Publications by authors named "Colin A Grambow"

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CREMP: Conformer-rotamer ensembles of macrocyclic peptides for machine learning.
Colin A Grambow, Hayley Weir, Christian N Cunningham, Tommaso Biancalani, Kangway V Chuang

Sci Data· August 2024

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Toward Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions.
Haoyang Wu, A Mark Payne, Hao-Wei Pang, Angiras Menon, Colin A Grambow

J Phys Chem A· May 2024

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RMG Database for Chemical Property Prediction.
Matthew S Johnson, Xiaorui Dong, Alon Grinberg Dana, Yunsie Chung, David Farina, Colin A Grambow

J Chem Inf Model· October 2022

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Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation.
Mengjie Liu, Alon Grinberg Dana, Matthew S Johnson, Mark J Goldman, Agnes Jocher, Colin A Grambow

J Chem Inf Model· June 2021

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Generating transition states of isomerization reactions with deep learning.
Lagnajit Pattanaik, John B Ingraham, Colin A Grambow, William H Green

Phys Chem Chem Phys· October 2020

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Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction.
Gabriele Scalia, Colin A Grambow, Barbara Pernici, Yi-Pei Li, William H Green

J Chem Inf Model· June 2020

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Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry.
Colin A Grambow, Lagnajit Pattanaik, William H Green

Sci Data· May 2020

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Deep Learning of Activation Energies.
Colin A Grambow, Lagnajit Pattanaik, William H Green

J Phys Chem Lett· April 2020

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Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach.
Colin A Grambow, Yi-Pei Li, William H Green

J Phys Chem A· July 2019

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Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry.
Yi-Pei Li, Kehang Han, Colin A Grambow, William H Green

J Phys Chem A· March 2019

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Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods.
Colin A Grambow, Adeel Jamal, Yi-Pei Li, William H Green, Judit Zádor

J Am Chem Soc· January 2018

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