TSAgent: An Agentic Workflow for Autonomous Transition State Search
Fuente:
arXiv
Saved in:
| Main Authors: | Madhavan, Varun, Mathanker, Ankit, Sweeney, Dean M., Ohiro, Oluwatosin A., Wang, Yixin, Goldsmith, Bryan R. |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Benchmarking short-range machine learning potentials for atomistic simulations of metal/electrolyte interfaces
by: de Kam, Lucas B. T., et al.
Published: (2026)
by: de Kam, Lucas B. T., et al.
Published: (2026)
Unbiasing Fermionic Auxiliary-Field Quantum Monte Carlo with Matrix Product State Trial Wavefunctions
by: Jiang, Tong, et al.
Published: (2024)
by: Jiang, Tong, et al.
Published: (2024)
Reliable and Efficient Automated Transition-State Searches with Machine-Learned Interatomic Potentials
by: Marks, Jonah, et al.
Published: (2026)
by: Marks, Jonah, et al.
Published: (2026)
Evaluating Multiconfigurational Trials for Accurate Phaseless Auxiliary-Field Quantum Monte Carlo on 3d Transition Metal Complexes
by: Vuong, Hung T., et al.
Published: (2025)
by: Vuong, Hung T., et al.
Published: (2025)
Efficient Transition State Searches by Freezing String Method with Graph Neural Network Potentials
by: Marks, Jonah, et al.
Published: (2025)
by: Marks, Jonah, et al.
Published: (2025)
Production, Characteristics and Biological effects of Protonated Small Water Clusters
by: Zhu, Yixin
Published: (2025)
by: Zhu, Yixin
Published: (2025)
ChemGraph: An Agentic Framework for Computational Chemistry Workflows
by: Pham, Thang D., et al.
Published: (2025)
by: Pham, Thang D., et al.
Published: (2025)
Deep Learning of ab initio Hessians for Transition State Optimization
by: Yuan, Eric C. -Y., et al.
Published: (2024)
by: Yuan, Eric C. -Y., et al.
Published: (2024)
Machine-Learned Leftmost Hessian Eigenvectors for Robust Transition State Finding
by: Wu, Guanchen, et al.
Published: (2026)
by: Wu, Guanchen, et al.
Published: (2026)
Rapid Dissipative Ground State Preparation at Chemical Transition States
by: Watts, Thomas W., et al.
Published: (2026)
by: Watts, Thomas W., et al.
Published: (2026)
Excited State Properties from the Bethe--Salpeter Equation: State-to-State Transitions and Spin-Orbit Coupling
by: Himmelsbach, Paula, et al.
Published: (2024)
by: Himmelsbach, Paula, et al.
Published: (2024)
Semiclassical Spin Exchange via Temperature-Dependent Transition States
by: Mukherjee, Debaarjun, et al.
Published: (2025)
by: Mukherjee, Debaarjun, et al.
Published: (2025)
The Role of Dark States on Azopyrrole Photoisomerization Reaction by Varying the Coupling Strength of Light-Matter Interaction
by: Garg, Pallavi, et al.
Published: (2025)
by: Garg, Pallavi, et al.
Published: (2025)
Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
by: Focke, Kevin, et al.
Published: (2024)
by: Focke, Kevin, et al.
Published: (2024)
Escaping the Hydrolysis Trap: An Agentic Workflow for Inverse Design of Durable Photocatalytic Covalent Organic Frameworks
by: Peivaste, Iman, et al.
Published: (2026)
by: Peivaste, Iman, et al.
Published: (2026)
Adaptive Transition State Refinement with Learned Equilibrium Flows
by: Darouich, Samir, et al.
Published: (2025)
by: Darouich, Samir, et al.
Published: (2025)
Topical Review: Extracting Molecular Frame Photoionization Dynamics from Experimental Data
by: Hockett, Paul, et al.
Published: (2022)
by: Hockett, Paul, et al.
Published: (2022)
Excited states in auxiliary field quantum Monte Carlo
by: Mahajan, Ankit, et al.
Published: (2025)
by: Mahajan, Ankit, et al.
Published: (2025)
Predicting Spectroscopic Properties of Solvated Nile Red with Automated Workflows for Machine Learned Interatomic Potentials
by: Eller, Jacob, et al.
Published: (2025)
by: Eller, Jacob, et al.
Published: (2025)
Automated Workflow for Absolute Binding Free Energy Calculations with Implicit Solvent and Double Decoupling
by: Ayoub, Steven, et al.
Published: (2025)
by: Ayoub, Steven, et al.
Published: (2025)
Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry
by: Darouich, Samir, et al.
