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Chemical Science
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February 13, 2019
A graph-convolutional neural network model for the prediction of chemical reactivity
Connor W Coley, Wengong Jin, Luke Rogers, et al.
Digital Discovery
|
December 12, 2024
Rapid prediction of conformationally-dependent DFT-level descriptors using graph neural networks for carboxylic acids and alkyl amines
Brittany C Haas, Melissa A Hardy, Shree Sowndarya S V, et al.
Journal of Chemical Information and Modeling
|
May 10, 2022
Machine Learning on DNA-Encoded Library Count Data Using an Uncertainty-Aware Probabilistic Loss Function
Katherine S Lim, Andrew G Reidenbach, Bruce K Hua, et al.
ACS Central Science
|
January 1, 2024
Dataset Design for Building Models of Chemical Reactivity
Priyanka Raghavan, Brittany C Haas, Madeline E Ruos, et al.
Chemical Science
|
June 24, 2021
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors
Yanfei Guan, Connor W Coley, Haoyang Wu, et al.
Journal of the American Chemical Society
|
May 20, 2024
Incorporating Synthetic Accessibility in Drug Design: Predicting Reaction Yields of Suzuki Cross-Couplings by Leveraging AbbVie's 15-Year Parallel Library Data Set
Priyanka Raghavan, Alexander J Rago, Pritha Verma, et al.
Natural Product Reports
|
August 16, 2024
Empowering natural product science with AI: leveraging multimodal data and knowledge graphs
David Meijer, Mehdi A Beniddir, Connor W Coley, et al.
Journal of the American Chemical Society
|
November 2, 2021
The Open Reaction Database
Steven M Kearnes, Michael R Maser, Michael Wleklinski, et al.
ACS Central Science
|
March 30, 2026
Higher-Level Strategies for Computer-Aided Retrosynthesis
Jihye Roh, Joonyoung F Joung, Kevin Yu, et al.
ACS Central Science
|
October 2, 2019
BigSMILES: A Structurally-Based Line Notation for Describing Macromolecules
Tzyy-Shyang Lin, Connor W Coley, Hidenobu Mochigase, et al.
Page
of 12
Search research articles
Search
Showing results (91-100 of 113) with videos related to
Sort By:
Page
of 12
Chemical Science
|
February 13, 2019
A graph-convolutional neural network model for the prediction of chemical reactivity
Connor W Coley, Wengong Jin, Luke Rogers, et al.
Digital Discovery
|
December 12, 2024
Rapid prediction of conformationally-dependent DFT-level descriptors using graph neural networks for carboxylic acids and alkyl amines
Brittany C Haas, Melissa A Hardy, Shree Sowndarya S V, et al.
Journal of Chemical Information and Modeling
|
May 10, 2022
Machine Learning on DNA-Encoded Library Count Data Using an Uncertainty-Aware Probabilistic Loss Function
Katherine S Lim, Andrew G Reidenbach, Bruce K Hua, et al.
ACS Central Science
|
January 1, 2024
Dataset Design for Building Models of Chemical Reactivity
Priyanka Raghavan, Brittany C Haas, Madeline E Ruos, et al.
Chemical Science
|
June 24, 2021
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors
Yanfei Guan, Connor W Coley, Haoyang Wu, et al.
Journal of the American Chemical Society
|
May 20, 2024
Incorporating Synthetic Accessibility in Drug Design: Predicting Reaction Yields of Suzuki Cross-Couplings by Leveraging AbbVie's 15-Year Parallel Library Data Set
Priyanka Raghavan, Alexander J Rago, Pritha Verma, et al.
Natural Product Reports
|
August 16, 2024
Empowering natural product science with AI: leveraging multimodal data and knowledge graphs
David Meijer, Mehdi A Beniddir, Connor W Coley, et al.
Journal of the American Chemical Society
|
November 2, 2021
The Open Reaction Database
Steven M Kearnes, Michael R Maser, Michael Wleklinski, et al.
ACS Central Science
|
March 30, 2026
Higher-Level Strategies for Computer-Aided Retrosynthesis
Jihye Roh, Joonyoung F Joung, Kevin Yu, et al.
ACS Central Science
|
October 2, 2019
BigSMILES: A Structurally-Based Line Notation for Describing Macromolecules
Tzyy-Shyang Lin, Connor W Coley, Hidenobu Mochigase, et al.
Page
of 12