Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction

por Heid, Esther, Green, William H.
Publicado 2021

High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions

por Spiekermann, Kevin, Pattanaik, Lagnajit, Green, William H.
Publicado 2022

Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry

por Grambow, Colin A., Pattanaik, Lagnajit, Green, William H.
Publicado 2020

Deep Learning of Activation Energies

por Grambow, Colin A., Pattanaik, Lagnajit, Green, William H.
Publicado 2020

Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications

por Heid, Esther, Liu, Jiannan, Aude, Andrea, Green, William H.
Publicado 2021

Multi-fidelity prediction of molecular optical peaks with deep learning

por Greenman, Kevin P., Green, William H., Gómez-Bombarelli, Rafael
Publicado 2022

Computer-Assisted Retrosynthesis Based on Molecular Similarity

por Coley, Connor W., Rogers, Luke, Green, William H., Jensen, Klavs F.
Publicado 2017

Characterizing Uncertainty in Machine Learning for Chemistry

por Heid, Esther, McGill, Charles J., Vermeire, Florence H., Green, William H.
Publicado 2023

Prediction of Organic Reaction Outcomes Using Machine Learning

por Coley, Connor W., Barzilay, Regina, Jaakkola, Tommi S., Green, William H., Jensen, Klavs F.
Publicado 2017

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

por Heid, Esther, Goldman, Samuel, Sankaranarayanan, Karthik, Coley, Connor W., Flamm, Christoph, Green, William H.
Publicado 2021

Similarity based enzymatic retrosynthesis

por Sankaranarayanan, Karthik, Heid, Esther, Coley, Connor W., Verma, Deeptak, Green, William H., Jensen, Klavs F.
Publicado 2022

Using Machine Learning To Predict Suitable Conditions for Organic Reactions

por Gao, Hanyu, Struble, Thomas J., Coley, Connor W., Wang, Yuran, Green, William H., Jensen, Klavs F.
Publicado 2018

Direct Kinetics and Product Measurement of Phenyl Radical + Ethylene

por Chu, Te-Chun, Buras, Zachary J., Eyob, Brook, Smith, Mica C., Liu, Mengjie, Green, William H.
Publicado 2020

Direct Measurement of Radical-Catalyzed C(6)H(6) Formation from Acetylene and Validation of Theoretical Rate Coefficients for C(2)H(3) + C(2)H(2) and C(4)H(5) + C(2)H(2) Reactions

por Smith, Mica C., Liu, Guozhu, Buras, Zachary J., Chu, Te-Chun, Yang, Jeehyun, Green, William H.
Publicado 2020

A graph-convolutional neural network model for the prediction of chemical reactivity

por Coley, Connor W., Jin, Wengong, Rogers, Luke, Jamison, Timothy F., Jaakkola, Tommi S., Green, William H., Barzilay, Regina, Jensen, Klavs F.
Publicado 2018

Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors

por Guan, Yanfei, Coley, Connor W., Wu, Haoyang, Ranasinghe, Duminda, Heid, Esther, Struble, Thomas J., Pattanaik, Lagnajit, Green, William H., Jensen, Klavs F.
Publicado 2020

Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis

por Struble, Thomas J., Alvarez, Juan C., Brown, Scott P., Chytil, Milan, Cisar, Justin, DesJarlais, Renee L., Engkvist, Ola, Frank, Scott A., Greve, Daniel R., Griffin, Daniel J., Hou, Xinjun, Johannes, Jeffrey W., Kreatsoulas, Constantine, Lahue, Brian, Mathea, Miriam, Mogk, Georg, Nicolaou, Christos A., Palmer, Andrew D., Price, Daniel J., Robinson, Richard I., Salentin, Sebastian, Xing, Li, Jaakkola, Tommi, Green, William. H., Barzilay, Regina, Coley, Connor W., Jensen, Klavs F.
Publicado 2020