LARA: Validation-Driven Agentic Supercomputer Workflows for Atomistic Modeling
Fuente:
arXiv
Guardado en:
| Autores principales: | Dawson, William, Beal, Louis, Curé, Yoann, Fisicaro, Giuseppe, Rolland, Dorian, Genovese, Luigi |
|---|---|
| Formato: | Preprint |
| Publicado: |
2026
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Coupling Quantum Mechanical Modeling and Molecular Dynamics on Heterogeneous Supercomputers for Studying Distal Mutation Effects on Drug Binding in HIV-1
por: Dawson, William, et al.
Publicado: (2026)
por: Dawson, William, et al.
Publicado: (2026)
Exploratory Data Science on Supercomputers for Quantum Mechanical Calculations
por: Dawson, William, et al.
Publicado: (2023)
por: Dawson, William, et al.
Publicado: (2023)
Harnessing AtomisticSkills for Agentic Atomistic Research
por: Deng, Bowen, et al.
Publicado: (2026)
por: Deng, Bowen, et al.
Publicado: (2026)
Observability Architecture for Quantum-Centric Supercomputing Workflows
por: Kanazawa, Naoki, et al.
Publicado: (2025)
por: Kanazawa, Naoki, et al.
Publicado: (2025)
Stability and decoherence analysis of the silicon vacancy in 3C-SiC
por: Fazio, Tommaso, et al.
Publicado: (2022)
por: Fazio, Tommaso, et al.
Publicado: (2022)
Hop-Decorate: An Automated Atomistic Workflow for Generating Defect Transport Data in Chemically Complex Materials
por: Hatton, Peter, et al.
Publicado: (2025)
por: Hatton, Peter, et al.
Publicado: (2025)
Supercomputer model of finite-dimensional quantum electrodynamics applications
por: Li, Wanshun, et al.
Publicado: (2024)
por: Li, Wanshun, et al.
Publicado: (2024)
Atomistic Generative Diffusion for Materials Modeling
por: Rønne, Nikolaj, et al.
Publicado: (2025)
por: Rønne, Nikolaj, et al.
Publicado: (2025)
Integration of Variational Quantum Algorithms into Atomistic Simulation Workflows
por: Dononelli, Wilke
Publicado: (2026)
por: Dononelli, Wilke
Publicado: (2026)
A Data-Driven Parametric Reduced-Order Chemical Kinetics Model Derived from Atomistic Simulations
por: Sakano, Michael N., et al.
Publicado: (2026)
por: Sakano, Michael N., et al.
Publicado: (2026)
Chemistry Beyond the Scale of Exact Diagonalization on a Quantum-Centric Supercomputer
por: Robledo-Moreno, Javier, et al.
Publicado: (2024)
por: Robledo-Moreno, Javier, et al.
Publicado: (2024)
Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles
por: Nicoli, Luca, et al.
Publicado: (2024)
por: Nicoli, Luca, et al.
Publicado: (2024)
Understanding Large-Scale Plasma Simulation Challenges for Fusion Energy on Supercomputers
por: Williams, Jeremy J., et al.
Publicado: (2024)
por: Williams, Jeremy J., et al.
Publicado: (2024)
ChemGraph: An Agentic Framework for Computational Chemistry Workflows
por: Pham, Thang D., et al.
Publicado: (2025)
por: Pham, Thang D., et al.
Publicado: (2025)
Towards Specialized Supercomputers for Climate Sciences: Computational Requirements of the Icosahedral Nonhydrostatic Weather and Climate Model
por: Hoefler, Torsten, et al.
Publicado: (2024)
por: Hoefler, Torsten, et al.
Publicado: (2024)
Data-Driven Spectral Prediction for Accelerating Large-Scale Electronic Structure Calculations
por: Badrinarayanan, Abhiram, et al.
Publicado: (2026)
por: Badrinarayanan, Abhiram, et al.
Publicado: (2026)
LAMBench: A Benchmark for Large Atomistic Models
por: Peng, Anyang, et al.
Publicado: (2025)
por: Peng, Anyang, et al.
Publicado: (2025)
A Graph Neural Network for the Era of Large Atomistic Models
por: Zhang, Duo, et al.
Publicado: (2025)
por: Zhang, Duo, et al.
Publicado: (2025)
Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations
por: Hu, Jinming, et al.
Publicado: (2025)
por: Hu, Jinming, et al.
Publicado: (2025)
Towards a universal gateset for $\mathsf{QMA}_1$
por: Rudolph, Dorian
Publicado: (2024)
por: Rudolph, Dorian
Publicado: (2024)
Implications of the multi-minima character of molecular crystal phases onto the free energy
por: Krummenacher, Marco, et al.
Publicado: (2025)
por: Krummenacher, Marco, et al.
