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

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Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation von Liu, Mengjie, Grinberg Dana, Alon, Johnson, Matthew S, Goldman, Mark J, Jocher, Agnes, Payne, A. Mark, Grambow, Colin A, Han, Kehang, Yee, Nathan W, Mazeau, Emily J, Blondal, Katrin, West, Richard H, Goldsmith, C. Franklin, Green, William H

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

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

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

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

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

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

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

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RMG Database for Chemical Property Prediction von Johnson, Matthew S., Dong, Xiaorui, Grinberg Dana, Alon, Chung, Yunsie, Farina, David, Gillis, Ryan J., Liu, Mengjie, Yee, Nathan W., Blondal, Katrin, Mazeau, Emily, Grambow, Colin A., Payne, A. Mark, Spiekermann, Kevin A., Pang, Hao-Wei, Goldsmith, C. Franklin, West, Richard H., Green, William H.

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Toward Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions von Wu, Haoyang, Payne, A. Mark, Pang, Hao-Wei, Menon, Angiras, Grambow, Colin A., Ranasinghe, Duminda S., Dong, Xiaorui, Grinberg Dana, Alon, Green, William H.

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An Extended Group Additivity Method for Polycyclic Thermochemistry Estimation von Han, Kehang, Jamal, Adeel, Grambow, Colin A., Buras, Zachary J., Green, William H.

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Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software von Dana, Alon Grinberg, Johnson, Matthew S., Allen, Joshua W., Sharma, Sandeep, Raman, Sumathy, Liu, Mengjie, Gao, Connie W., Grambow, Colin A., Goldman, Mark J., Ranasinghe, Duminda S., Gillis, Ryan J., Payne, A. Mark, Li, Yi‐Pei, Dong, Xiaorui, Spiekermann, Kevin A., Wu, Haoyang, Dames, Enoch E., Buras, Zachary J., Vandewiele, Nick M., Yee, Nathan W., Merchant, Shamel S., Buesser, Beat, Class, Caleb A., Goldsmith, Franklin, West, Richard H., Green, William H.

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Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation von Liu, Mengjie, Grinberg Dana, Alon, Johnson, Matthew S., Goldman, Mark J., Jocher, Agnes, Payne, A. Mark, Grambow, Colin A., Han, Kehang, Yee, Nathan W., Mazeau, Emily J., Blondal, Katrin, West, Richard H., Goldsmith, C. Franklin, Green, William H.

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Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software von Dana, Alon Grinberg, Johnson, Matthew S., Allen, Joshua W., Sharma, Sandeep, Raman, Sumathy, Liu, Mengjie, Gao, Connie W., Grambow, Colin A., Goldman, Mark J., Ranasinghe, Duminda S., Gillis, Ryan J., Payne, A. Mark, Li, Yi‐Pei, Dong, Xiaorui, Spiekermann, Kevin A., Wu, Haoyang, Dames, Enoch E., Buras, Zachary J., Vandewiele, Nick M., Yee, Nathan W., Merchant, Shamel S., Buesser, Beat, Class, Caleb A., Goldsmith, Franklin, West, Richard H., Green, William H.

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

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Accurate and Efficient Structural Ensemble Generation of Macrocyclic Peptides using Internal Coordinate Diffusion von Grambow, Colin A, Weir, Hayley, Diamant, Nathaniel L, Scalia, Gabriele, Biancalani, Tommaso, Chuang, Kangway V

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Reactants, products, and transition states of radical reactions von Grambow, Colin A.

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COMPOSITIONS FOR USE IN LOW SURFACE-ENERGY APPLICATIONS von APPEANING, Maria A, GRAMBOW, Colin A, TEVEROVSKIY, Georgiy

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MELT ADDITIVES FOR LOW SURFACE-ENERGY APPLICATIONS von APPEANING, Maria A, GRAMBOW, Colin A, TEVEROVSKIY, Georgiy

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