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React-OT: Optimal Transport for Generating Transition State in Chemical Reactions.
Chenru Duan
Guan-Horng Liu
Yuanqi Du
Tianrong Chen
Qiyuan Zhao
Haojun Jia
Carla P. Gomes
Evangelos A. Theodorou
Heather J. Kulik
Published in:
CoRR (2024)
Keyphrases
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chemical reactions
state space
asymptotically optimal
state transitions
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optimal solution
learning environment
dynamic programming
state transition
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genetic algorithm
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finding optimal