A large-scale reaction dataset of mechanistic pathways of organic reactions
Understanding organic reaction mechanisms is crucial for interpreting the formation of
products at the atomic and electronic level, but still remains as a domain of knowledgeable …
products at the atomic and electronic level, but still remains as a domain of knowledgeable …
Reproducing Reaction Mechanisms with Machine‐Learning Models Trained on a Large‐Scale Mechanistic Dataset
Mechanistic understanding of organic reactions can facilitate reaction development, impurity
prediction, and in principle, reaction discovery. While several machine learning models have …
prediction, and in principle, reaction discovery. While several machine learning models have …
Beyond Major Product Prediction: Reproducing Reaction Mechanisms with Machine Learning Models Trained on a Large-Scale Mechanistic Dataset
Mechanistic understanding of organic reactions can facilitate reaction development, impurity
prediction, and in principle, reaction discovery. While several machine learning models have …
prediction, and in principle, reaction discovery. While several machine learning models have …
ReactAIvate: A Deep Learning Approach to Predicting Reaction Mechanisms and Unmasking Reactivity Hotspots
A chemical reaction mechanism (CRM) is a sequence of molecular-level events involving
bond-breaking/forming processes, generating transient intermediates along the reaction …
bond-breaking/forming processes, generating transient intermediates along the reaction …
Pmechdb: A public database of elementary polar reaction steps
M Tavakoli, RJ Miller, MC Angel… - Journal of Chemical …, 2024 - ACS Publications
Most online chemical reaction databases are not publicly accessible or are fully
downloadable. These databases tend to contain reactions in noncanonicalized formats and …
downloadable. These databases tend to contain reactions in noncanonicalized formats and …
Organic reaction mechanism classification using machine learning
A mechanistic understanding of catalytic organic reactions is crucial for the design of new
catalysts, modes of reactivity and the development of greener and more sustainable …
catalysts, modes of reactivity and the development of greener and more sustainable …
The open reaction database
SM Kearnes, MR Maser, M Wleklinski… - Journal of the …, 2021 - ACS Publications
Chemical reaction data in journal articles, patents, and even electronic laboratory notebooks
are currently stored in various formats, often unstructured, which presents a significant …
are currently stored in various formats, often unstructured, which presents a significant …
Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry
Reaction times, activation energies, branching ratios, yields, and many other quantitative
attributes are important for precise organic syntheses and generating detailed reaction …
attributes are important for precise organic syntheses and generating detailed reaction …
ReactionPredictor: prediction of complex chemical reactions at the mechanistic level using machine learning
Proposing reasonable mechanisms and predicting the course of chemical reactions is
important to the practice of organic chemistry. Approaches to reaction prediction have …
important to the practice of organic chemistry. Approaches to reaction prediction have …
Machine-learning-guided discovery of electrochemical reactions
The molecular structures synthesizable by organic chemists dictate the molecular functions
they can create. The invention and development of chemical reactions are thus critical for …
they can create. The invention and development of chemical reactions are thus critical for …