. S. Polak ◽

Yu. L. Khait

Keyword(s):

Differential Equations ◽

Numerical Integration ◽

Chemical Reactions ◽

Rate Constants ◽

Complex Chemical ◽

Systems Of Differential Equations ◽

Complex Chemical Reactions

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Gas absorption accompanied by two step complex chemical reactions: analytical solutions for penetration theory equations and gas—liquid interface temperature rise

Chemical Engineering Science ◽

10.1016/0009-2509(72)80027-7 ◽

1972 ◽

Vol 27 (5) ◽

pp. 1171-1173 ◽

Cited By ~ 4

Author(s):

Y.T. Shah

Keyword(s):

Chemical Reactions ◽

Analytical Solutions ◽

Temperature Rise ◽

Liquid Interface ◽

Gas Absorption ◽

Interface Temperature ◽

Complex Chemical ◽

Complex Chemical Reactions

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Computational molecular technology towards macroscopic chemical phenomena-molecular control of complex chemical reactions, stereospecificity and aggregate structures

10.1063/1.4938837 ◽

2015 ◽

Author(s):

Masataka Nagaoka

Keyword(s):

Chemical Reactions ◽

Molecular Control ◽

Complex Chemical ◽

Complex Chemical Reactions ◽

Aggregate Structures

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Gas absorption accompanied by complex chemical reactions-IV

Chemical Engineering Science ◽

10.1016/0009-2509(72)85062-0 ◽

1972 ◽

Vol 27 (2) ◽

pp. 247-255 ◽

Cited By ~ 25

Author(s):

K. Onda ◽

E. Sada ◽

T. Kobayashi ◽

M. Fujine

Keyword(s):

Chemical Reactions ◽

Gas Absorption ◽

Complex Chemical ◽

Complex Chemical Reactions

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Gas Absorption with Complex Chemical Reactions

ACS Symposium Series - Chemical and Catalytic Reactor Modeling ◽

10.1021/bk-1984-0237.ch005 ◽

1984 ◽

pp. 85-94 ◽

Cited By ~ 2

Author(s):

P. A. RAMACHANDRAN

Keyword(s):

Chemical Reactions ◽

Gas Absorption ◽

Complex Chemical ◽

Complex Chemical Reactions

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Equilibrium in Complex Chemical Reactions

Physical and Chemical Equilibrium for Chemical Engineers ◽

10.1002/9781118135341.ch13 ◽

2012 ◽

pp. 243-263 ◽

Cited By ~ 1

Keyword(s):

Chemical Reactions ◽

Complex Chemical ◽

Complex Chemical Reactions

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Interval Algorithm for the Global Search of Uncertainty Domains in Simulating the Kinetics of Complex Chemical Reactions

Theoretical Foundations of Chemical Engineering ◽

10.1134/s0040579519020143 ◽

2019 ◽

Vol 53 (3) ◽

pp. 389-394

Author(s):

M. V. Sakhibgareeva

Keyword(s):

Chemical Reactions ◽

Global Search ◽

Complex Chemical ◽

Interval Algorithm ◽

Complex Chemical Reactions ◽

Kinetics Of

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Arbitrarily complex chemical reactions on particles

Water Resources Research ◽

10.1002/2016wr019368 ◽

2016 ◽

Vol 52 (11) ◽

pp. 9190-9200 ◽

Cited By ~ 27

Author(s):

David A. Benson ◽

Diogo Bolster

Keyword(s):

Chemical Reactions ◽

Complex Chemical ◽

Complex Chemical Reactions

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Simultaneous absorption of two gases accompanied by complex chemical reactions

Chemical Engineering Science ◽

10.1016/0009-2509(75)85079-2 ◽

1975 ◽

Vol 30 (11) ◽

pp. 1441-1442 ◽

Cited By ~ 1

Author(s):

R.D. Mhaskar

Keyword(s):

Chemical Reactions ◽

Complex Chemical ◽

Simultaneous Absorption ◽

Complex Chemical Reactions

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