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ORCIDKlavs F. Jensen
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2020 – today
- 2022
[j10]Jiang Guo
, A. Santiago Ibanez-Lopez, Hanyu Gao, Victor Quach, Connor W. Coley, Klavs F. Jensen, Regina Barzilay:
Automated Chemical Reaction Extraction from Scientific Literature. J. Chem. Inf. Model. 62(9): 2035-2045 (2022)- [j9]Joshua L. Lansford, Brian C. Barnes, Betsy M. Rice, Klavs F. Jensen:
Building Chemical Property Models for Energetic Materials from Small Datasets Using a Transfer Learning Approach. J. Chem. Inf. Model. 62(22): 5397-5410 (2022) - 2021
- [j8]Hanyu Gao, Jean Pauphilet, Thomas J. Struble, Connor W. Coley, Klavs F. Jensen:
Direct Optimization across Computer-Generated Reaction Networks Balances Materials Use and Feasibility of Synthesis Plans for Molecule Libraries. J. Chem. Inf. Model. 61(1): 493-504 (2021) - [j7]Jiang Guo, A. Santiago Ibanez-Lopez, Hanyu Gao, Victor Quach, Connor W. Coley, Klavs F. Jensen, Regina Barzilay:
Correction to Automated Chemical Reaction Extraction from Scientific Literature. J. Chem. Inf. Model. 61(8): 4124 (2021) - [c1]Octavian Ganea, Lagnajit Pattanaik, Connor W. Coley, Regina Barzilay, Klavs F. Jensen, William H. Green Jr., Tommi S. Jaakkola:
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles. NeurIPS 2021: 13757-13769 - [i5]Octavian-Eugen Ganea, Lagnajit Pattanaik, Connor W. Coley, Regina Barzilay, Klavs F. Jensen, William H. Green Jr., Tommi S. Jaakkola:
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles. CoRR abs/2106.07802 (2021) - 2020
- [j6]Michael E. Fortunato, Connor W. Coley, Brian C. Barnes, Klavs F. Jensen:
Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning. J. Chem. Inf. Model. 60(7): 3398-3407 (2020) - [i4]Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen:
Autonomous discovery in the chemical sciences part I: Progress. CoRR abs/2003.13754 (2020) - [i3]Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen:
Autonomous discovery in the chemical sciences part II: Outlook. CoRR abs/2003.13755 (2020) - [i2]Lagnajit Pattanaik, Octavian-Eugen Ganea, Ian Coley, Klavs F. Jensen, William H. Green Jr., Connor W. Coley:
Message Passing Networks for Molecules with Tetrahedral Chirality. CoRR abs/2012.00094 (2020)
2010 – 2019
- 2019
- [j5]Connor W. Coley, William H. Green Jr., Klavs F. Jensen:
RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application. J. Chem. Inf. Model. 59(6): 2529-2537 (2019) - [j4]Kevin Yang, Kyle Swanson, Wengong Jin, Connor W. Coley, Philipp Eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian Kelley, Miriam Mathea, Andrew Palmer, Volker Settels, Tommi S. Jaakkola, Klavs F. Jensen, Regina Barzilay:
Analyzing Learned Molecular Representations for Property Prediction. J. Chem. Inf. Model. 59(8): 3370-3388 (2019) - [j3]Kevin Yang, Kyle Swanson, Wengong Jin, Connor W. Coley, Philipp Eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian Kelley, Miriam Mathea, Andrew Palmer, Volker Settels, Tommi S. Jaakkola, Klavs F. Jensen, Regina Barzilay:
Correction to Analyzing Learned Molecular Representations for Property Prediction. J. Chem. Inf. Model. 59(12): 5304-5305 (2019) - [i1]Kevin Yang, Kyle Swanson, Wengong Jin, Connor W. Coley, Philipp Eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian Kelley, Miriam Mathea, Andrew Palmer, Volker Settels, Tommi S. Jaakkola, Klavs F. Jensen, Regina Barzilay:
Are Learned Molecular Representations Ready For Prime Time? CoRR abs/1904.01561 (2019) - 2018
- [j2]Connor W. Coley, Luke Rogers, William H. Green Jr., Klavs F. Jensen:
SCScore: Synthetic Complexity Learned from a Reaction Corpus. J. Chem. Inf. Model. 58(2): 252-261 (2018) - 2017
- [j1]Connor W. Coley, Regina Barzilay, William H. Green Jr., Tommi S. Jaakkola, Klavs F. Jensen:
Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction. J. Chem. Inf. Model. 57(8): 1757-1772 (2017)
Coauthor Index
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