William H. Green Jr.

According to our database, William H. Green Jr. authored at least 29 papers between 2003 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2024

Chemprop: A Machine Learning Package for Chemical Property Prediction.

Esther Heid, Kevin P. Greenman, Yunsie Chung, Shih-Cheng Li, David E. Graff, Florence H. Vermeire, Haoyang Wu, William H. Green Jr., Charles McGill

J. Chem. Inf. Model., January, 2024

2023

Comment on 'Physics-based representations for machine learning properties of chemical reactions'.

Kevin A. Spiekermann, Thijs Stuyver, Lagnajit Pattanaik, William H. Green Jr.

Mach. Learn. Sci. Technol., December, 2023

Machine Learning Validation via Rational Dataset Sampling with astartes.

Jackson W. Burns, Kevin A. Spiekermann, Himaghna Bhattacharjee, Dionisios G. Vlachos, William H. Green Jr.

J. Open Source Softw., November, 2023

Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning.

Sayandeep Biswas, Yunsie Chung, Josephine Ramirez, Haoyang Wu, William H. Green Jr.

J. Chem. Inf. Model., August, 2023

Characterizing Uncertainty in Machine Learning for Chemistry.

Esther Heid, Charles McGill, Florence H. Vermeire, William H. Green Jr.

J. Chem. Inf. Model., July, 2023

2022

RMG Database for Chemical Property Prediction.

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.

J. Chem. Inf. Model., 2022

Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications.

Esther Heid, Jiannan Liu, Andrea Aude, William H. Green Jr.

J. Chem. Inf. Model., 2022

Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction.

Esther Heid, William H. Green Jr.

J. Chem. Inf. Model., 2022

Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy.

Yunsie Chung, Florence H. Vermeire, Haoyang Wu, Pierre J. Walker, Michael H. Abraham, William H. Green Jr.

J. Chem. Inf. Model., 2022

2021

Predicting Infrared Spectra with Message Passing Neural Networks.

Charles McGill, Michael Forsuelo, Yanfei Guan, William H. Green Jr.

J. Chem. Inf. Model., 2021

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation.

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.

J. Chem. Inf. Model., 2021

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates.

Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green Jr.

J. Chem. Inf. Model., 2021

GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles.

Octavian Ganea, Lagnajit Pattanaik, Connor W. Coley, Regina Barzilay, Klavs F. Jensen, William H. Green Jr., Tommi S. Jaakkola

Proceedings of the Advances in Neural Information Processing Systems 34: Annual Conference on Neural Information Processing Systems 2021, 2021

2020

Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction.

Gabriele Scalia, Colin A. Grambow, Barbara Pernici, Yi-Pei Li, William H. Green Jr.

J. Chem. Inf. Model., 2020

Message Passing Networks for Molecules with Tetrahedral Chirality.

Lagnajit Pattanaik, Octavian-Eugen Ganea, Ian Coley, Klavs F. Jensen, William H. Green Jr., Connor W. Coley

CoRR, 2020

2019

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application.

Connor W. Coley, William H. Green Jr., Klavs F. Jensen

J. Chem. Inf. Model., 2019

Evaluating Scalable Uncertainty Estimation Methods for DNN-Based Molecular Property Prediction.

Gabriele Scalia, Colin A. Grambow, Barbara Pernici, Yi-Pei Li, William H. Green Jr.

CoRR, 2019

Scalability strategies for automated reaction mechanism generation.

Agnes Jocher, Nick M. Vandewiele, Kehang Han, Mengjie Liu, Connie W. Gao, Ryan J. Gillis, William H. Green Jr.

Comput. Chem. Eng., 2019

2018

SCScore: Synthetic Complexity Learned from a Reaction Corpus.

Connor W. Coley, Luke Rogers, William H. Green Jr., Klavs F. Jensen

J. Chem. Inf. Model., 2018

2017

Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction.

Connor W. Coley, Regina Barzilay, William H. Green Jr., Tommi S. Jaakkola, Klavs F. Jensen

J. Chem. Inf. Model., August, 2017

On-the-fly pruning for rate-based reaction mechanism generation.

Kehang Han, William H. Green Jr., Richard H. West

Comput. Chem. Eng., 2017

2016

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms.

Connie W. Gao, Joshua W. Allen, William H. Green Jr., Richard H. West

Comput. Phys. Commun., 2016

2013

Balanced Splitting and Rebalanced Splitting.

Raymond L. Speth, William H. Green Jr., Shev MacNamara, Gilbert Strang

SIAM J. Numer. Anal., 2013

Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation.

Gregory R. Magoon, William H. Green Jr.

Comput. Chem. Eng., 2013

2005

Global solution of semi-infinite programs.

B. Bhattacharjee, Panayiotis Lemonidis, William H. Green Jr., Paul I. Barton

Math. Program., 2005

Interval Methods for Semi-Infinite Programs.

Binita Bhattacharjee, William H. Green Jr., Paul I. Barton

Comput. Optim. Appl., 2005

A Collaborative Informatics Infrastructure for Multi-Scale Science.

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

Clust. Comput., 2005

2004

A Collaborative Informatics Infrastructure for Multi-scale Science.

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

Proceedings of the 2nd International Workshop on Challenges of Large Applications in Distributed Environments, 2004

2003

Metadata in the Collaboratory for Multi-Scale Chemical Science.

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

Proceedings of the Supporting Communities of Discourse and Practice: Proceedings of the 2003 International Conference on Dublin Core and Metadata Applications, 2003