Transition-state search algorithm based on deep reinforcement learning
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DOI: 10.1093/chemle/upaf098
Abstract: We present a transition-state (TS) search algorithm based on deep reinforcement learning (DRL) that inherits two important features, namely the use of the DQN algorithm and the use of curvatures of the potential energy surfaces… read more here.
Keywords: chemistry; state search; transition state; search ... See more keywords
Transition State Search Using rPM6: Iron- and Manganese-Catalyzed Oxidation Reactions as a Test Case
Sign Up to like & getrecommendations! Published in 2018 at "Bulletin of the Chemical Society of Japan"
DOI: 10.1246/bcsj.20180119
Abstract: We present a reparameterization of PM6 (rPM6) for Fe in a similar procedure to that for Mn in our previous work [T. Saito, Y. Takano, Chem. Lett. 2017, 46, 1567]. The performance of the spin… read more here.
Keywords: state search; search using; rpm6 iron; rpm6 ... See more keywords