Saved in:
| Main Authors: | Shen, Jing, Ye, Ziyan, Du, Ming-Zheng, He, Shi-Yu, Zhang, Dong H., Zeng, Jia-Xi, Kapil, Venkat, Fang, Wei |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2602.18821 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
On the role of nuclear quantum effects on the stability of peptides
by: Shen, Jing, et al.
Published: (2025)
by: Shen, Jing, et al.
Published: (2025)
Harmonic-to-anharmonic thermodynamic integration made simple using REG TI
by: Kapil, Venkat
Published: (2026)
by: Kapil, Venkat
Published: (2026)
The Good, the Bad, and the Ugly of Atomistic Learning for "Clusters-to-Bulk" Generalization
by: Gawkowski, Mikołaj J., et al.
Published: (2025)
by: Gawkowski, Mikołaj J., et al.
Published: (2025)
Effective classical potential for quantum statistical averages
by: Sadhasivam, Vijay Ganesh, et al.
Published: (2026)
by: Sadhasivam, Vijay Ganesh, et al.
Published: (2026)
Accurate nuclear quantum statistics on machine-learned classical effective potentials
by: Zaporozhets, Iryna, et al.
Published: (2024)
by: Zaporozhets, Iryna, et al.
Published: (2024)
Vibrational Spectra of Materials and Molecules from Partially-Adiabatic Elevated-Temperature Centroid Molecular Dynamics
by: Castro, Jorge, et al.
Published: (2025)
by: Castro, Jorge, et al.
Published: (2025)
Uncertainty in the era of machine learning for atomistic modeling
by: Grasselli, Federico, et al.
Published: (2025)
by: Grasselli, Federico, et al.
Published: (2025)
Coarse-Graining in Quantum Mechanics: Distinguishable and Indistinguishable Particles
by: Sahrmann, Patrick G., et al.
Published: (2025)
by: Sahrmann, Patrick G., et al.
Published: (2025)
Coarse Graining Photo-Isomerization Reactions: Thermodynamic Consistency and Implications for Molecular Ratchets
by: Avanzini, Francesco, et al.
Published: (2025)
by: Avanzini, Francesco, et al.
Published: (2025)
Thermodynamic Transferability in Coarse-Grained Force Fields using Graph Neural Networks
by: Shinkle, Emily, et al.
Published: (2024)
by: Shinkle, Emily, et al.
Published: (2024)
Coarse-Grained Geometric Quantum Dynamics in the Tensor Network Representation
by: Sha, Mo, et al.
Published: (2026)
by: Sha, Mo, et al.
Published: (2026)
The Wetting of H$_2$O by CO$_2$
by: Brookes, Samuel G. H., et al.
Published: (2024)
by: Brookes, Samuel G. H., et al.
Published: (2024)
CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism
by: Brookes, Samuel G. H., et al.
Published: (2025)
by: Brookes, Samuel G. H., et al.
Published: (2025)
Introduction to machine learning potentials for atomistic simulations
by: Thiemann, Fabian L., et al.
Published: (2024)
by: Thiemann, Fabian L., et al.
Published: (2024)
Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining
by: Duschatko, Blake R., et al.
Published: (2024)
by: Duschatko, Blake R., et al.
Published: (2024)
Learning Thermal Response Forces: A Method for Extending the Thermodynamic Transferability of Coarse-Grained Models via Machine-Learning
by: Sahrmann, Patrick G., et al.
Published: (2026)
by: Sahrmann, Patrick G., et al.
Published: (2026)
An accurate and efficient framework for modelling the surface chemistry of ionic materials
by: Shi, Benjamin X., et al.
Published: (2024)
by: Shi, Benjamin X., et al.
Published: (2024)
Instanton Theory for Nonadiabatic Tunneling through Near-Barrier Crossings
by: Ye, Ziyan, et al.
Published: (2025)
by: Ye, Ziyan, et al.
Published: (2025)
Attention-Based Functional-Group Coarse-Graining: A Deep Learning Framework for Molecular Prediction and Design
by: Han, Ming, et al.
Published: (2025)
by: Han, Ming, et al.
Published: (2025)
Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals
by: Benali, Anouar, et al.
Published: (2025)
by: Benali, Anouar, et al.
Published: (2025)
Improved Memory Truncation Scheme for Quasi-Adiabatic Propagator Path Integral via Influence Functional Renormalization
by: Liu, Limin, et al.
Published: (2024)
by: Liu, Limin, et al.
