tag:blogger.com,1999:blog-329801097007474097.comments2024-02-26T16:00:05.922+01:00Computational Chemistry HighlightsComputational Chemistry Highlightshttp://www.blogger.com/profile/12737582958414627004noreply@blogger.comBlogger4125tag:blogger.com,1999:blog-329801097007474097.post-48932309384468988492021-08-08T10:25:55.568+02:002021-08-08T10:25:55.568+02:00Doesn't the spin symmetry break for the "...Doesn't the spin symmetry break for the "3D" ring system weaving around the C60? Sorry for layman's question.Igors Mihailovshttps://www.blogger.com/profile/08170628217666190539noreply@blogger.comtag:blogger.com,1999:blog-329801097007474097.post-88762675539428108972021-07-30T09:25:36.003+02:002021-07-30T09:25:36.003+02:00Perhaps, that they are approximations diverging wh...Perhaps, that they are approximations diverging when the molecular size increases?RCDhttps://www.blogger.com/profile/05532587166710206421noreply@blogger.comtag:blogger.com,1999:blog-329801097007474097.post-13538939713785743932021-06-30T09:45:08.139+02:002021-06-30T09:45:08.139+02:00Thank for your comment. I have updated the post ac...Thank for your comment. I have updated the post accordingly.Jan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.comtag:blogger.com,1999:blog-329801097007474097.post-75807543108956257762021-06-29T22:50:25.307+02:002021-06-29T22:50:25.307+02:00Hi Jensen,
Thanks for the nice summary.
A small ...Hi Jensen,<br /><br />Thanks for the nice summary.<br /><br />A small correction in "Bayesian optimisation (BO) is then used to identify the COF with the largest y-value, which is re-evaluated using MD." <br /><br />This is true only for the "pure exploitation" setting. BO selects the the COF with the highest utility function score by trading-off exploitation and exploration. We use expected improvement (EI) as our utility function in the experiments.Janahttps://www.blogger.com/profile/03583303931996068366noreply@blogger.com