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 …
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 …
Unraveling the Molecular Magic: AI Insights on the Formation of Extraordinarily Stretchable Hydrogels
SH Emmami, AP Meibody, L Tayebi, M Tavakoli… - arXiv preprint arXiv …, 2024 - arxiv.org
The deliberate manipulation of ammonium persulfate, methylenebisacrylamide,
dimethyleacrylamide, and polyethylene oxide concentrations resulted in the development of …
dimethyleacrylamide, and polyethylene oxide concentrations resulted in the development of …
[PDF][PDF] Finding Reaction Mechanism Pathways with Deep Reinforcement Learning and Heuristic Search
Artificial intelligence (AI) has been used to predict the outcomes of chemical reactions.
However, most of these reaction predictors are designed to predict the major outcome of …
However, most of these reaction predictors are designed to predict the major outcome of …
[PDF][PDF] ReactAIvate: A Deep Learning Approach to Predicting Reaction Mechanisms and Unmasking Reactivity
A Hoquea, M Dasa, M Baranwalb, RB Sunoja - 2024 - sc.iitb.ac.in
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 …
PMechRP: Interpretable Deep Learning for Polar Reaction Prediction
In recent years, machine learning based methods for chemical reaction prediction have
garnered significant interest due to the time consuming and resource intensive nature of …
garnered significant interest due to the time consuming and resource intensive nature of …
[PDF][PDF] OrbNet-Spin: Quantum Mechanics Informed Geometric Deep Learning For Open-shell Systems
BS Kang, M Tavakoli, VC Bhethanabotla… - ml4physicalsciences.github.io
Modern quantum chemical methods involve a trade-off between accuracy and
computational cost/complexity. As an alternative, deep learning methods are used as …
computational cost/complexity. As an alternative, deep learning methods are used as …