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Rate-Based Construction of Kinetic Models for Complex Systems

, , , , and . The Journal of Physical Chemistry A, 101 (20): 3731-3740 (1997)
DOI: 10.1021/jp9637690

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Prediction of Organic Reaction Outcomes Using Machine Learning, , , , and . ACS Central Science, 3 (5): 434--443 (Apr 18, 2017)Rate-Based Construction of Kinetic Models for Complex Systems, , , , and . The Journal of Physical Chemistry A, 101 (20): 3731-3740 (1997)Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation., and . Comput. Chem. Eng., (2013)On-the-fly pruning for rate-based reaction mechanism generation., , and . Comput. Chem. Eng., (2017)SCScore: Synthetic Complexity Learned from a Reaction Corpus., , , and . J. Chem. Inf. Model., 58 (2): 252-261 (2018)Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning., , , , and . J. Chem. Inf. Model., 63 (15): 4574-4588 (August 2023)Evaluating Scalable Uncertainty Estimation Methods for DNN-Based Molecular Property Prediction., , , , and . CoRR, (2019)Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction., , , , and . J. Chem. Inf. Model., 60 (6): 2697-2717 (2020)RMG Database for Chemical Property Prediction., , , , , , , , , and 7 other author(s). J. Chem. Inf. Model., 62 (20): 4906-4915 (2022)Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction., , , , and . J. Chem. Inf. Model., 57 (8): 1757-1772 (August 2017)