Publicado: (2025)
Beyond Adam: Disentangling Optimizer Effects in the Fine-Tuning of Atomistic Foundation Models
por: Liu, Xiaoqing, et al.
Publicado: (2025)
por: Liu, Xiaoqing, et al.
Publicado: (2025)
Beyond Independent Error Assumptions in Large GNN Atomistic Models
por: Ock, Janghoon, et al.
Publicado: (2023)
por: Ock, Janghoon, et al.
Publicado: (2023)
Atomistic Modelling of High-Entropy Layered Anodes and Their Electrolyte Interface
por: Bano, Amreen, et al.
Publicado: (2024)
por: Bano, Amreen, et al.
Publicado: (2024)
Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition
por: Chaudhuri, Shayantan, et al.
Publicado: (2024)
por: Chaudhuri, Shayantan, et al.
Publicado: (2024)
Generalized Representative Structures for Atomistic Systems
por: Goff, James M., et al.
Publicado: (2024)
por: Goff, James M., et al.
Publicado: (2024)
Cross-disciplinary integration towards sustainable construction
por: Hanaor, Dorian
Publicado: (2026)
por: Hanaor, Dorian
Publicado: (2026)
Multi-Task Fine-Tuning Enables Robust Out-of-Distribution Generalization in Atomistic Models
por: Zhang, Chengqian, et al.
Publicado: (2026)
por: Zhang, Chengqian, et al.
Publicado: (2026)
Escaping the Hydrolysis Trap: An Agentic Workflow for Inverse Design of Durable Photocatalytic Covalent Organic Frameworks
por: Peivaste, Iman, et al.
Publicado: (2026)
por: Peivaste, Iman, et al.
Publicado: (2026)
A Massively Scalable Ligand-Protein Dissociation Dynamic Database Derived from Atomistic Molecular Modelling
por: Li, Maodong, et al.
Publicado: (2026)
por: Li, Maodong, et al.
Publicado: (2026)
Supercomputing Frontiers
Publicado: (2020)
Publicado: (2020)
Equivalence analysis between Quasi-coarse-grained and Atomistic Simulations
por: Jiang, Dong-Dong, et al.
Publicado: (2024)
por: Jiang, Dong-Dong, et al.
Publicado: (2024)
On the determinant in Bray-Moore's TAP complexity formula
por: Belius, David, et al.
Publicado: (2024)
por: Belius, David, et al.
Publicado: (2024)
Are Foundational Atomistic Models Reliable for Finite-Temperature Molecular Dynamics?
por: Li, Denan, et al.
Publicado: (2025)
por: Li, Denan, et al.
Publicado: (2025)
A Workflow to Create a High-Quality Protein-Ligand Binding Dataset for Training, Validation, and Prediction Tasks
por: Wang, Yingze, et al.
Publicado: (2024)
por: Wang, Yingze, et al.
Publicado: (2024)
Distributed Quantum Approximate Optimization Algorithm on a Quantum-Centric Supercomputing Architecture
por: Kim, Seongmin, et al.
Publicado: (2024)
por: Kim, Seongmin, et al.
Publicado: (2024)
Universal Quantum Computer Simulation of 50 Qubits on Europe`s First Exascale Supercomputer Harnessing Its Heterogeneous CPU-GPU Architecture
por: De Raedt, Hans, et al.
Publicado: (2025)
por: De Raedt, Hans, et al.
Publicado: (2025)
On the Complexity of Pure-State Consistency of Local Density Matrices
por: Kamminga, Jonas, et al.
Publicado: (2024)
por: Kamminga, Jonas, et al.
Publicado: (2024)
On the Pure Quantum Polynomial Hierarchy and Quantified Hamiltonian Complexity
por: Grewal, Sabee, et al.
Publicado: (2025)
por: Grewal, Sabee, et al.
Publicado: (2025)
Higher-Order Boundary Conditions for Atomistic Dislocation Simulations
por: Wei, Xinyi, et al.
Publicado: (2025)
por: Wei, Xinyi, et al.
Publicado: (2025)
Ejemplares similares
-
Coupling Quantum Mechanical Modeling and Molecular Dynamics on Heterogeneous Supercomputers for Studying Distal Mutation Effects on Drug Binding in HIV-1
por: Dawson, William, et al.
Publicado: (2026) -
Exploratory Data Science on Supercomputers for Quantum Mechanical Calculations
por: Dawson, William, et al.
Publicado: (2023) -
Harnessing AtomisticSkills for Agentic Atomistic Research
por: Deng, Bowen, et al.
Publicado: (2026) -
Observability Architecture for Quantum-Centric Supercomputing Workflows
por: Kanazawa, Naoki, et al.
Publicado: (2025) -
Stability and decoherence analysis of the silicon vacancy in 3C-SiC
por: Fazio, Tommaso, et al.
Publicado: (2022)