Found 332 results
EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates. Journal of Chemical Information and Modeling. 61:4949–4961.. 2021.
GEOMOL: Torsional Geometric Generation of Molecular 3D Conformer Ensembles. Advances in Neural Information Processing Systems. 34. 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.. 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.. 2021.
Kinetic Modeling of API Oxidation: 1. The AIBN/H2O/CH3OH Radical "Soup". Molecular Pharmaceutics. 18:3037–3049.. 2021.
Learning to Optimize Molecular Geometries Using Reinforcement Learning. Journal of Chemical Theory and Computation. 17:818-825.. 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). 2021.
Oxidation and pyrolysis of methyl propyl ether. International Journal of Chemical Kinetics. 53:915-938.. 2021.
Predicting Infrared Spectra with Message Passing Neural Networks. Journal of Chemical Information and Modeling. 61:2594–2609.. 2021.
Predicting polycyclic aromatic hydrocarbon formation with an automatically generated mechanism for acetylene pyrolysis. International Journal of Chemical Kinetics. 53:27-42.. 2021.
Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation. Journal of Chemical Information and Modeling. 61:2686–2696.. 2021.
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12:2198-2208.. 2021.
Screening for New Pathways in Atmospheric Oxidation Chemistry with Automated Mechanism Generation. Journal of Physical Chemistry A. 125:6772–6788.. 2021.
Transfer learning for solvation free energies: From quantum chemistry to experiments. Chemical Engineering Journal. 418:129307.. 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.. 2020.
Artificial Intelligence for Computer-Aided Synthesis In Flow: Analysis and Selection of Reaction Conditions. Frontiers in Chemical Engineering. 2:5.. 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.. 2020.
Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis. Journal of Medicinal Chemistry. 63:8667–8682.. 2020.
Deep Learning of Activation Energies. Journal of Physical Chemistry Letters. 11:2992-2997.. 2020.
Direct Kinetics and Product Measurement of Phenyl Radical + Ethylene. Journal of Physical Chemistry A. 124:2352-2365.. 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.. 2020.
Evaluating Scalable Uncertainty Estimation Methods for Deep Learning Based Molecular Property Prediction. Journal of Chemical Information and Modeling. 60:2697-2717.. 2020.
Formation of Two-Ring Aromatics in Hexylbenzene Pyrolysis. Energy & Fuels. 34:1365-1377.. 2020.
Generating Transition States of Isomerization Reactions with Deep Learning. Physical Chemistry Chemical Physics. 22:23618-23626.. 2020.
Intramolecular 13C isotope distributions of butane from natural gases. Chemical Geology. 541:119571.. 2020.