Generalized Path Reweighting and History-Dependent Free Energies
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | van Erp, Titus S., Zhang, Daniel T., Wils, Elias, Safaei, Sina, Ghysels, An |
|---|---|
| Format: | Preprint |
| Publié: |
2026
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
Documents similaires
Estimating Full Path Lengths and Kinetics from Partial Path Transition Interface Sampling Simulations
par: Vervust, Wouter, et autres
Publié: (2026)
par: Vervust, Wouter, et autres
Publié: (2026)
Path sampling challenges in large biomolecular systems: RETIS and REPPTIS for ABL-imatinib kinetics
par: Vervust, Wouter, et autres
Publié: (2025)
par: Vervust, Wouter, et autres
Publié: (2025)
Generating Minimum Free Energy Paths With Denoising Diffusion Probabilistic Models
par: Grigorev, Vladimir
Publié: (2024)
par: Grigorev, Vladimir
Publié: (2024)
Implementation of Girsanov Reweighting in CP2K
par: Jähnigen, Sascha, et autres
Publié: (2026)
par: Jähnigen, Sascha, et autres
Publié: (2026)
Reweighting Estimators for Density Response in Path Integral Monte Carlo: Applications to linear, nonlinear and cross-species density response
par: Svensson, Pontus, et autres
Publié: (2026)
par: Svensson, Pontus, et autres
Publié: (2026)
Selecting High-Dimensional Representations of Physical Systems by Reweighted Diffusion Maps
par: Rydzewski, Jakub
Publié: (2024)
par: Rydzewski, Jakub
Publié: (2024)
General Quantum Alchemical Free Energy Simulations via Hamiltonian Interpolation
par: Li, Chenghan, et autres
Publié: (2024)
par: Li, Chenghan, et autres
Publié: (2024)
Non-Negative Least Squares Reweighting and Pruning of Quadrature Grids for Tensor Hypercontraction
par: Hillers-Bendtsen, Andreas Erbs, et autres
Publié: (2026)
par: Hillers-Bendtsen, Andreas Erbs, et autres
Publié: (2026)
Path Integral Lindblad Dynamics in Presence of Time-Dependent Fields
par: Bose, Amartya
Publié: (2026)
par: Bose, Amartya
Publié: (2026)
Reweighting scheme for the calculation of grand-canonical expectation values in quantum Monte Carlo simulations with a fermion sign problem
par: Hamann, Paul, et autres
Publié: (2025)
par: Hamann, Paul, et autres
Publié: (2025)
Optimal Rejection-Free Path Sampling
par: Lazzeri, Gianmarco, et autres
Publié: (2025)
par: Lazzeri, Gianmarco, et autres
Publié: (2025)
Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations
par: Rydzewski, Jakub, et autres
Publié: (2022)
par: Rydzewski, Jakub, et autres
Publié: (2022)
Pooling Solvent Mixtures for Solvation Free Energy Predictions
par: Leenhouts, Roel J., et autres
Publié: (2024)
par: Leenhouts, Roel J., et autres
Publié: (2024)
Quantum-Centric Alchemical Free Energy Calculations
par: Bazayeva, Milana, et autres
Publié: (2025)
par: Bazayeva, Milana, et autres
Publié: (2025)
Deterministic Path Search Algorithm on Free-Energy Landscape using Random Grids
par: Nagai, Tetsuro, et autres
Publié: (2024)
par: Nagai, Tetsuro, et autres
Publié: (2024)
Scale-Dependent Velocity Fluctuations Generated by Molecular Collisions
par: Barkman, Tristan
Publié: (2025)
par: Barkman, Tristan
Publié: (2025)
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations
par: Hilfiker, Mathias, et autres
Publié: (2025)
par: Hilfiker, Mathias, et autres
Publié: (2025)
Data-Efficient Multidimensional Free Energy Estimation via Physics-Informed Score Learning
par: Nagel, Daniel, et autres
Publié: (2026)
par: Nagel, Daniel, et autres
Publié: (2026)
Developing Orbital-Dependent Corrections for the Non-Additive Kinetic Energy in Subsystem Density Functional Theory
par: Eitelhuber, Larissa Sophie, et autres
Publié: (2024)
par: Eitelhuber, Larissa Sophie, et autres
Publié: (2024)
Breaking the Timescale Barrier: Generative Discovery of Conformational Free-Energy Landscapes and Transition Pathways
par: Tang, Chenyu, et autres
Publié: (2025)
par: Tang, Chenyu, et autres
Publié: (2025)
Fokker-Planck Score Learning: Efficient Free-Energy Estimation under Periodic Boundary Conditions
par: Nagel, Daniel, et autres
Publié: (2025)
par: Nagel, Daniel, et autres
Publié: (2025)
Binding Selectivity Analysis from Alchemical Receptor Hopping and Swapping Free Energy Calculations
par: Azimi, Solmaz, et autres
Publié: (2024)
