ArticleJournal of chemical theory and computation2022
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks.
Article in Journal of chemical theory and computation, 2022. 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.
- Improvements in chemical reaction pathway exploration algorithms and dataset generation.Scientific data · 2026Article
- Reaction Enumeration Based on NBO-Informed Molecular Graphs.Journal of computational chemistry · 2026Article
- The Future of Foundation Machine Learning Potentials and DFT in Homogeneous Catalysis: Competition or Synergy?Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Chemistry in Extreme Environments: The Mystery of Molecular Complexity in Space.ACS central science · 2026Review
- Automated Discovery of Reactive Events via Hypergraph Mining of Ab Initio Atomistic Simulations.Journal of chemical theory and computation · 2026Article
- Article
- Quantum chemistry - from the first steps to linear-scaling electronic structure methods.Pure and applied chemistry. Chimie pure et appliquee · 2025Review
- Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations.Journal of chemical theory and computation · 2025Article
- Automated Microsolvation for Minimum Energy Path Construction in Solution.Journal of chemical theory and computation · 2025Article
- AI Approaches to Homogeneous Catalysis with Transition Metal Complexes.ACS catalysis · 2025Review
- 3T-VASP: fast ab-initio electrochemical reactor via multi-scale gradient energy minimization.Nature communications · 2024Article
- Automatic construction of Petri net models for computational simulations of molecular interaction network.NPJ systems biology and applications · 2024Article
- Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks.The journal of physical chemistry. A · 2024Article
- Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States.The journal of physical chemistry letters · 2024Article
- Pathways to a Shiny Future: Building the Foundation for Computational Physical Chemistry and Biophysics in 2050.ACS physical chemistry Au · 2024Review
- Nanoscale chemical reaction exploration with a quantum magnifying glass.Nature communications · 2024Article
- Uncertainty-Aware First-Principles Exploration of Chemical Reaction Networks.The journal of physical chemistry. A · 2024Article
- A human-machine interface for automatic exploration of chemical reaction networks.Nature communications · 2024Article
- Exploring Chemical Space UsingACS central science · 2024Article
- Quantum chemical calculations for reaction prediction in the development of synthetic methodologies.Chemical science · 2023Review
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Fueled by advances in hardware and algorithm design, large-scale automated explorations of chemical reaction space have become possible. Here, we present our approach to an open-source, extensible framework for explorations of chemical reaction mechanisms based on the first-principles of quantum mechanics. It is intended to facilitate reaction network explorations for diverse chemical problems with a wide range of goals such as mechanism elucidation, reaction path optimization, retrosynthetic path validation, reagent design, and microkinetic modeling. The stringent first-principles basis of all algorithms in our framework is key for the general applicability that avoids any restrictions to specific chemical systems. Such an agile framework requires multiple specialized software components of which we present three modules in this work. The key module, Chemoton, drives the exploration of reaction networks. For the exploration itself, we introduce two new algorithms for elementary-step searches that are based on Newton trajectories. The performance of these algorithms is assessed for a variety of reactions characterized by a broad chemical diversity in terms of bonding patterns and chemical elements. Chemoton successfully recovers the vast majority of these. We provide the resulting data, including large numbers of reactions that were not included in our reference set, to be used as a starting point for further explorations and for future reference.
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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.