William H. Green Jr.

36 papers A* 1Journal 33Unranked 2
YearRankTypeTitle / Venue / Authors
2026 J jnl
Chemprop v2: An Efficient, Modular Machine Learning Package for Chemical Property Prediction.
J. Chem. Inf. Model.
David E. Graff, Nathan Morgan, Jackson W. Burns, Anna C. Doner, Brian Li, Shih-Cheng Li, Joel Manu, Angiras Menon, Hao-Wei Pang, Haoyang Wu, Akshat Shirish Zalte, Jonathan W. Zheng, Connor W. Coley, William H. Green Jr., Kevin P. Greenman
2025 J jnl
ASKCOS: an open source software suite for synthesis planning.
CoRR
Zhengkai Tu, Sourabh J. Choure, Mun Hong Fong, Jihye Roh, Itai Levin, Kevin Yu, Joonyoung F. Joung, Nathan Morgan, Shih-Cheng Li, Xiaoqi Sun, Huiqian Lin, Mark Murnin, Jordan P. Liles, Thomas J. Struble, Michael E. Fortunato, Mengjie Liu, William H. Green Jr., Klavs F. Jensen, Connor W. Coley
2025 J jnl
Generalizable, fast, and accurate DeepQSPR with fastprop.
J. Cheminformatics
Jackson W. Burns, William H. Green Jr.
2025 J jnl
RIGR: Resonance-Invariant Graph Representation for Molecular Property Prediction.
J. Chem. Inf. Model.
Akshat Shirish Zalte, Hao-Wei Pang, Anna C. Doner, William H. Green Jr.
2025 J jnl
p
J. Comput. Chem.
Jonathan W. Zheng, Emad Al Ibrahim, Ivari Kaljurand, Ivo Leito, William H. Green Jr.
2024 J jnl
Chemprop: A Machine Learning Package for Chemical Property Prediction.
J. Chem. Inf. Model.
Esther Heid, Kevin P. Greenman, Yunsie Chung, Shih-Cheng Li, David E. Graff, Florence H. Vermeire, Haoyang Wu, William H. Green Jr., Charles McGill
2024 J jnl
Widespread Misinterpretation of p
J. Chem. Inf. Model.
Jonathan W. Zheng, Ivo Leito, William H. Green Jr.
2023 J jnl
Characterizing Uncertainty in Machine Learning for Chemistry.
J. Chem. Inf. Model.
Esther Heid, Charles McGill, Florence H. Vermeire, William H. Green Jr.
2023 J jnl
Comment on 'Physics-based representations for machine learning properties of chemical reactions'.
Mach. Learn. Sci. Technol.
Kevin A. Spiekermann, Thijs Stuyver, Lagnajit Pattanaik, William H. Green Jr.
2023 J jnl
Machine Learning Validation via Rational Dataset Sampling with astartes.
J. Open Source Softw.
Jackson W. Burns, Kevin A. Spiekermann, Himaghna Bhattacharjee, Dionisios G. Vlachos, William H. Green Jr.
2023 J jnl
Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning.
J. Chem. Inf. Model.
Sayandeep Biswas, Yunsie Chung, Josephine Ramirez, Haoyang Wu, William H. Green Jr.
2022 J jnl
Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy.
J. Chem. Inf. Model.
Yunsie Chung, Florence H. Vermeire, Haoyang Wu, Pierre J. Walker, Michael H. Abraham, William H. Green Jr.
2022 J jnl
Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications.
J. Chem. Inf. Model.
Esther Heid, Jiannan Liu, Andrea Aude, William H. Green Jr.
2022 J jnl
Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction.
J. Chem. Inf. Model.
Esther Heid, William H. Green Jr.
2022 J jnl
RMG Database for Chemical Property Prediction.
J. Chem. Inf. Model.
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, Allen Mark Payne, Kevin A. Spiekermann, Hao-Wei Pang, C. Franklin Goldsmith, Richard H. West, William H. Green Jr.
