Found 15 results
Filters: Author is Klavs F. Jensen [Clear All Filters]
GEOMOL: Torsional Geometric Generation of Molecular 3D Conformer Ensembles. Advances in Neural Information Processing Systems. 34. 2021.
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12:2198-2208.. 2021.
Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list. Reaction Chemistry & Engineering. 5:367-376.. 2020.
Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis. Journal of Medicinal Chemistry. 63:8667–8682.. 2020.
Iterative Experimental Design Based on Active Machine Learning Reduces the Experimental Burden Associated with Reaction Screening. Reaction Chemistry & Engineering. 5:1963-1972.. 2020.
A graph-convolutional neural network model for the prediction of chemical reactivity. Chem. Sci.. 10:370-377.. 2019.
RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application. Journal of Chemical Information and Modeling. 59:2529-2537.. 2019.
A robotic platform for flow synthesis of organic compounds informed by AI planning. Science. 365(6453):eaax1566.. 2019.
Machine Learning in Computer-Aided Synthesis Planning. Accounts of Chemical Research.. 2018.
SCScore: Synthetic Complexity Learned from a Reaction Corpus. Journal of Chemical Information and Modeling.. 2018.
Computer-Assisted Retrosynthesis Based on Molecular Similarity. ACS Central Science. 3:1237.. 2017.
Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction. Journal of Chemical Information & Modeling. 57:1757-1772.. 2017.
Prediction of organic reaction outcomes using machine learning. ACS Central Science. 3:434-443.. 2017.
Continuous Thermal Oxidation of Alkenes with Nitrous Oxide in a Packed Bed Reactor. Industrial & Engineering Chemistry Research. 54:4166.. 2015.