Committors without Descriptors
Fuente:
arXiv
Saved in:
| Main Authors: | Kang, Peilin, Zhang, Jintu, Trizio, Enrico, Hou, TingJun, Parrinello, Michele |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble
by: Kang, Peilin, et al.
Published: (2024)
by: Kang, Peilin, et al.
Published: (2024)
Everything everywhere all at once: a probability-based enhanced sampling approach to rare events
by: Trizio, Enrico, et al.
Published: (2024)
by: Trizio, Enrico, et al.
Published: (2024)
Descriptors-free Collective Variables From Geometric Graph Neural Networks
by: Zhang, Jintu, et al.
Published: (2024)
by: Zhang, Jintu, et al.
Published: (2024)
Following the Committor Flow: A Data-Driven Discovery of Transition Pathways
by: Chen, Cheng Giuseppe, et al.
Published: (2025)
by: Chen, Cheng Giuseppe, et al.
Published: (2025)
Committor guided estimates of molecular transition rates
by: Mitchell, Andrew R., et al.
Published: (2024)
by: Mitchell, Andrew R., et al.
Published: (2024)
Ceci n'est pas un committor, yet it samples like one: efficient sampling via approximated committor functions
by: Trizio, Enrico, et al.
Published: (2026)
by: Trizio, Enrico, et al.
Published: (2026)
The role of fluctuations in the nucleation process
by: Deng, Yuanpeng, et al.
Published: (2025)
by: Deng, Yuanpeng, et al.
Published: (2025)
Weighted Active Space Protocol for Multireference Machine-Learned Potentials
by: Seal, Aniruddha, et al.
Published: (2025)
by: Seal, Aniruddha, et al.
Published: (2025)
Path Integral Methods in Atomistic Modelling: An Introduction
by: Ceriotti, Michele, et al.
Published: (2026)
by: Ceriotti, Michele, et al.
Published: (2026)
The use of open boundaries in stochastic hydrodynamic models of nucleation
by: Lutsko, James F.
Published: (2025)
by: Lutsko, James F.
Published: (2025)
Linear Analysis of Stochastic Verlet-Type Integrators for Langevin Equations
by: Grønbech-Jensen, Niels
Published: (2025)
by: Grønbech-Jensen, Niels
Published: (2025)
Optimal Rejection-Free Path Sampling
by: Lazzeri, Gianmarco, et al.
Published: (2025)
by: Lazzeri, Gianmarco, et al.
Published: (2025)
Understanding Reaction Mechanisms from Start to Finish
by: Breebaart, Rik S., et al.
Published: (2025)
by: Breebaart, Rik S., et al.
Published: (2025)
Unveiling the hidden reaction kinetic network of carbon dioxide in supercritical aqueous solutions
by: Li, Chu, et al.
Published: (2024)
by: Li, Chu, et al.
Published: (2024)
Thermal quasi-particle theory
by: Hirata, So
Published: (2024)
by: Hirata, So
Published: (2024)
A Sinking Approach to Explore Arbitrary Areas in Free Energy Landscapes
by: Pan, Zhijun, et al.
Published: (2024)
by: Pan, Zhijun, et al.
Published: (2024)
Multi-Scale Molecular Dynamics Simulations
by: Boussinot, Frédéric
Published: (2024)
by: Boussinot, Frédéric
Published: (2024)
Internal Trajectories and Observation Effects in Langevin Splitting Schemes
by: Keller, Bettina G.
Published: (2026)
by: Keller, Bettina G.
Published: (2026)
Adaptive tensor train metadynamics for high-dimensional free energy exploration
by: Strand, Nils E., et al.
Published: (2026)
by: Strand, Nils E., et al.
Published: (2026)
Accelerating Molecular Dynamics through Informed Resetting
by: Church, Jonathan R., et al.
Published: (2024)
by: Church, Jonathan R., et al.
Published: (2024)
On the Definition of Velocity in Discrete-Time, Stochastic Langevin Simulations
by: Grønbech-Jensen, Niels
Published: (2024)
by: Grønbech-Jensen, Niels
Published: (2024)
A Partition Function Estimator
by: Chiang, Ying-Chih, et al.
Published: (2024)
by: Chiang, Ying-Chih, et al.