2021 J jnl
EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates.
J. Chem. Inf. Model.
Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green Jr.
2021 A* conf
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles.
NeurIPS
Octavian Ganea, Lagnajit Pattanaik, Connor W. Coley, Regina Barzilay, Klavs F. Jensen, William H. Green Jr., Tommi S. Jaakkola
2021 J jnl
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles.
CoRR
Octavian-Eugen Ganea, Lagnajit Pattanaik, Connor W. Coley, Regina Barzilay, Klavs F. Jensen, William H. Green Jr., Tommi S. Jaakkola
2021 J jnl
Predicting Infrared Spectra with Message Passing Neural Networks.
J. Chem. Inf. Model.
Charles McGill, Michael Forsuelo, Yanfei Guan, William H. Green Jr.
2021 J jnl
Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation.
J. Chem. Inf. Model.
Mengjie Liu, Alon Grinberg Dana, Matthew S. Johnson, Mark J. Goldman, Agnes Jocher, Allen 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.
2020 J jnl
Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction.
J. Chem. Inf. Model.
Gabriele Scalia, Colin A. Grambow, Barbara Pernici, Yi-Pei Li, William H. Green Jr.
2020 J jnl
Message Passing Networks for Molecules with Tetrahedral Chirality.
CoRR
Lagnajit Pattanaik, Octavian-Eugen Ganea, Ian Coley, Klavs F. Jensen, William H. Green Jr., Connor W. Coley
2019 J jnl
Evaluating Scalable Uncertainty Estimation Methods for DNN-Based Molecular Property Prediction.
CoRR
Gabriele Scalia, Colin A. Grambow, Barbara Pernici, Yi-Pei Li, William H. Green Jr.
2019 J jnl
RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application.
J. Chem. Inf. Model.
Connor W. Coley, William H. Green Jr., Klavs F. Jensen
2019 J jnl
Scalability strategies for automated reaction mechanism generation.
Comput. Chem. Eng.
Agnes Jocher, Nick M. Vandewiele, Kehang Han, Mengjie Liu, Connie W. Gao, Ryan J. Gillis, William H. Green Jr.
2018 J jnl
SCScore: Synthetic Complexity Learned from a Reaction Corpus.
J. Chem. Inf. Model.
Connor W. Coley, Luke Rogers, William H. Green Jr., Klavs F. Jensen
2017 J jnl
Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction.
J. Chem. Inf. Model.
Connor W. Coley, Regina Barzilay, William H. Green Jr., Tommi S. Jaakkola, Klavs F. Jensen
2017 J jnl
On-the-fly pruning for rate-based reaction mechanism generation.
Comput. Chem. Eng.
Kehang Han, William H. Green Jr., Richard H. West
2016 J jnl
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms.
Comput. Phys. Commun.
Connie W. Gao, Joshua W. Allen, William H. Green Jr., Richard H. West
2013 J jnl
Balanced Splitting and Rebalanced Splitting.
SIAM J. Numer. Anal.
Raymond L. Speth, William H. Green Jr., Shev MacNamara, Gilbert Strang
2013 J jnl
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.
Gregory R. Magoon, William H. Green Jr.
2005 J jnl
A Collaborative Informatics Infrastructure for Multi-Scale Science.
Clust. Comput.
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
2005 J jnl
Global solution of semi-infinite programs.
Math. Program.
B. Bhattacharjee, Panayiotis Lemonidis, William H. Green Jr., Paul I. Barton
2005 J jnl
Interval Methods for Semi-Infinite Programs.
Comput. Optim. Appl.
Binita Bhattacharjee, William H. Green Jr., Paul I. Barton
2004 — conf
A Collaborative Informatics Infrastructure for Multi-scale Science.
CLADE
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
2003 — conf
Metadata in the Collaboratory for Multi-Scale Chemical Science.
Dublin Core Conference
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