Dataset for "Reformulating Reactivity Design for Data-Efficient Machine Learning"

1240 88 16893 3 58760 document 16893 electrophiles.zip application/zip 038c4431d73c8deb46bac5d576d09082 MD5 104365045 2023-01-25 11:43:48 https://researchdata.bath.ac.uk/1240/1/electrophiles.zip 1240 1 1 application/zip other Gaussian 16 output files for the 1000 Michael acceptor reactants, optimised at the wB97X-D/def2-TZVP level of theory with the IEFPCM(water) implicit solvent model. en public cc_by

electrophiles.zip

data 16894 2 58763 document 16894 transitionstates.zip application/zip 80d099ffabc4a816cc9e6118b6f8b1eb MD5 161333000 2023-01-25 11:46:04 https://researchdata.bath.ac.uk/1240/2/transitionstates.zip 1240 2 2 application/zip other Gaussian 16 output files for the 1000 aza-Michael addition reaction transition states, optimised at the wB97X-D/def2-TZVP level of theory with the IEFPCM(water) implicit solvent model. en public cc_by

transitionstates.zip

data 16895 2 58765 document 16895 methylamine.out text/plain 7a8d6c5ee88f7212a5ffdd0a6a21f160 MD5 115629 2023-01-25 11:57:33 https://researchdata.bath.ac.uk/1240/3/methylamine.out 1240 3 3 text/plain other Gaussian 16 output file for the methylamine nucleophile, optimised at the wB97X-D/def2-TZVP level of theory with the IEFPCM(water) implicit solvent model. en public cc_by

methylamine.out

data 16896 3 58773 document 16896 michael_structures.png image/png 0580629ea2606b31e33882df27ccd5d1 MD5 35181 2023-01-25 13:09:50 https://researchdata.bath.ac.uk/1240/4/michael_structures.png 1240 4 4 image/png other Scheme used to generate Michael acceptor structures. The functional groups next to the "R1-R3" and "R4" show which functional groups are allowed in each position. en public cc_by

michael_structures.png

documentation 16897 2 58785 document 16897 lightbox.jpg image/png 8ad35ad701020215b10ee781989e4f21 MD5 16033 2023-01-25 14:50:10 https://researchdata.bath.ac.uk/1240/5/lightbox.jpg 1240 5 5 image/png other Thumbnails conversion from other to thumbnail_lightbox en public

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http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/16896 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/16896 http://eprints.org/relation/islightboxThumbnailVersionOf https://researchdata.bath.ac.uk/id/document/16896 16898 2 58786 document 16898 preview.jpg image/png 1e83834691147436e57eccc0f335d76b MD5 9345 2023-01-25 14:50:10 https://researchdata.bath.ac.uk/1240/6/preview.jpg 1240 6 6 image/png other Thumbnails conversion from other to thumbnail_preview en public

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http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/16896 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/16896 http://eprints.org/relation/ispreviewThumbnailVersionOf https://researchdata.bath.ac.uk/id/document/16896 16899 2 58787 document 16899 medium.jpg image/png 3df07181b17929d4ba22af067b76c537 MD5 4030 2023-01-25 14:50:10 https://researchdata.bath.ac.uk/1240/7/medium.jpg 1240 7 7 image/png other Thumbnails conversion from other to thumbnail_medium en public

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http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/16896 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/16896 http://eprints.org/relation/ismediumThumbnailVersionOf https://researchdata.bath.ac.uk/id/document/16896 16900 2 58788 document 16900 small.jpg image/png 76c087a9df36505ca50a1478d22bffc3 MD5 1813 2023-01-25 14:50:10 https://researchdata.bath.ac.uk/1240/8/small.jpg 1240 8 8 image/png other Thumbnails conversion from other to thumbnail_small en public

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http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/16896 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/16896 http://eprints.org/relation/issmallThumbnailVersionOf https://researchdata.bath.ac.uk/id/document/16896 17324 2 62396 document 17324 electrophiles_pm6.zip application/zip ba21ff628e8aa4ea9d69331646a34d9b MD5 8110268 2023-08-17 14:55:38 https://researchdata.bath.ac.uk/1240/9/electrophiles_pm6.zip 1240 9 9 application/zip other Gaussian 16 output files for the 1000 Michael acceptor reactants, single-point energies using the PM6 semi-empirical method with the IEFPCM(water) implicit solvent model. en public cc_by

electrophiles_pm6.zip

data 17325 2 62398 document 17325 transitionstates_pm6.zip application/zip ef951848c5a518dd4d10558366cecdb0 MD5 9730828 2023-08-17 14:56:30 https://researchdata.bath.ac.uk/1240/10/transitionstates_pm6.zip 1240 10 10 application/zip other Gaussian 16 output files for the 1000 aza-Michael addition reaction transition states, single-point energies using the PM6 semi-empirical method with the IEFPCM(water) implicit solvent model. en public cc_by

transitionstates_pm6.zip

data 17326 2 62400 document 17326 methylamine_pm6.out text/plain 0f4a27c514ac8d9b0dfd43c8727fb163 MD5 104946 2023-08-17 14:57:13 https://researchdata.bath.ac.uk/1240/11/methylamine_pm6.out 1240 11 11 text/plain other Gaussian 16 output file for the methylamine nucleophile, optimised using the PM6 semi-empirical method with the IEFPCM(water) implicit solvent model. en public cc_by