Published: (2024)
Electron dynamics mediate the water-carbon π bond
by: LeMessurier, N., et al.
Published: (2026)
by: LeMessurier, N., et al.
Published: (2026)
How to improve the accuracy of semiclassical and quasiclassical dynamics with and without generalized quantum master equations
by: Laskowski, Matthew R., et al.
Published: (2026)
by: Laskowski, Matthew R., et al.
Published: (2026)
Variational functional theory for coulombic correlations in the electric double layer
by: Bruch, Nils, et al.
Published: (2024)
by: Bruch, Nils, et al.
Published: (2024)
Hierarchical Reconstruction of Time-arrow from Multi-time Correlations
by: Cheng, Yijia, et al.
Published: (2026)
by: Cheng, Yijia, et al.
Published: (2026)
Path sampling challenges in large biomolecular systems: RETIS and REPPTIS for ABL-imatinib kinetics
by: Vervust, Wouter, et al.
Published: (2025)
by: Vervust, Wouter, et al.
Published: (2025)
MO-HEOM: Extending Hierarchical Equations of Motion to Molecular Orbital Space
by: Zhang, Yankai, et al.
Published: (2025)
by: Zhang, Yankai, et al.
Published: (2025)
Analyzing multimodal probability measures with autoencoders
by: Lelièvre, Tony, et al.
Published: (2023)
by: Lelièvre, Tony, et al.
Published: (2023)
The Integral Decimation Method for Quantum Dynamics and Statistical Mechanics
by: Grimm, Ryan T., et al.
Published: (2025)
by: Grimm, Ryan T., et al.
Published: (2025)
Electric Field Induced Associations in the Double Layer of Salt-in-Ionic-Liquid Electrolytes
by: Markiewitz, Daniel M., et al.
Published: (2024)
by: Markiewitz, Daniel M., et al.
Published: (2024)
Quantum statistics from classical simulations via generative Gibbs sampling
by: Wang, Weizhou, et al.
Published: (2026)
by: Wang, Weizhou, et al.
Published: (2026)
From Atoms to Dynamics: Learning the Committor Without Collective Variables
by: Arredondo, Sergio Contreras, et al.
Published: (2025)
by: Arredondo, Sergio Contreras, et al.
Published: (2025)
The influence of multi-dimensionality and off-diagonal non-Markovian friction coupling on coarse-grained dynamics
by: Kiefer, Henrik, et al.
Published: (2025)
by: Kiefer, Henrik, et al.
Published: (2025)
Local persistence exponent and its log-periodic oscillations
by: Ye, Yilin, et al.
Published: (2025)
by: Ye, Yilin, et al.
Published: (2025)
Classical and Multiscale Non-equilibrium Thermodynamics
by: Grmela, Miroslav, et al.
Published: (2025)
by: Grmela, Miroslav, et al.
Published: (2025)
Correlation between the first-reaction time and the acquired boundary local time
by: Ye, Yilin, et al.
Published: (2025)
by: Ye, Yilin, et al.
Published: (2025)
Physics-Informed Gaussian Process Inference of Liquid Structure from Scattering Data
by: Sullivan, Harry W., et al.
Published: (2025)
by: Sullivan, Harry W., et al.
Published: (2025)
Exact fluctuation relation for open systems beyond the Zwanzig FEP equation
by: Rahbar, Mohammad, et al.
Published: (2025)
by: Rahbar, Mohammad, et al.
Published: (2025)
Finite-size effects of the excess entropy computed from integrating the radial distribution function
by: Raju, Darshan, et al.
Published: (2025)
by: Raju, Darshan, et al.
Published: (2025)
Similar Items
-
Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble
by: Kang, Peilin, et al.
Published: (2024) -
Everything everywhere all at once: a probability-based enhanced sampling approach to rare events
by: Trizio, Enrico, et al.
Published: (2024) -
Descriptors-free Collective Variables From Geometric Graph Neural Networks
by: Zhang, Jintu, et al.
Published: (2024) -
Following the Committor Flow: A Data-Driven Discovery of Transition Pathways
by: Chen, Cheng Giuseppe, et al.
Published: (2025) -
Committor guided estimates of molecular transition rates
by: Mitchell, Andrew R., et al.
Published: (2024)