William H Green

ResearcherID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 73

Top Venues

The journal of physical chemistry. A

Journal of chemical information and modeling

Chemical science

Physical chemistry chemical physics : PCCP

Massachusetts Institute of Technology

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Massachusetts Institute of Technology

United States

Hoyt C Hottel Professor :: Chemical Engineering

Publications

Hao-Wei Pang, Xiaorui Dong, Matthew S Johnson, William H Green
Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation. The journal of physical chemistry. A (2024)
Haoyang Wu, A Mark Payne, Hao-Wei Pang, Angiras Menon, Colin A Grambow, Duminda S Ranasinghe, Xiaorui Dong, Alon Grinberg Dana, William H Green
Toward Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions. The journal of physical chemistry. A 128 (21) (2024)
Yunsie Chung, William H Green
Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates. Chemical science 15 (7) (2024)
Kevin A Spiekermann, Xiaorui Dong, Angiras Menon, William H Green, Mark Pfeifle, Frederik Sandfort, Oliver Welz, Maike Bergeler
Accurately Predicting Barrier Heights for Radical Reactions in Solution Using Deep Graph Networks. The journal of physical chemistry. A (2024)
Yunsie Chung, William H Green
Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates. Chemical science 15 (7) (2024)
Shih-Cheng Li, Haoyang Wu, Angiras Menon, Kevin A Spiekermann, Yi-Pei Li, William H Green
When Do Quantum Mechanical Descriptors Help Graph Neural Networks to Predict Chemical Properties? Journal of the American Chemical Society (2024)
Haoyang Wu, A Mark Payne, Hao-Wei Pang, Angiras Menon, Colin A Grambow, Duminda S Ranasinghe, Xiaorui Dong, Alon Grinberg Dana, William H Green
Toward Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions. The journal of physical chemistry. A (2024)
Shih-Cheng Li, Haoyang Wu, Angiras Menon, Kevin A Spiekermann, Yi-Pei Li, William H Green
When Do Quantum Mechanical Descriptors Help Graph Neural Networks to Predict Chemical Properties? Journal of the American Chemical Society 146 (33) (2024)
Hao-Wei Pang, Xiaorui Dong, Matthew S Johnson, William H Green
Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation. The journal of physical chemistry. A 128 (14) (2024)
Esther Heid, Kevin P Greenman, Yunsie Chung, Shih-Cheng Li, David E Graff, Florence H Vermeire, Haoyang Wu, William H Green, Charles J McGill
Chemprop: A Machine Learning Package for Chemical Property Prediction. Journal of chemical information and modeling (2023)
Esther Heid, Charles J McGill, Florence H Vermeire, William H Green
Characterizing Uncertainty in Machine Learning for Chemistry. Journal of chemical information and modeling (2023)
Lagnajit Pattanaik, Angiras Menon, Volker Settels, Kevin A Spiekermann, Zipei Tan, Florence H Vermeire, Frederik Sandfort, Philipp Eiden, William H Green
ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents. The journal of physical chemistry. B (2023)
Esther Heid, Kevin P Greenman, Yunsie Chung, Shih-Cheng Li, David E Graff, Florence H Vermeire, Haoyang Wu, William H Green, Charles J McGill
Chemprop: A Machine Learning Package for Chemical Property Prediction. Journal of chemical information and modeling 64 (1) (2023)
Esther Heid, Daniel Probst, William H Green, Georg K H Madsen
EnzymeMap: curation, validation and data-driven prediction of enzymatic reactions. Chemical science 14 (48) (2023)
Sayandeep Biswas, Yunsie Chung, Josephine Ramirez, Haoyang Wu, William H Green
Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning. Journal of chemical information and modeling (2023)
Esther Heid, Kevin P Greenman, Yunsie Chung, Shih-Cheng Li, David E Graff, Florence H Vermeire, Haoyang Wu, William H Green, Charles J McGill
Chemprop: A Machine Learning Package for Chemical Property Prediction. Journal of chemical information and modeling 64 (1) (2023)
Yunsie Chung, William H Green
Computing Kinetic Solvent Effects and Liquid Phase Rate Constants Using Quantum Chemistry and COSMO-RS Methods. The journal of physical chemistry. A (2023)
