Datasets
Search results
-
Dataset for "Computational Modelling and Machine Learning Approaches Towards Understanding Asymmetric Catalytic Organic Reactions"
Farrar, E. (Creator) & Grayson, M. (Supervisor), University of Bath, 12 Aug 2022
DOI: 10.15125/BATH-01148
Dataset
-
Dataset for "Comparing the Performances of Force Fields in Conformational Searching of Hydrogen Bond-Donating Catalysts"
Lewis-Atwell, T. (Creator), Townsend, P. (Creator) & Grayson, M. (Creator), University of Bath, 27 Apr 2022
DOI: 10.15125/BATH-01065
Dataset
-
Dataset for "Distortion/Interaction Analysis via Machine Learning"
Espley, S. (Creator), Allsop, S. (Creator), Buttar, D. (Supervisor), Tomasi, S. (Supervisor) & Grayson, M. (Supervisor), University of Bath, 31 Jan 2025
DOI: 10.15125/BATH-01480, https://github.com/the-grayson-group/distortion-interaction_ML
Dataset
-
Dataset for "Reformulating Reactivity Design for Data-Efficient Machine Learning"
Lewis-Atwell, T. (Creator), Beechey, D. (Creator), Şimşek, Ö. (Creator) & Grayson, M. (Creator), University of Bath, 6 Oct 2023
DOI: 10.15125/BATH-01240, https://github.com/the-grayson-group/finding_barriers
Dataset
-
Dataset for "Machine learning and semi-empirical calculations: A synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction"
Farrar, E. H. E. (Creator) & Grayson, M. N. (Creator), University of Bath, 14 Jun 2022
DOI: 10.15125/BATH-01092
Dataset
-
Dataset for "Machine learning reaction barriers in low data regimes: a horizontal and diagonal transfer learning approach"
Espley, S. (Creator), Farrar, E. (Creator), Grayson, M. (Supervisor), Tomasi, S. (Supervisor) & Buttar, D. (Supervisor), University of Bath, 31 May 2023
DOI: 10.15125/BATH-01229
Dataset