Published: (2026)
by: Darouich, Samir, et al.
Published: (2026)
Parallelized Givens Ansatz for Molecular ground-states: Bridging Accuracy and Efficiency on NISQ Platforms
by: Nirmal, M. R., et al.
Published: (2025)
by: Nirmal, M. R., et al.
Published: (2025)
Nudged-Elastic Band Calculations of Polymorph Transitions and Solid-State Reactions in Molecular Crystals
by: Goncharova, Natalia, et al.
Published: (2024)
by: Goncharova, Natalia, et al.
Published: (2024)
APPA : Agentic Preformulation Pathway Assistant
by: Lange, Julius, et al.
Published: (2025)
by: Lange, Julius, et al.
Published: (2025)
Robust approximation of tensor networks: application to grid-free tensor factorization of the Coulomb interaction
by: Pierce, Karl, et al.
Published: (2020)
by: Pierce, Karl, et al.
Published: (2020)
GENIUS: An Agentic AI Framework for Autonomous Design and Execution of Simulation Protocols
by: Soleymanibrojeni, Mohammad, et al.
Published: (2025)
by: Soleymanibrojeni, Mohammad, et al.
Published: (2025)
Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills
by: Ding, Mingwei, et al.
Published: (2026)
by: Ding, Mingwei, et al.
Published: (2026)
On the Functional Dependence of Transition-Potential Coupled Cluster
by: Delgado, Alexis A. A., et al.
Published: (2025)
by: Delgado, Alexis A. A., et al.
Published: (2025)
Transition-Potential Coupled Cluster
by: Simons, Megan E., et al.
Published: (2020)
by: Simons, Megan E., et al.
Published: (2020)
CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit for High-Efficiency Computational Chemistry Workflows
by: Zhang, Xinglong, et al.
Published: (2025)
by: Zhang, Xinglong, et al.
Published: (2025)
Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces
by: Hait, Diptarka, et al.
Published: (2025)
by: Hait, Diptarka, et al.
Published: (2025)
Molecular Axis Distribution Moments in Ultrafast Transient Absorption Spectroscopy: A Path Towards Ultrafast Quantum State Tomography
by: Kumar, Shashank, et al.
Published: (2025)
by: Kumar, Shashank, et al.
Published: (2025)
Size Extensive Auxiliary-Field Quantum Monte Carlo with Perturbative Coupled Cluster Trial Wavefunction
by: Zhang, Yichi, et al.
Published: (2026)
by: Zhang, Yichi, et al.
Published: (2026)
Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry
by: Wei, Yujing, et al.
Published: (2024)
by: Wei, Yujing, et al.
Published: (2024)
Transition moments for STEOM-CCSD with core triples
by: Simons, Megan, et al.
Published: (2023)
by: Simons, Megan, et al.
Published: (2023)
A Priori Sampling of Transition States with Guided Diffusion
by: Lim, Hyukjun, et al.
Published: (2026)
by: Lim, Hyukjun, et al.
Published: (2026)
Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction
by: Schmerwitz, Yorick Leonard Adrian, et al.
Published: (2024)
by: Schmerwitz, Yorick Leonard Adrian, et al.
Published: (2024)
Constructing Generalized Sample Transition Probabilities with Biased Simulations
by: Wang, Yanbin, et al.
Published: (2025)
by: Wang, Yanbin, et al.
Published: (2025)
React-OT: Optimal Transport for Generating Transition State in Chemical Reactions
by: Duan, Chenru, et al.
Published: (2024)
by: Duan, Chenru, et al.
Published: (2024)
MiqroForge: An Intelligent Workflow Platform for Quantum-Enhanced Computational Chemistry
by: Wang, Jianan, et al.
Published: (2025)
by: Wang, Jianan, et al.
Published: (2025)
Similar Items
-
Benchmarking short-range machine learning potentials for atomistic simulations of metal/electrolyte interfaces
by: de Kam, Lucas B. T., et al.
Published: (2026) -
Unbiasing Fermionic Auxiliary-Field Quantum Monte Carlo with Matrix Product State Trial Wavefunctions
by: Jiang, Tong, et al.
Published: (2024) -
Reliable and Efficient Automated Transition-State Searches with Machine-Learned Interatomic Potentials
by: Marks, Jonah, et al.
Published: (2026) -
Evaluating Multiconfigurational Trials for Accurate Phaseless Auxiliary-Field Quantum Monte Carlo on 3d Transition Metal Complexes
by: Vuong, Hung T., et al.
Published: (2025) -
Efficient Transition State Searches by Freezing String Method with Graph Neural Network Potentials
by: Marks, Jonah, et al.
Published: (2025)