William H. Green
web.mit.edu
0000-0003-2603-9694
27 papers found
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Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back
Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning
Characterizing Uncertainty in Machine Learning for Chemistry
Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures
Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing
Detailed Kinetic Modeling for the Pyrolysis of a Jet A Surrogate
Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy
Chemistry of Simple Organic Peroxy Radicals under Atmospheric through Combustion Conditions: Role of Temperature, Pressure, and NOx Level
Screening for New Pathways in Atmospheric Oxidation Chemistry with Automated Mechanism Generation
Transfer learning for solvation free energies: From quantum chemistry to experiments
Kinetic Modeling of API Oxidation: (1) The AIBN/H2O/CH3OH Radical “Soup”
Learning to Optimize Molecular Geometries Using Reinforcement Learning
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors
C14H10 polycyclic aromatic hydrocarbon formation by acetylene addition to naphthalenyl radicals observed
Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction
Pressure-dependent kinetics of peroxy radicals formed in isobutanol combustion
Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach
Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry
A combined photoionization time-of-flight mass spectrometry and laser absorption spectrometry flash photolysis apparatus for simultaneous determination of reaction rates and product branching
An experimental and modeling study of vacuum residue upgrading in supercritical water
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