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A graph-convolutional neural network model for the prediction of chemical reactivity.
Coley, Connor W; Jin, Wengong; Rogers, Luke; Jamison, Timothy F; Jaakkola, Tommi S; Green, William H; Barzilay, Regina; Jensen, Klavs F.
Affiliation
  • Coley CW; Department of Chemical Engineering , Massachusetts Institute of Technology , 77 Massachusetts Avenue , Cambridge , MA 02139 , USA . Email: kfjensen@mit.edu.
  • Jin W; Computer Science and Artificial Intelligence Laboratory , Massachusetts Institute of Technology , 77 Massachusetts Avenue , Cambridge , MA 02139 , USA . Email: regina@csail.mit.edu.
  • Rogers L; Department of Chemical Engineering , Massachusetts Institute of Technology , 77 Massachusetts Avenue , Cambridge , MA 02139 , USA . Email: kfjensen@mit.edu.
  • Jamison TF; Department of Chemistry , Massachusetts Institute of Technology , 77 Massachusetts Avenue , Cambridge , MA 02139 , USA.
  • Jaakkola TS; Computer Science and Artificial Intelligence Laboratory , Massachusetts Institute of Technology , 77 Massachusetts Avenue , Cambridge , MA 02139 , USA . Email: regina@csail.mit.edu.
  • Green WH; Department of Chemical Engineering , Massachusetts Institute of Technology , 77 Massachusetts Avenue , Cambridge , MA 02139 , USA . Email: kfjensen@mit.edu.
  • Barzilay R; Computer Science and Artificial Intelligence Laboratory , Massachusetts Institute of Technology , 77 Massachusetts Avenue , Cambridge , MA 02139 , USA . Email: regina@csail.mit.edu.
  • Jensen KF; Department of Chemical Engineering , Massachusetts Institute of Technology , 77 Massachusetts Avenue , Cambridge , MA 02139 , USA . Email: kfjensen@mit.edu.
Chem Sci ; 10(2): 370-377, 2019 Jan 14.
Article in En | MEDLINE | ID: mdl-30746086
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Full text: 1 Collection: 01-internacional Database: MEDLINE Type of study: Prognostic_studies / Risk_factors_studies Language: En Journal: Chem Sci Year: 2019 Document type: Article Country of publication: United kingdom
Fulltext
Add to My VHL
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Full text: 1 Collection: 01-internacional Database: MEDLINE Type of study: Prognostic_studies / Risk_factors_studies Language: En Journal: Chem Sci Year: 2019 Document type: Article Country of publication: United kingdom