Xiaorui Dong, Gianmaria Pio, Farhan Arafin, Andrew Laich, Jessica Baker, Erik Ninnemann, Subith S Vasu, William H Green
Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments. The journal of physical chemistry. A (2023)
Esther Heid, Daniel Probst, William H Green, Georg K H Madsen
EnzymeMap: curation, validation and data-driven prediction of enzymatic reactions. Chemical science 14 (48) (2023)
Esther Heid, Kevin P Greenman, Yunsie Chung, Shih-Cheng Li, David E Graff, Florence H Vermeire, Haoyang Wu, William H Green, Charles J McGill
Chemprop: A Machine Learning Package for Chemical Property Prediction. Journal of chemical information and modeling 64 (1) (2023)
Esther Heid, Kevin P Greenman, Yunsie Chung, Shih-Cheng Li, David E Graff, Florence H Vermeire, Haoyang Wu, William H Green, Charles J McGill
Chemprop: A Machine Learning Package for Chemical Property Prediction. Journal of chemical information and modeling 64 (1) (2023)
Brent A Koscher, Richard B Canty, Matthew A McDonald, Kevin P Greenman, Charles J McGill, Camille L Bilodeau, Wengong Jin, Haoyang Wu, Florence H Vermeire, Brooke Jin, Travis Hart, Timothy Kulesza, Shih-Cheng Li, Tommi S Jaakkola, Regina Barzilay, Rafael Gomez-Bombarelli, William H Green, Klavs F Jensen
Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back. Science (New York, N.Y.) 382 (6677) (2023)
Esther Heid, Kevin P Greenman, Yunsie Chung, Shih-Cheng Li, David E Graff, Florence H Vermeire, Haoyang Wu, William H Green, Charles J McGill
Chemprop: A Machine Learning Package for Chemical Property Prediction. Journal of chemical information and modeling 64 (1) (2023)
Jonathan W Zheng, William H Green
Experimental Compilation and Computation of Hydration Free Energies for Ionic Solutes. The journal of physical chemistry. A (2023)
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
RMG Database for Chemical Property Prediction. Journal of chemical information and modeling 62 (20) (2022)
I-Yun Lisa Hsieh, Guillaume P Chossière, Emre Gençer, Hao Chen, Steven Barrett, William H Green
An Integrated Assessment of Emissions, Air Quality, and Public Health Impacts of China's Transition to Electric Vehicles. Environmental science & technology (2022)
Kevin P Greenman, William H Green, Rafael Gomez-Bombarelli
Multi-fidelity prediction of molecular optical peaks with deep learning. Chemical science 13 (4) (2022)
Haoyang Wu, Alon Grinberg Dana, Duminda S Ranasinghe, Frank C Pickard, Geoffrey P F Wood, Todd Zelesky, Gregory W Sluggett, Jason Mustakis, William H Green
Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing. Molecular pharmaceutics 19 (5) (2022)
Karthik Sankaranarayanan, Esther Heid, Connor W Coley, Deeptak Verma, William H Green, Klavs F Jensen
Similarity based enzymatic retrosynthesis. Chemical science 13 (20) (2022)
Kevin A Spiekermann, Lagnajit Pattanaik, William H Green
High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions. Scientific data 9 (1) (2022)
Kevin A Spiekermann, Lagnajit Pattanaik, William H Green
Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy. The journal of physical chemistry. A 126 (25) (2022)
Florence H Vermeire, Yunsie Chung, William H Green
Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures. Journal of the American Chemical Society 144 (24) (2022)
Yunsie Chung, Florence H Vermeire, Haoyang Wu, Pierre J Walker, Michael H Abraham, William H Green
Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy. Journal of chemical information and modeling 62 (3) (2022)
Matthew S Johnson, William H Green
Examining the accuracy of methods for obtaining pressure dependent rate coefficients. Faraday discussions 238 (0) (2022)
William H Green
Concluding remarks: Faraday Discussion on unimolecular reactions. Faraday discussions 238 (0) (2022)
Mengjie Liu, Alon Grinberg Dana, Matthew S Johnson, Mark Jacob 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
Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation. Journal of chemical information and modeling 61 (6) (2021)
Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W Coley, Christoph Flamm, William H Green
EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates. Journal of chemical information and modeling 61 (10) (2021)
Alon Grinberg Dana, Haoyang Wu, Duminda S Ranasinghe, Frank C Pickard, Geoffrey P F Wood, Todd Zelesky, Gregory W Sluggett, Jason Mustakis, William H Green
Kinetic Modeling of API Oxidation: (1) The AIBN/H2O/CH3OH Radical "Soup". Molecular pharmaceutics 18 (8) (2021)
Charles J McGill, Michael Forsuelo, Yanfei Guan, William H Green
Predicting Infrared Spectra with Message Passing Neural Networks. Journal of chemical information and modeling 61 (6) (2021)
Esther Heid, Jiannan Liu, Andrea Aude, William H Green
Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications. Journal of chemical information and modeling 62 (1) (2021)
Esther Heid, William H Green
Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction. Journal of chemical information and modeling (2021)
Jeehyun Yang, Mica C Smith, Matthew B Prendergast, Te-Chun Chu, William H Green
C14H10 polycyclic aromatic hydrocarbon formation by acetylene addition to naphthalenyl radicals observed. Physical chemistry chemical physics : PCCP 23 (26) (2021)
Mark Jacob Goldman, William H Green, Jesse H Kroll
Chemistry of Simple Organic Peroxy Radicals under Atmospheric through Combustion Conditions: Role of Temperature, Pressure, and NOx Level. The journal of physical chemistry. A 125 (48) (2021)
Victoria P Barber, William H Green, Jesse H Kroll
Screening for New Pathways in Atmospheric Oxidation Chemistry with Automated Mechanism Generation. The journal of physical chemistry. A 125 (31) (2021)
Kabir Ahuja, William H Green, Yi-Pei Li
Learning to Optimize Molecular Geometries Using Reinforcement Learning. Journal of chemical theory and computation 17 (2) (2021)
Lagnajit Pattanaik, John B Ingraham, Colin A Grambow, William H Green
Generating transition states of isomerization reactions with deep learning. Physical chemistry chemical physics : PCCP 22 (41) (2020)
Mica C Smith, Guozhu Liu, Zachary J Buras, Te-Chun Chu, Jeehyun Yang, William H Green
Direct Measurement of Radical-Catalyzed C6H6 Formation from Acetylene and Validation of Theoretical Rate Coefficients for C2H3 + C2H2 and C4H5 + C2H2 Reactions. The journal of physical chemistry. A 124 (14) (2020)
Colin A Grambow, Lagnajit Pattanaik, William H Green
Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry. Scientific data 7 (1) (2020)
Connor W Coley, Dale A Thomas, Justin A M Lummiss, Jonathan N Jaworski, Christopher P Breen, Victor Schultz, Travis Hart, Joshua S Fishman, Luke Rogers, Hanyu Gao, Robert W Hicklin, Pieter P Plehiers, Joshua Byington, John S Piotti, William H Green, A John Hart, Timothy F Jamison, Klavs F Jensen
A robotic platform for flow synthesis of organic compounds informed by AI planning. Science (New York, N.Y.) 365 (6453) (2020)
Te-Chun Chu, Zachary J Buras, Brook Eyob, Mica C Smith, Mengjie Liu, William H Green
Direct Kinetics and Product Measurement of Phenyl Radical + Ethylene. The journal of physical chemistry. A 124 (12) (2020)
Yanfei Guan, Connor W Coley, Haoyang Wu, Duminda Ranasinghe, Esther Heid, Thomas J Struble, Lagnajit Pattanaik, William H Green, Klavs F Jensen
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical science 12 (6) (2020)
Thomas J Struble, Juan C Alvarez, Scott P Brown, Milan Chytil, Justin S Cisar, Renee L DesJarlais, Ola Engkvist, Scott A Frank, Daniel R Greve, Daniel J Griffin, Xinjun Hou, Jeffrey W Johannes, Constantine Kreatsoulas, Brian Lahue, Miriam Mathea, Georg Mogk, Christos A Nicolaou, Andrew D Palmer, Daniel J Price, Richard I Robinson, Sebastian Salentin, Li Xing, Tommi S Jaakkola, William H Green, Regina Barzilay, Connor W Coley, Klavs F Jensen
Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis. Journal of medicinal chemistry 63 (16) (2020)
Gabriele Scalia, Colin A Grambow, Barbara Pernici, Yi-Pei Li, William H Green
Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction. Journal of chemical information and modeling 60 (6) (2020)
Colin A Grambow, Lagnajit Pattanaik, William H Green
