Publications
Found 294 results
Filters: Author is William H. Green [Clear All Filters]
Multi-fidelity prediction of molecular optical peaks with deep learning. Chemical Science. 13:1152-1162.
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2022. C14H10 Polycyclic Aromatic Hydrocarbons Formation by Acetylene Addition to Naphthalenyl Radicals Observed. Physical Chemistry Chemical Physics. 23:14325-14339.
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2021. Effects of Surface Species and Homogeneous Reactions on Rates and Selectivity in Ethane Oxidation on Oxide Catalysts. AICHE Journal. 67:e17483.
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2021. EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates. Journal of Chemical Information and Modeling. 61:4949–4961.
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2021. GEOMOL: Torsional Geometric Generation of Molecular 3D Conformer Ensembles. Advances in Neural Information Processing Systems. 34
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2021. Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy. Journal of Chemical Information and Modeling. 62:433-446.
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2021. On the influence of template size, canonicalization and exclusivity for retrosynthesis and reaction prediction applications. Journal of Chemical Information and Modeling. 62:16–26.
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2021. Kinetic Modeling of API Oxidation: 1. The AIBN/H2O/CH3OH Radical "Soup". Molecular Pharmaceutics. 18:3037–3049.
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2021. Learning to Optimize Molecular Geometries Using Reinforcement Learning. Journal of Chemical Theory and Computation. 17:818-825.
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2021. Machine learning of reaction properties via learned representations of the condensed graph of reaction. Journal of Chemical Information and Modeling. (Special Issue: From Reaction Informatics to Chemical Space)
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2021. Oxidation and pyrolysis of methyl propyl ether. International Journal of Chemical Kinetics. 53:915-938.
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2021. Predicting Infrared Spectra with Message Passing Neural Networks. Journal of Chemical Information and Modeling. 61:2594–2609.
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2021. Predicting polycyclic aromatic hydrocarbon formation with an automatically generated mechanism for acetylene pyrolysis. International Journal of Chemical Kinetics. 53:27-42.
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2021. Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation. Journal of Chemical Information and Modeling. 61:2686–2696.
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2021. Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12:2198-2208.
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2021. Screening for New Pathways in Atmospheric Oxidation Chemistry with Automated Mechanism Generation. Journal of Physical Chemistry A. 125:6772–6788.
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2021. Transfer learning for solvation free energies: From quantum chemistry to experiments. Chemical Engineering Journal. 418:129307.
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2021. Addition to “Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment”. Journal of Physical Chemistry A. 124:257-257.
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2020. Artificial Intelligence for Computer-Aided Synthesis In Flow: Analysis and Selection of Reaction Conditions. Frontiers in Chemical Engineering. 2:5.
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2020. Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list. Reaction Chemistry & Engineering. 5:367-376.
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2020. Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis. Journal of Medicinal Chemistry. 63:8667–8682.
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2020. Deep Learning of Activation Energies. Journal of Physical Chemistry Letters. 11:2992-2997.
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2020. Direct Kinetics and Product Measurement of Phenyl Radical + Ethylene. Journal of Physical Chemistry A. 124:2352-2365.
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2020. Direct Measurement of Radical-Catalyzed C6H6 Formation from Acetylene and Validation of Theoretical Rate Coefficients for C2H3 + C2H2 and C4H5 + C2H2 Reactions. Journal of Physical Chemistry A. 124:2871-2884.
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2020. Evaluating Scalable Uncertainty Estimation Methods for Deep Learning Based Molecular Property Prediction. Journal of Chemical Information and Modeling. 60:2697-2717.
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