Research graph
References from Beyond RMSD: Deterministic Dlow Matching for Ultrafast and Physically Validated Transition-State Generation. Local targets link to admitted publications; unresolved targets remain external evidence.
Reaction mechanism generator: automatic construction of chemical kinetic mechanisms
10.1016/j.cpc.2016.02.013 · 2016 · External reference
Exploration of reaction pathways and chemical transformation networks
10.1021/acs.jpca.8b10007 · 2019 · External reference
The exploration of chemical reaction networks
10.1146/annurev-physchem-071119-040123 · 2020 · External reference
Multi-path variational transition state theory for chiral molecules: the site-dependent kinetics for abstraction of hydrogen from 2-butanol by hydroperoxyl radical, analysis of hydrogen bonding in the transition state, and dramatic temperature dependence of the activation energy
10.1039/c5sc01848j · 2015 · External reference
Quantum mechanical modeling of catalytic processes
10.1146/annurev-chembioeng-061010-114108 · 2011 · External reference
10.1021/ar00072a001
10.1021/ar00072a001 · External reference
10.1002/jcc.540030212
10.1002/jcc.540030212 · External reference
Geometry optimization
10.1002/wcms.34 · 2011 · External reference
How well can hybrid density functional methods predict transition state geometries and barrier heights?
10.1021/jp004262z · 2001 · External reference
10.1039/b907148b
10.1039/b907148b · External reference
10.1063/1.1329672
10.1063/1.1329672 · External reference
10.1063/1.1691018
10.1063/1.1691018 · External reference
Growing string method with interpolation and optimization in internal coordinates: method and examples
10.1063/1.4804162 · 2013 · External reference
10.1002/jcc.23833
10.1002/jcc.23833 · External reference
10.1063/1.480097
10.1063/1.480097 · External reference
10.1002/jcc.540070402
10.1002/jcc.540070402 · External reference
Updated Hessian matrix and the restricted step method for locating transition structures
1994 · External reference
Automated transition state search and its application to diverse types of organic reactions
10.1021/acs.jctc.7b00764 · 2017 · External reference
Improved elastic image pair method for finding transition states
10.1021/acs.jctc.3c00151 · 2023 · External reference
A robust and memory-efficient transition state search method for complex energy landscapes
10.1063/5.0102145 · 2022 · External reference
TS-tools: rapid and automated localization of transition states based on a textual reaction SMILES input
10.1002/jcc.27374 · 2024 · External reference
Conformational sampling for transition state searches on a computational budget
10.1021/acs.jctc.2c00081 · 2022 · External reference
Prediction of transition state structures of gas-phase chemical reactions via machine learning
10.1038/s41467-023-36823-3 · 2023 · External reference
Analytical ab initio Hessian from a deep learning potential for transition state optimization
10.1038/s41467-024-52481-5 · 2024 · External reference
Harnessing machine learning to enhance transition state search with interatomic potentials and generative models
10.1002/advs.202506240 · 2025 · External reference
Transition state searching accelerated by neural network potential
10.1021/acs.jcim.4c01714 · 2025 · External reference
Transition state geometry prediction using molecular group contributions
10.1039/c5cp04706d · 2015 · External reference
Generating transition states of isomerization reactions with deep learning
10.1039/d0cp04670a · 2020 · External reference
TSNet: predicting transition state structures with tensor field networks and transfer learning
10.1039/d1sc01206a · 2021 · External reference
Generative adversarial networks for transition state geometry prediction
10.1063/5.0055094 · 2021 · External reference
Machine learning based energy-free structure predictions of molecules, transition states, and solids
10.1038/s41467-021-24525-7 · 2021 · External reference
10.48550/arxiv.2006.11239
10.48550/arxiv.2006.11239 · External reference
10.48550/arxiv.2011.13456
10.48550/arxiv.2011.13456 · External reference
Diffusion-based generative AI for exploring transition states from 2D molecular graphs
10.1038/s41467-023-44629-6 · 2024 · External reference
Accurate transition state generation with an objectaware equivariant elementary reaction diffusion model
10.1038/s43588-023-00563-7 · 2023 · External reference
Optimal transport for generating transition states in chemical reactions
10.1038/s42256-025-01010-0 · 2025 · External reference
Generative flow model on distance geometry for predicting transition states of chemical reactions
10.1038/s41467-026-74101-0 · 2026 · External reference
10.48550/arxiv.2210.02747
10.48550/arxiv.2210.02747 · External reference
10.48550/arxiv.2302.00482
10.48550/arxiv.2302.00482 · External reference
10.1107/s0567739476001873
10.1107/s0567739476001873 · External reference
Unresolved reference
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Transition1x -a dataset for building generalizable reactive machine learning potentials
10.1038/s41597-022-01870-w · 2022 · External reference
Equivariant message passing for the prediction of tensorial properties and molecular spectra
2021 · External reference
Unresolved reference
External reference
10.48550/arxiv.1412.6980
10.48550/arxiv.1412.6980 · External reference
10.1186/1758-2946-3-33
10.1186/1758-2946-3-33 · External reference
Unresolved reference
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Unresolved reference
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