Publications

Found 307 results
2021
Yang J, Smith MC, Prendergast MB, Chu T-C, Green WH.  2021.  C14H10 Polycyclic Aromatic Hydrocarbons Formation by Acetylene Addition to Naphthalenyl Radicals Observed. Physical Chemistry Chemical Physics. 23:14325-14339.
Heid E, Goldman S, Sankaranarayanan K, Coley CW, Flamm C, Green WH.  2021.  EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates.
Ganea O-E, Pattanaik L, Coley CW, Barzilay R, Jensen KF, Green WH, Jaakkola TS.  2021.  GEOMOL: Torsional Geometric Generation of Molecular 3D Conformer Ensembles.
Chung Y, Vermeire FH, Wu H, Walker PJ, Abraham MH, Green WH.  2021.  Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy. ChemRxiv.
Dana AGrinberg, Wu H, Ranasinghe D, Pickard, IV FC, Wood GPF, Zelesky T, Sluggett GW, Mustakis J, Green WH.  2021.  Kinetic Modeling of API Oxidation: 1. The AIBN/H2O/CH3OH Radical "Soup".
Ahuja K, Green WH, Li Y-P.  2021.  Learning to Optimize Molecular Geometries Using Reinforcement Learning. Journal of Chemical Theory and Computation. 17:818-825.
Heid E, Green WH.  2021.  Machine learning of reaction properties via learned representations of the condensed graph of reaction.
Johnson MS, Nimlos MR, Ninneman E, Laich A, Fioroni GM, Kang D, Bu L, Ranasinghe D, Khanniche S, S. Goldsborough S et al..  2021.  Oxidation and pyrolysis of methyl propyl ether. International Journal of Chemical Kinetics. 53:915-938.
McGill C, Forsuelo M, Guan Y, Green WH.  2021.  Predicting Infrared Spectra with Message Passing Neural Networks. Journal of Chemical Information and Modelling. 61:2594–2609.
Liu M, Chu T‐C, Jocher A, Smith MC, Lengyel I, Green WH.  2021.  Predicting polycyclic aromatic hydrocarbon formation with an automatically generated mechanism for acetylene pyrolysis. International Journal of Chemical Kinetics. 53:27-42.
Liu M, Dana AGrinberg, Johnson MS, Goldman MJ, Jocher A, A. Payne M, Grambow CA, Han K, Yee NW, Mazeau EJ et al..  2021.  Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation. Journal of Chemical Information and Modeling. 61:2686–2696.
Guan Y, Coley CW, Wu H, Ranasinghe D, Heid E, Struble TJ, Pattanaik L, Green WH, Jensen KF.  2021.  Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12:2198-2208.
Barber VP, Green WH, Kroll JH.  2021.  Screening for New Pathways in Atmospheric Oxidation Chemistry with Automated Mechanism Generation. Journal of Physical Chemistry A. 125:6772–6788.
Vermeire FH, Green WH.  2021.  Transfer learning for solvation free energies: From quantum chemistry to experiments. Chemical Engineering Journal. 418:129307.
2020
Goldman MJacob, Ono S, Green WH.  2020.  Addition to “Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment”. Journal of Physical Chemistry A. 124:257-257.
Plehiers PP, Coley CW, Gao H, Vermeire FH, Dobbelaere MR, Stevens CV, Van Germ KM, Green WH.  2020.  Artificial Intelligence for Computer-Aided Synthesis In Flow: Analysis and Selection of Reaction Conditions. Frontiers in Chemical Engineering. 2:5.
Gao H, Coley CW, Struble TJ, Li L, Qian Y, Green WH, Jensen KF.  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.
Struble TJ, Alvarez JC, Brown SP, Chytil M, Cisar J, DesJarlais RL, Engkvist O, Frank SA, Greve DR, Griffin DJ et al..  2020.  Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis. Journal of Medicinal Chemistry. 63:8667–8682.
Grambow CA, Pattanaik L, Green WH.  2020.  Deep Learning of Activation Energies. Journal of Physical Chemistry Letters. 11:2992-2997.
Chu T-C, Buras ZJ, Eyob B, Smith MC, Liu M, Green WH.  2020.  Direct Kinetics and Product Measurement of Phenyl Radical + Ethylene. Journal of Physical Chemistry A. 124:2352-2365.
Smith MC, Liu G, Buras ZJ, Chu T-C, Yang J, Green WH.  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.
Scalia G, Grambow CA, Pernici B, Li Y-P, Green WH.  2020.  Evaluating Scalable Uncertainty Estimation Methods for Deep Learning Based Molecular Property Prediction. Journal of Chemical Information and Modeling. 60:2697-2717.
Lai L, Pang H-W, Green WH.  2020.  Formation of Two-Ring Aromatics in Hexylbenzene Pyrolysis. Energy & Fuels. 34:1365-1377.
Pattanaik L, Ingraham JB, Grambow CA, Green WH.  2020.  Generating Transition States of Isomerization Reactions with Deep Learning. Physical Chemistry Chemical Physics. 22:23618-23626.
Julien M, Goldman MJ, Liu C, Horita J, Boreham CJ, Yamada K, Green WH, Yoshida N, Gilbert A.  2020.  Intramolecular 13C isotope distributions of butane from natural gases. Chemical Geology. 541:119571.

Pages