ArticleChemical science2018
Efficient prediction of reaction paths through molecular graph and reaction network analysis.
Article in Chemical science, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
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Who cites it
28 citing papers in PubMed.
- Exploration of Minimum Energy Paths Through Feature-Vector Force-Driven Reaction Coordinate Exploration Approach.Journal of computational chemistry · 2026Article
- Improvements in chemical reaction pathway exploration algorithms and dataset generation.Scientific data · 2026Article
- Graph-Based Generation and Reduction of Complex Chemical Reaction Networks.Journal of chemical information and modeling · 2026Article
- A Comprehensive Dataset of Chemical Reactions Covering Second and Third Row Elements with Million-Scale Quantum Chemical Calculations.Scientific data · 2026Article
- Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations.Journal of chemical theory and computation · 2025Article
- Microkinetic Assessment of Ligand-Exchanging Catalytic Cycles.ACS catalysis · 2025Article
- Automated and Efficient Sampling of Chemical Reaction Space.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- High-Pressure Rate Rules for Ether Alkylperoxy Radical Isomerization.The journal of physical chemistry. A · 2024Article
- Self-Driving Laboratories for Chemistry and Materials Science.Chemical reviews · 2024Review
- A human-machine interface for automatic exploration of chemical reaction networks.Nature communications · 2024Article
- Automated MUltiscale simulation environment.Digital discovery · 2023Article
- MultiXC-QM9: Large dataset of molecular and reaction energies from multi-level quantum chemical methods.Scientific data · 2023Article
- Deep reaction network exploration of glucose pyrolysis.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
- Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning.Digital discovery · 2023Article
- Graph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities.The journal of physical chemistry. A · 2022Review
- Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks.Journal of chemical theory and computation · 2022Article
- New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited.ACS physical chemistry Au · 2022Article
- Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis.Topics in catalysis · 2022Article
- Automated Exploration of Prebiotic Chemical Reaction Space: Progress and Perspectives.Life (Basel, Switzerland) · 2021Review
- Predicting potentially hazardous chemical reactions using an explainable neural network.Chemical science · 2021Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Despite remarkable advances in computational chemistry, prediction of reaction mechanisms is still challenging, because investigating all possible reaction pathways is computationally prohibitive due to the high complexity of chemical space. A feasible strategy for efficient prediction is to utilize chemical heuristics. Here, we propose a novel approach to rapidly search reaction paths in a fully automated fashion by combining chemical theory and heuristics. A key idea of our method is to extract a minimal reaction network composed of only favorable reaction pathways from the complex chemical space through molecular graph and reaction network analysis. This can be done very efficiently by exploring the routes connecting reactants and products with minimum dissociation and formation of bonds. Finally, the resulting minimal network is subjected to quantum chemical calculations to determine kinetically the most favorable reaction path at the predictable accuracy. As example studies, our method was able to successfully find the accepted mechanisms of Claisen ester condensation and cobalt-catalyzed hydroformylation reactions.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.