methylamine_pm6.out

data 17327 3 62402 document 17327 catalysts_lda.zip application/zip 7be9b33d1fccf73f8f602f3c52331ce8 MD5 28018753 2023-08-17 14:58:41 https://researchdata.bath.ac.uk/1240/12/catalysts_lda.zip 1240 12 12 application/zip other Gaussian 16 output files for the Vaska's complex iridium catalysts, single-point energies at the SVWN/def2-SVP level of theory. en public cc_by

catalysts_lda.zip

data 17328 2 62404 document 17328 dihydrogen_lda.zip application/zip 8e2c4702def0c57c587373c23856b759 MD5 28950629 2023-08-17 15:01:45 https://researchdata.bath.ac.uk/1240/13/dihydrogen_lda.zip 1240 13 13 application/zip other Gaussian 16 output files for the dihydrogen activation catalyst transition states, single-point energies at the SVWN/def2-SVP level of theory. en public cc_by

dihydrogen_lda.zip

data 17329 2 62406 document 17329 h2.out text/plain e035fa278296dff6c326d94a1630cccd MD5 71902 2023-08-17 15:02:37 https://researchdata.bath.ac.uk/1240/14/h2.out 1240 14 14 text/plain other Gaussian 16 output file for the dihydrogen molecule, optimised at the SVWN/def2-SVP level of theory. en public cc_by

h2.out

data archive 13013 disk0/00/00/12/40 2023-10-06 15:56:59 2025-11-08 05:54:01 2023-10-06 15:56:59 data_collection show Lewis-Atwell Toby tla25@bath.ac.uk 0000-0002-0918-8754 University of Bath FALSE Beechey Daniel djeb20@bath.ac.uk 0000-0003-4029-3832 University of Bath FALSE Şimşek Özgür O.Simsek@bath.ac.uk 0000-0001-5449-0437 University of Bath FALSE Grayson Matthew M.N.Grayson@bath.ac.uk 0000-0003-2116-7929 University of Bath TRUE Dataset for "Reformulating Reactivity Design for Data-Efficient Machine Learning" CM0050 dept_chem dept_compsci Machine learning, Activation barriers, Guided barrier search The "electrophiles.zip" file contains the Gaussian output files for the optimised Michael acceptor structures. The "transitionstates.zip" file contains the Gaussian output files for the optimised aza-Michael addition transition state structures. The "methylamine.out" file is the Gaussian output file for the optimised methylamine nucleophile structure. The "electrophiles_pm6.zip" file contains the Gaussian output files for the PM6 single-point energies for the Michael acceptors. The "transitionstates_pm6.zip" file contains the Gaussian output files for the PM6 single-point energies for aza-Michael addtion transition states. The "methylamine_pm6.out" file is the Gaussian output file for the PM6-optimised methylamine nucleophile structure. The "catalysts_lda.zip" file contains the Gaussian output files for the single-point LDA iridium catalyst energies. The "dihydrogen_lda.zip" file contains the Gaussian output files for the single-point LDA dihydrogen activation transition state energies. The "h2.out" file is the Gaussian output file for the LDA-optimised dihydrogen molecule. This dataset contains the Gaussian 16 output files for the dataset of aza-Michael addition reactions used in the publication "Fast Identification of Reactions with Desired Barriers by Reformulating Machine Learning Activation Energies". The structures of the methylamine nucleophile, the 1000 Michael acceptor electrophiles and their 1000 transition states were all optimised at the wB97X-D/def2-TZVP level of theory with the IEFPCM(water) implicit solvent model. Before optimisation all Michael acceptors and transition states were conformationally searched using the MMFF force field in Schrödinger's MacroModel software and the lowest energy conformer was selected for DFT calculation. This dataset also contains the Gaussian 16 output files for the SVWN/def2-SVP single-point energy calculations on the dihydrogen activation catalyst and transition state structures. 2023-10-06 University of Bath public https://github.com/the-grayson-group/finding_barriers Github repository for the code used in the experiments described in the publication. RightsHolder University of Bath UK Research and Innovation https://doi.org/10.13039/100014013 EP/S023437/1 UKRI Centre for Doctoral Training in Accountable, Responsible and Transparent AI Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/W003724/1 Machine Learning and Molecular Modelling: A Synergistic Approach to Rapid Reactivity Prediction University of Bath https://doi.org/10.13039/501100000835 artai 1000 Michael acceptor structures and their transition states for their reactions with methylamine were generated according the the scheme shown in the image "michael_structures.png" using the “R-Group Creator” and “Custom R-Group Enumeration” tools from Schrödinger's Maestro. The resulting Michael acceptors and transition states were conformationally searched using Schrödinger's MacroModel with the MMFF force field and the lowest energy electrophile and transition state conformers were selected for DFT optimisation. Gaussian 16 was used to perform geometry optimisation of the selected conformers as well as the methylamine nucleophile at the wB97X-D/def-TZVP level of theory with the IEFPCM(water) solvent model. Gaussian 16 was also used to perform single-point energy calculations on the Michael acceptor and transition state structures using the PM6 semi-empirical method with the IEFPCM(water) solvent model. Gaussian 16 was used to perform single-point energy calculations at the SVWN/def2-SVP level of theory on all of the transition state and catalyst structures available from the "Vaska's space" dataset (https://doi.org/10.5683/SP2/CJS7QA). “R-Group Creator” and “Custom R-Group Enumeration” tools from Schrödinger Maestro v12.5. “Conformational Search” tool from Schrödinger MacroModel v12.9. Gaussian 16, Revision A.03 and Revision C.01. en 1 10.15125/BATH-01240 https://doi.org/10.1021/acscatal.3c02513 pub open Dataset