Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks
Fuente:
arXiv
Guardado en:
| Autores principales: | Müller, Charlotte H., Steiner, Miguel, Unsleber, Jan P., Weymuth, Thomas, Bensberg, Moritz, Csizi, Katja-Sophia, Mörchen, Maximilian, Türtscher, Paul L., Reiher, Markus |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Automated Preparation of Nanoscopic Structures: Graph-Based Sequence Analysis, Mismatch Detection, and pH-Consistent Protonation with Uncertainty Estimates
por: Csizi, Katja-Sophia, et al.
Publicado: (2023)
por: Csizi, Katja-Sophia, et al.
Publicado: (2023)
Uncertainty-aware First-principles Exploration of Chemical Reaction Networks
por: Bensberg, Moritz, et al.
Publicado: (2023)
por: Bensberg, Moritz, et al.
Publicado: (2023)
SCINE -- Software for Chemical Interaction Networks
por: Weymuth, Thomas, et al.
Publicado: (2024)
por: Weymuth, Thomas, et al.
Publicado: (2024)
Classification of electronic structures and state preparation for quantum computation of reaction chemistry
por: Mörchen, Maximilian, et al.
Publicado: (2024)
por: Mörchen, Maximilian, et al.
Publicado: (2024)
Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations
por: Eckhoff, Marco, et al.
Publicado: (2025)
por: Eckhoff, Marco, et al.
Publicado: (2025)
Automated Microsolvation for Minimum Energy Path Construction in Solution
por: Türtscher, Paul L., et al.
Publicado: (2025)
por: Türtscher, Paul L., et al.
Publicado: (2025)
Non-iterative Triples for Transcorrelated Coupled Cluster Theory
por: Mörchen, Maximilian, et al.
Publicado: (2024)
por: Mörchen, Maximilian, et al.
Publicado: (2024)
Automated Exploration of Radical-Molecule Chemistry: The Case of Oxirane + CH in the ISM
por: Bensberg, Moritz, et al.
Publicado: (2025)
por: Bensberg, Moritz, et al.
Publicado: (2025)
Navigating chemical reaction space with a steering wheel
por: Steiner, Miguel, et al.
Publicado: (2023)
por: Steiner, Miguel, et al.
Publicado: (2023)
Solving intractable chemical problems by tensor decomposition
por: Glaser, Nina, et al.
Publicado: (2024)
por: Glaser, Nina, et al.
Publicado: (2024)
Molecular Similarity in Machine Learning of Energies in Chemical Reaction Networks
por: Gugler, Stefan, et al.
Publicado: (2025)
por: Gugler, Stefan, et al.
Publicado: (2025)
Complete Active Space Iterative Coupled Cluster Theory
por: Feldmann, Robin, et al.
Publicado: (2024)
por: Feldmann, Robin, et al.
Publicado: (2024)
Optimal Fluctuations for Nonlinear Chemical Reaction Systems with General Rate Law
por: Zhao, Feng, et al.
Publicado: (2025)
por: Zhao, Feng, et al.
Publicado: (2025)
Multiscale Embedding for Quantum Computing
por: Weisburn, Leah P., et al.
Publicado: (2024)
por: Weisburn, Leah P., et al.
Publicado: (2024)
Kinetic and Thermodynamic Descriptions of Open Systems of Complex Chemical Reactions with Multiple Scales
por: Hong, Liu, et al.
Publicado: (2025)
por: Hong, Liu, et al.
Publicado: (2025)
Hierarchical quantum embedding by machine learning for large molecular assemblies
por: Bensberg, Moritz, et al.
Publicado: (2025)
por: Bensberg, Moritz, et al.
Publicado: (2025)
NEAR: A Training-Free Pre-Estimator of Machine Learning Model Performance
por: Husistein, Raphael T., et al.
Publicado: (2024)
por: Husistein, Raphael T., et al.
Publicado: (2024)
QCMaquis 4.0: Multi-Purpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group
por: Szenes, Kalman, et al.
Publicado: (2025)
por: Szenes, Kalman, et al.
Publicado: (2025)
Modal Backflow Neural Quantum States for Anharmonic Vibrational Calculations
por: Ding, Lexin, et al.
Publicado: (2025)
por: Ding, Lexin, et al.
Publicado: (2025)
Machine Learning Enhanced Calculation of Quantum-Classical Binding Free Energies
por: Bensberg, Moritz, et al.
Publicado: (2025)
por: Bensberg, Moritz, et al.
Publicado: (2025)
Efficient Exploration of Chemical Kinetics
por: Goswami, Rohit
Publicado: (2025)
por: Goswami, Rohit
Publicado: (2025)
Renormalized Internally-Contracted Multireference Coupled Cluster with Perturbative Triples
por: Feldmann, Robin, et al.
