Fundamental and Applied Chemical Kinetics
Biblio Author: William H. Green
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20222022
Multi-fidelity prediction of molecular optical peaks with deep learning
Chemical Science131152-1162 -
20212021
On the influence of template size, canonicalization and exclusivity for retrosynthesis and reaction prediction applications
Journal of Chemical Information and Modeling6216–26 -
2021
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20212021
Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy
Journal of Chemical Information and Modeling62433-446 -
20212021
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) -
20212021
Screening for New Pathways in Atmospheric Oxidation Chemistry with Automated Mechanism Generation
Journal of Physical Chemistry A1256772–6788 -
20212021
GEOMOL: Torsional Geometric Generation of Molecular 3D Conformer Ensembles
Advances in Neural Information Processing Systems34 -
20212021
C14H10 Polycyclic Aromatic Hydrocarbons Formation by Acetylene Addition to Naphthalenyl Radicals Observed
Physical Chemistry Chemical Physics2314325-14339 -
20212021
EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates
Journal of Chemical Information and Modeling614949–4961 -
20212021
Predicting Infrared Spectra with Message Passing Neural Networks
Journal of Chemical Information and Modeling612594–2609