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An Open Drug Discovery Competition: Experimental Validation of…
www.tcm.phy.cam.ac.uk/~gjc29/papers/Todd20.pdf26 Nov 2021: The test set was selected to be structurally diverse,including features known to be associated with inactivity (e.g.,transposition of the northwest pendant) but also featureswhere minor variations were known ... Since the series had moved on in the -
The Journalof Chemical Physics ARTICLE scitation.org/journal/jcp…
www.tcm.phy.cam.ac.uk/~gjc29/papers/SantakConduit20.pdf23 Aug 2021: The Journalof Chemical Physics ARTICLE scitation.org/journal/jcp. Enhancing NEMD with automatic shear ratesampling to model viscosity and correctionof systematic errors in modeling density:Application to linear and light branched alkanes. Cite as: -
Machine learning predictions of superalloymicrostructure Patrick L.…
www.tcm.phy.cam.ac.uk/~gjc29/papers/TaylorConduit21.pdf28 Sep 2021: only test compositions below a certain predictederror threshold and to focus on the predictions most likely to fulfil the targettolerance in an experiment. ... an asterisk in Appendix B).In that test two thermodynamic databases were tested, TTNi8 and
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