Publicado: (2024)
por: Feldmann, Robin, et al.
Publicado: (2024)
Bridging Visual Intuition and Chemical Expertise: An Autonomous Analysis Framework for Nonadiabatic Dynamics Simulations via Mentor-Engineer-Student Collaboration
por: Zhu, Yifei, et al.
Publicado: (2025)
por: Zhu, Yifei, et al.
Publicado: (2025)
Characterizing Reaction Route Map of Realistic Molecular Reactions based on Weight Rank Clique Filtration of Persistent Homology
por: Murayama, Burai, et al.
Publicado: (2022)
por: Murayama, Burai, et al.
Publicado: (2022)
N-Mode Quantized Anharmonic Vibronic Hamiltonians for Matrix Product State Dynamics
por: Barandun, Valentin, et al.
Publicado: (2025)
por: Barandun, Valentin, et al.
Publicado: (2025)
After 100 Years of Quantum Mechanics: Toward a Constructive Observation-Centered Perspective
por: Stroschein, Timothy, et al.
Publicado: (2026)
por: Stroschein, Timothy, et al.
Publicado: (2026)
Application of the Digital Annealer Unit in Optimizing Chemical Reaction Conditions for Enhanced Production Yields
por: Li, Shih-Cheng, et al.
Publicado: (2024)
por: Li, Shih-Cheng, et al.
Publicado: (2024)
A hybrid model of sulphation reactions: stochastic particles in a random continuum environment
por: Jävergård, Nicklas, et al.
Publicado: (2025)
por: Jävergård, Nicklas, et al.
Publicado: (2025)
Striking the Right Balance of Encoding Electron Correlation in the Hamiltonian and the Wavefunction Ansatz
por: Szenes, Kalman, et al.
Publicado: (2024)
por: Szenes, Kalman, et al.
Publicado: (2024)
Trotter Error and Orbital Transformations in Quantum Phase Estimation
por: Kronenberger, Marvin, et al.
Publicado: (2026)
por: Kronenberger, Marvin, et al.
Publicado: (2026)
Utility-scale quantum computational chemistry
por: Castaldo, Davide, et al.
Publicado: (2026)
por: Castaldo, Davide, et al.
Publicado: (2026)
Nonparametric Reaction Coordinate Optimization with Histories: A Framework for Rare Event Dynamics
por: Banushkina, Polina V., et al.
Publicado: (2025)
por: Banushkina, Polina V., et al.
Publicado: (2025)
Augmenting chemical databases for atomistic machine learning by sampling conformational space
por: Vazquez-Salazar, Luis Itza, et al.
Publicado: (2025)
por: Vazquez-Salazar, Luis Itza, et al.
Publicado: (2025)
Ground and excited-state energies with analytic errors and short time evolution on a quantum computer
por: Stroschein, Timothy, et al.
Publicado: (2025)
por: Stroschein, Timothy, et al.
Publicado: (2025)
Adaptive hybrid density functionals
por: Khan, Danish, et al.
Publicado: (2024)
por: Khan, Danish, et al.
Publicado: (2024)
A New Paradigm for Computational Chemistry
por: Husistein, Raphael T., et al.
Publicado: (2026)
por: Husistein, Raphael T., et al.
Publicado: (2026)
Vibrational Entanglement through the Lens of Quantum Information Measures
por: Glaser, Nina, et al.
Publicado: (2024)
por: Glaser, Nina, et al.
Publicado: (2024)
How to use quantum computers for biomolecular free energies
por: Günther, Jakob, et al.
Publicado: (2025)
por: Günther, Jakob, et al.
Publicado: (2025)
Neural Quantum States Based on Selected Configurations
por: Solanki, Marco Julian, et al.
Publicado: (2026)
por: Solanki, Marco Julian, et al.
Publicado: (2026)
Encounter-based approach to target search problems: a review
por: Grebenkov, Denis S.
Publicado: (2023)
por: Grebenkov, Denis S.
Publicado: (2023)
Ejemplares similares
-
Automated Preparation of Nanoscopic Structures: Graph-Based Sequence Analysis, Mismatch Detection, and pH-Consistent Protonation with Uncertainty Estimates
por: Csizi, Katja-Sophia, et al.
Publicado: (2023) -
Uncertainty-aware First-principles Exploration of Chemical Reaction Networks
por: Bensberg, Moritz, et al.
Publicado: (2023) -
SCINE -- Software for Chemical Interaction Networks
por: Weymuth, Thomas, et al.
Publicado: (2024) -
Classification of electronic structures and state preparation for quantum computation of reaction chemistry
por: Mörchen, Maximilian, et al.
Publicado: (2024) -
Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations
por: Eckhoff, Marco, et al.
Publicado: (2025)