par: Azimi, Solmaz, et autres
Publié: (2024)
Lambda-ABF: Simplified, Portable, Accurate and Cost-effective Alchemical Free Energy Computations
par: Lagardère, Louis, et autres
Publié: (2023)
par: Lagardère, Louis, et autres
Publié: (2023)
Automated Workflow for Absolute Binding Free Energy Calculations with Implicit Solvent and Double Decoupling
par: Ayoub, Steven, et autres
Publié: (2025)
par: Ayoub, Steven, et autres
Publié: (2025)
Computational Design of Boron-Free Triangular Molecules with Inverted Singlet-Triplet Energy Gap
par: Duszka, M. W., et autres
Publié: (2024)
par: Duszka, M. W., et autres
Publié: (2024)
Frequency-Dependent Vibronic Effects in Steady State Energy Transport
par: Calderón, Leonardo F., et autres
Publié: (2024)
par: Calderón, Leonardo F., et autres
Publié: (2024)
Enhancing Accuracy and Feature Insights in Hydration Free Energy Predictions for Small Molecules with Machine Learning
par: Han, Mingjun, et autres
Publié: (2024)
par: Han, Mingjun, et autres
Publié: (2024)
Chemical Interpretation of Time-Dependent Coupled-Cluster Theory
par: Krishnan, Aparna, et autres
Publié: (2026)
par: Krishnan, Aparna, et autres
Publié: (2026)
Reweighting free energy profiles between universal machine learning interatomic potentials for fast consensus building
par: Majumdar, Sauradeep, et autres
Publié: (2026)
par: Majumdar, Sauradeep, et autres
Publié: (2026)
Estimating Fluid-solid Interfacial Free Energies for Wettabilities: A Review of Molecular Simulation Methods
par: Yang, Yafan, et autres
Publié: (2024)
par: Yang, Yafan, et autres
Publié: (2024)
Collective Variable-Guided Engineering of the Free-Energy Surface of a Small Peptide
par: Medaparambath, Muralika, et autres
Publié: (2026)
par: Medaparambath, Muralika, et autres
Publié: (2026)
Neural Network Potential with Multi-Resolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution
par: Pultar, Felix, et autres
Publié: (2024)
par: Pultar, Felix, et autres
Publié: (2024)
Automated Microsolvation for Minimum Energy Path Construction in Solution
par: Türtscher, Paul L., et autres
Publié: (2025)
par: Türtscher, Paul L., et autres
Publié: (2025)
Learned Free-Energy Functionals from Pair-Correlation Matching for Dynamical Density Functional Theory
par: Ram, Karnik, et autres
Publié: (2025)
par: Ram, Karnik, et autres
Publié: (2025)
Relative Binding Free Energy Estimation of Congeneric Ligands and Macromolecular Mutants with the Alchemical Transfer with Coordinate Swapping Method
par: Gallicchio, Emilio
Publié: (2024)
par: Gallicchio, Emilio
Publié: (2024)
Path Dependence in Alchemical Calculations of Water Chemical Potential in Aqueous Electrolytes
par: Kacirani, Arlind, et autres
Publié: (2026)
par: Kacirani, Arlind, et autres
Publié: (2026)
ThermoLIB -- A Python Library for Constructing and Post-Processing Free Energy Surfaces to Extract Thermodynamic and Kinetic Properties
par: Bocus, Massimo, et autres
Publié: (2026)
par: Bocus, Massimo, et autres
Publié: (2026)
A Force-Kernel Reformulation of the Extended-System Adaptive Biasing Force for Free-Energy Calculations
par: Kang, Christopher, et autres
Publié: (2026)
par: Kang, Christopher, et autres
Publié: (2026)
Rigorous Quantum Thermodynamics from Entropic Path Integral Coarse-Graining
par: Shen, Jing, et autres
Publié: (2026)
par: Shen, Jing, et autres
Publié: (2026)
Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining
par: Duschatko, Blake R., et autres
Publié: (2024)
par: Duschatko, Blake R., et autres
Publié: (2024)
Documents similaires
-
Estimating Full Path Lengths and Kinetics from Partial Path Transition Interface Sampling Simulations
par: Vervust, Wouter, et autres
Publié: (2026) -
Path sampling challenges in large biomolecular systems: RETIS and REPPTIS for ABL-imatinib kinetics
par: Vervust, Wouter, et autres
Publié: (2025) -
Generating Minimum Free Energy Paths With Denoising Diffusion Probabilistic Models
par: Grigorev, Vladimir
Publié: (2024) -
Implementation of Girsanov Reweighting in CP2K
par: Jähnigen, Sascha, et autres
Publié: (2026) -
Reweighting Estimators for Density Response in Path Integral Monte Carlo: Applications to linear, nonlinear and cross-species density response
par: Svensson, Pontus, et autres
Publié: (2026)