Image de couverture de livre

TSAgent: An Agentic Workflow for Autonomous Transition State Search

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Madhavan, Varun, Mathanker, Ankit, Sweeney, Dean M., Ohiro, Oluwatosin A., Wang, Yixin, Goldsmith, Bryan R.
Format:	Preprint
Publié:	2026
Sujets:	Chemical Physics
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Benchmarking short-range machine learning potentials for atomistic simulations of metal/electrolyte interfaces
par: de Kam, Lucas B. T., et autres
Publié: (2026)

Unbiasing Fermionic Auxiliary-Field Quantum Monte Carlo with Matrix Product State Trial Wavefunctions
par: Jiang, Tong, et autres
Publié: (2024)

Reliable and Efficient Automated Transition-State Searches with Machine-Learned Interatomic Potentials
par: Marks, Jonah, et autres
Publié: (2026)

Evaluating Multiconfigurational Trials for Accurate Phaseless Auxiliary-Field Quantum Monte Carlo on 3d Transition Metal Complexes
par: Vuong, Hung T., et autres
Publié: (2025)

Efficient Transition State Searches by Freezing String Method with Graph Neural Network Potentials
par: Marks, Jonah, et autres
Publié: (2025)

Production, Characteristics and Biological effects of Protonated Small Water Clusters
par: Zhu, Yixin
Publié: (2025)

ChemGraph: An Agentic Framework for Computational Chemistry Workflows
par: Pham, Thang D., et autres
Publié: (2025)

Deep Learning of ab initio Hessians for Transition State Optimization
par: Yuan, Eric C. -Y., et autres
Publié: (2024)

Machine-Learned Leftmost Hessian Eigenvectors for Robust Transition State Finding
par: Wu, Guanchen, et autres
Publié: (2026)

Rapid Dissipative Ground State Preparation at Chemical Transition States
par: Watts, Thomas W., et autres
Publié: (2026)

Excited State Properties from the Bethe--Salpeter Equation: State-to-State Transitions and Spin-Orbit Coupling
par: Himmelsbach, Paula, et autres
Publié: (2024)

Semiclassical Spin Exchange via Temperature-Dependent Transition States
par: Mukherjee, Debaarjun, et autres
Publié: (2025)

The Role of Dark States on Azopyrrole Photoisomerization Reaction by Varying the Coupling Strength of Light-Matter Interaction
par: Garg, Pallavi, et autres
Publié: (2025)

Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
par: Focke, Kevin, et autres
Publié: (2024)

Escaping the Hydrolysis Trap: An Agentic Workflow for Inverse Design of Durable Photocatalytic Covalent Organic Frameworks
par: Peivaste, Iman, et autres
Publié: (2026)

Adaptive Transition State Refinement with Learned Equilibrium Flows
par: Darouich, Samir, et autres
Publié: (2025)

Topical Review: Extracting Molecular Frame Photoionization Dynamics from Experimental Data
par: Hockett, Paul, et autres
Publié: (2022)

Excited states in auxiliary field quantum Monte Carlo
par: Mahajan, Ankit, et autres
Publié: (2025)

Predicting Spectroscopic Properties of Solvated Nile Red with Automated Workflows for Machine Learned Interatomic Potentials
par: Eller, Jacob, et autres
Publié: (2025)

Automated Workflow for Absolute Binding Free Energy Calculations with Implicit Solvent and Double Decoupling
par: Ayoub, Steven, et autres
Publié: (2025)

Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry
par: Darouich, Samir, et autres
Publié: (2026)

Parallelized Givens Ansatz for Molecular ground-states: Bridging Accuracy and Efficiency on NISQ Platforms
par: Nirmal, M. R., et autres
Publié: (2025)

Nudged-Elastic Band Calculations of Polymorph Transitions and Solid-State Reactions in Molecular Crystals
par: Goncharova, Natalia, et autres
Publié: (2024)

APPA : Agentic Preformulation Pathway Assistant
par: Lange, Julius, et autres
Publié: (2025)

Robust approximation of tensor networks: application to grid-free tensor factorization of the Coulomb interaction
par: Pierce, Karl, et autres
Publié: (2020)

GENIUS: An Agentic AI Framework for Autonomous Design and Execution of Simulation Protocols
par: Soleymanibrojeni, Mohammad, et autres
Publié: (2025)

Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills
par: Ding, Mingwei, et autres
Publié: (2026)

On the Functional Dependence of Transition-Potential Coupled Cluster
par: Delgado, Alexis A. A., et autres
Publié: (2025)

Transition-Potential Coupled Cluster
par: Simons, Megan E., et autres
Publié: (2020)

CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit for High-Efficiency Computational Chemistry Workflows
par: Zhang, Xinglong, et autres
Publié: (2025)

Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces
par: Hait, Diptarka, et autres
Publié: (2025)

Molecular Axis Distribution Moments in Ultrafast Transient Absorption Spectroscopy: A Path Towards Ultrafast Quantum State Tomography
par: Kumar, Shashank, et autres
Publié: (2025)

Size Extensive Auxiliary-Field Quantum Monte Carlo with Perturbative Coupled Cluster Trial Wavefunction
par: Zhang, Yichi, et autres
Publié: (2026)

Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry
par: Wei, Yujing, et autres
Publié: (2024)

Transition moments for STEOM-CCSD with core triples
par: Simons, Megan, et autres
Publié: (2023)

A Priori Sampling of Transition States with Guided Diffusion
par: Lim, Hyukjun, et autres
Publié: (2026)

Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction
par: Schmerwitz, Yorick Leonard Adrian, et autres
Publié: (2024)

Constructing Generalized Sample Transition Probabilities with Biased Simulations
par: Wang, Yanbin, et autres
Publié: (2025)

React-OT: Optimal Transport for Generating Transition State in Chemical Reactions
par: Duan, Chenru, et autres
Publié: (2024)

MiqroForge: An Intelligent Workflow Platform for Quantum-Enhanced Computational Chemistry
par: Wang, Jianan, et autres
Publié: (2025)