William H. Green Jr.

Publication Activity (10 Years)

Years Active: 2003-2024
Publications (10 Years): 23

Top Topics

Ensemble Selection

Chemical Reaction

Singly Connected

Top Venues

J. Chem. Inf. Model.

Comput. Chem. Eng.

Mach. Learn. Sci. Technol.

Publications

Esther Heid, Kevin P. Greenman, Yunsie Chung, Shih-Cheng Li, David E. Graff, Florence H. Vermeire, Haoyang Wu, William H. Green Jr., Charles McGill
Chemprop: A Machine Learning Package for Chemical Property Prediction. J. Chem. Inf. Model. 64 (1) (2024)
Esther Heid, Charles McGill, Florence H. Vermeire, William H. Green Jr.
Characterizing Uncertainty in Machine Learning for Chemistry. J. Chem. Inf. Model. 63 (13) (2023)
Sayandeep Biswas, Yunsie Chung, Josephine Ramirez, Haoyang Wu, William H. Green Jr.
Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning. J. Chem. Inf. Model. 63 (15) (2023)
Jackson W. Burns, Kevin A. Spiekermann, Himaghna Bhattacharjee, Dionisios G. Vlachos, William H. Green Jr.
Machine Learning Validation via Rational Dataset Sampling with astartes. J. Open Source Softw. 8 (91) (2023)
Kevin A. Spiekermann, Thijs Stuyver, Lagnajit Pattanaik, William H. Green Jr.
Comment on 'Physics-based representations for machine learning properties of chemical reactions'. Mach. Learn. Sci. Technol. 4 (4) (2023)
Esther Heid, William H. Green Jr.
Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction. J. Chem. Inf. Model. 62 (9) (2022)
Matthew S. Johnson, Xiaorui Dong, Alon Grinberg Dana, Yunsie Chung, David Farina, Ryan J. Gillis, Mengjie Liu, Nathan W. Yee, Katrin Blondal, Emily J. Mazeau, Colin A. Grambow, A. Mark Payne, Kevin A. Spiekermann, Hao-Wei Pang, C. Franklin Goldsmith, Richard H. West, William H. Green Jr.
RMG Database for Chemical Property Prediction. J. Chem. Inf. Model. 62 (20) (2022)
Esther Heid, Jiannan Liu, Andrea Aude, William H. Green Jr.
Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications. J. Chem. Inf. Model. 62 (1) (2022)
Yunsie Chung, Florence H. Vermeire, Haoyang Wu, Pierre J. Walker, Michael H. Abraham, William H. Green Jr.
Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy. J. Chem. Inf. Model. 62 (3) (2022)
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 (2021)
Mengjie Liu, Alon Grinberg Dana, Matthew S. Johnson, Mark J. Goldman, Agnes Jocher, A. Mark Payne, Colin A. Grambow, Kehang Han, Nathan W. Yee, Emily J. Mazeau, Katrin Blondal, Richard H. West, C. Franklin Goldsmith, William H. Green Jr.
Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation. J. Chem. Inf. Model. 61 (6) (2021)
Charles McGill, Michael Forsuelo, Yanfei Guan, William H. Green Jr.
Predicting Infrared Spectra with Message Passing Neural Networks. J. Chem. Inf. Model. 61 (6) (2021)
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)
Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green Jr.
EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates. J. Chem. Inf. Model. 61 (10) (2021)
Gabriele Scalia, Colin A. Grambow, Barbara Pernici, Yi-Pei Li, William H. Green Jr.
Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction. J. Chem. Inf. Model. 60 (6) (2020)
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 (2020)
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) (2019)
Gabriele Scalia, Colin A. Grambow, Barbara Pernici, Yi-Pei Li, William H. Green Jr.
Evaluating Scalable Uncertainty Estimation Methods for DNN-Based Molecular Property Prediction. CoRR (2019)
Agnes Jocher, Nick M. Vandewiele, Kehang Han, Mengjie Liu, Connie W. Gao, Ryan J. Gillis, William H. Green Jr.
Scalability strategies for automated reaction mechanism generation. Comput. Chem. Eng. 131 (2019)
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) (2018)
Kehang Han, William H. Green Jr., Richard H. West
On-the-fly pruning for rate-based reaction mechanism generation. Comput. Chem. Eng. 100 (2017)
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) (2017)
Connie W. Gao, Joshua W. Allen, William H. Green Jr., Richard H. West
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms. Comput. Phys. Commun. 203 (2016)
Gregory R. Magoon, William H. Green Jr.
Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation. Comput. Chem. Eng. 52 (2013)
Raymond L. Speth, William H. Green Jr., Shev MacNamara, Gilbert Strang
Balanced Splitting and Rebalanced Splitting. SIAM J. Numer. Anal. 51 (6) (2013)
B. Bhattacharjee, Panayiotis Lemonidis, William H. Green Jr., Paul I. Barton
Global solution of semi-infinite programs. Math. Program. 103 (2) (2005)
Binita Bhattacharjee, William H. Green Jr., Paul I. Barton
Interval Methods for Semi-Infinite Programs. Comput. Optim. Appl. 30 (1) (2005)
James D. Myers, Thomas C. Allison, Sandra Bittner, Brett T. Didier, Michael Frenklach, William H. Green Jr., Yen-Ling Ho, John C. Hewson, Wendy S. Koegler, Carina Lansing, David Leahy, Michael Lee, Renata McCoy, Michael Minkoff, Sandeep Nijsure, Gregor von Laszewski, David Montoya, Luwi Oluwole, Carmen M. Pancerella, Reinhardt Pinzon, William Pitz, Larry A. Rahn, Branko Ruscic, Karen Schuchardt, Eric G. Stephan, Al Wagner, Theresa L. Windus, Christine L. Yang
A Collaborative Informatics Infrastructure for Multi-Scale Science. Clust. Comput. 8 (4) (2005)
James D. Myers, Thomas C. Allison, Sandra Bittner, Brett T. Didier, Michael Frenklach, William H. Green Jr., Yen-Ling Ho, John C. Hewson, Wendy S. Koegler, Carina Lansing, David Leahy, Michael Lee, Renata McCoy, Michael Minkoff, Sandeep Nijsure, Gregor von Laszewski, David Montoya, Carmen M. Pancerella, Reinhardt Pinzon, William Pitz, Larry A. Rahn, Branko Ruscic, Karen Schuchardt, Eric G. Stephan, Al Wagner, Theresa L. Windus, Christine L. Yang
A Collaborative Informatics Infrastructure for Multi-scale Science. CLADE (2004)
Carmen M. Pancerella, John C. Hewson, Wendy S. Koegler, David Leahy, Michael Lee, Larry A. Rahn, Christine L. Yang, James D. Myers, Brett T. Didier, Renata McCoy, Karen Schuchardt, Eric G. Stephan, Theresa L. Windus, Kaizar Amin, Sandra Bittner, Carina Lansing, Michael Minkoff, Sandeep Nijsure, Gregor von Laszewski, Reinhardt Pinzon, Branko Ruscic, Al Wagner, Baoshan Wang, William Pitz, Yen-Ling Ho, David Montoya, Lili Xu, Thomas C. Allison, William H. Green Jr., Michael Frenklach
Metadata in the Collaboratory for Multi-Scale Chemical Science. Dublin Core Conference (2003)