Published: (2024)
Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations
by: Kapil, Venkat, et al.
Published: (2019)
by: Kapil, Venkat, et al.
Published: (2019)
Efficient Simulation of Non-Markovian Path Integrals via Imaginary Time Evolution of an Effective Hamiltonian
by: Yang, Xiaoyu, et al.
Published: (2026)
by: Yang, Xiaoyu, et al.
Published: (2026)
Adversarial Training for Dynamics Matching in Coarse-Grained Models
by: Wang, Yihang, et al.
Published: (2025)
by: Wang, Yihang, et al.
Published: (2025)
Geometric Phase Effect in Thermodynamic Properties and in the Imaginary-Time Multi-Electronic-State Path Integral Formulation
by: Zhai, Yu, et al.
Published: (2026)
by: Zhai, Yu, et al.
Published: (2026)
fix pimd/langevin: An Efficient Implementation of Path Integral Molecular Dynamics in LAMMPS
by: Li, Yifan, et al.
Published: (2026)
by: Li, Yifan, et al.
Published: (2026)
Coarse-Grained Boltzmann Generators
by: Chen, Weilong, et al.
Published: (2026)
by: Chen, Weilong, et al.
Published: (2026)
Efficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials
by: Pracht, Philipp, et al.
Published: (2024)
by: Pracht, Philipp, et al.
Published: (2024)
Path Integral Methods in Atomistic Modelling: An Introduction
by: Ceriotti, Michele, et al.
Published: (2026)
by: Ceriotti, Michele, et al.
Published: (2026)
Mapping Still Matters: Coarse-Graining with Machine Learning Potentials
by: Görlich, Franz, et al.
Published: (2025)
by: Görlich, Franz, et al.
Published: (2025)
Path Integral Brownian Chain Molecular Dynamics: A Simple Approximation of Quantum Vibrational Dynamics
by: Shiga, Motoyuki
Published: (2024)
by: Shiga, Motoyuki
Published: (2024)
Modeling Interfacial Electron Transfer using Path Integral Molecular Dynamics
by: Park, Yoonjae, et al.
Published: (2025)
by: Park, Yoonjae, et al.
Published: (2025)
Navigating Chemical Space: Multi-Level Bayesian Optimization with Hierarchical Coarse-Graining
by: Walter, Luis J., et al.
Published: (2025)
by: Walter, Luis J., et al.
Published: (2025)
Reaction Dynamics for the [NNO] System from State-Resolved and Coarse-Grained Models
by: Veliz, Juan Carlos San Vicente, et al.
Published: (2025)
by: Veliz, Juan Carlos San Vicente, et al.
Published: (2025)
Knowledge Distillation of Noisy Force Labels for Improved Coarse-Grained Force Fields
by: Olowookere, Feranmi V., et al.
Published: (2025)
by: Olowookere, Feranmi V., et al.
Published: (2025)
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
by: Kaur, Harveen, et al.
Published: (2024)
by: Kaur, Harveen, et al.
Published: (2024)
Operator Forces For Coarse-Grained Molecular Dynamics
by: Klein, Leon, et al.
Published: (2025)
by: Klein, Leon, et al.
Published: (2025)
Nanoconfined superionic water is a molecular superionic
by: Coles, Samuel W., et al.
Published: (2025)
by: Coles, Samuel W., et al.
Published: (2025)
Path Integral Lindblad Dynamics in Presence of Time-Dependent Fields
by: Bose, Amartya
Published: (2026)
by: Bose, Amartya
Published: (2026)
The Entropic Barrier around the Conical Intersection Seam
by: Dietschreit, Johannes C. B., et al.
Published: (2026)
by: Dietschreit, Johannes C. B., et al.
Published: (2026)
Similar Items
-
On the role of nuclear quantum effects on the stability of peptides
by: Shen, Jing, et al.
Published: (2025) -
Harmonic-to-anharmonic thermodynamic integration made simple using REG TI
by: Kapil, Venkat
Published: (2026) -
The Good, the Bad, and the Ugly of Atomistic Learning for "Clusters-to-Bulk" Generalization
by: Gawkowski, Mikołaj J., et al.
Published: (2025) -
Effective classical potential for quantum statistical averages
by: Sadhasivam, Vijay Ganesh, et al.
Published: (2026) -
Accurate nuclear quantum statistics on machine-learned classical effective potentials
by: Zaporozhets, Iryna, et al.
Published: (2024)