Deep Learning of Activation Energies. The journal of physical chemistry letters 11 (8) (2020)
Yi-Pei Li, Kehang Han, Colin A Grambow, William H Green
Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry. The journal of physical chemistry. A 123 (10) (2019)
Connor W Coley, William H Green, Klavs F Jensen
RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application. Journal of chemical information and modeling 59 (6) (2019)
Te-Chun Chu, Zachary J Buras, Mica C Smith, Awele B Uwagwu, William H Green
From benzene to naphthalene: direct measurement of reactions and intermediates of phenyl radicals and acetylene. Physical chemistry chemical physics : PCCP 21 (40) (2019)
Mark Jacob Goldman, Shuhei Ono, William H Green
Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment. The journal of physical chemistry. A 123 (12) (2019)
Manish Shetty, Daniela Zanchet, William H Green, Yuriy Roman-Leshkov
Cooperative Co0 /CoII Sites Stabilized by a Perovskite Matrix Enable Selective C-O and C-C bond Hydrogenolysis of Oxygenated Arenes. ChemSusChem 12 (10) (2019)
Mark Jacob Goldman, Shuhei Ono, William H Green
Addition to "Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment". The journal of physical chemistry. A 124 (1) (2019)
Colin A Grambow, Yi-Pei Li, William H Green
Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach. The journal of physical chemistry. A 123 (27) (2019)
Lawrence Lai, William H Green
Thermochemistry and Kinetics of Intermolecular Addition of Radicals to Toluene and Alkylaromatics. The journal of physical chemistry. A 123 (14) (2019)
Lawrence Lai, Sarah Khanniche, William H Green
Thermochemistry and Group Additivity Values for Fused Two-Ring Species and Radicals. The journal of physical chemistry. A 123 (15) (2019)
Alon Grinberg Dana, Kevin B Moore, Ahren W Jasper, William H Green
Large Intermediates in Hydrazine Decomposition: A Theoretical Study of the N3H5 and N4H6 Potential Energy Surfaces. The journal of physical chemistry. A 123 (22) (2019)
Sarah Khanniche, William H Green
Reaction Pathways, Thermodynamics, and Kinetics of Cyclopentanone Oxidation Intermediates: A Theoretical Approach. The journal of physical chemistry. A 123 (45) (2019)
Connor W Coley, Wengong Jin, Luke Rogers, Timothy F Jamison, Tommi S Jaakkola, William H Green, Regina Barzilay, Klavs F Jensen
A graph-convolutional neural network model for the prediction of chemical reactivity. Chemical science 10 (2) (2018)
Peng Zhang, Nathan W Yee, Sorin V Filip, Casey E Hetrick, Bin Yang, William H Green
Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG). Physical chemistry chemical physics : PCCP 20 (16) (2018)
Joshua E Middaugh, Zachary J Buras, Mickael Matrat, Te-Chun Chu, Young-Seok Kim, Ionut M Alecu, AnGayle K Vasiliou, C Franklin Goldsmith, William H Green
A combined photoionization time-of-flight mass spectrometry and laser absorption spectrometry flash photolysis apparatus for simultaneous determination of reaction rates and product branching. The Review of scientific instruments 89 (7) (2018)
Colin A Grambow, Adeel Jamal, Yi-Pei Li, William H Green, Judit Zádor, Yury V Suleimanov
Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods. Journal of the American Chemical Society 140 (3) (2018)
Connor W Coley, William H Green, Klavs F Jensen
Machine Learning in Computer-Aided Synthesis Planning. Accounts of chemical research 51 (5) (2018)
Connor W Coley, Luke Rogers, William H Green, Klavs F Jensen
SCScore: Synthetic Complexity Learned from a Reaction Corpus. Journal of chemical information and modeling 58 (2) (2018)
Zachary J Buras, Te-Chun Chu, Adeel Jamal, Nathan W Yee, Joshua E Middaugh, William H Green
Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation. Physical chemistry chemical physics : PCCP 20 (19) (2018)
Sarah Khanniche, Lawrence Lai, William H Green
Kinetics of Intramolecular Phenyl Migration and Fused Ring Formation in Hexylbenzene Radicals. The journal of physical chemistry. A 122 (51) (2018)

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Publication Activity (10 Years)

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William H Green