Imagen de Portada

Thermodynamically Optimized Machine-learned Reaction Coordinates for Hydrophobic Ligand Dissociation

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Beyerle, Eric, Tiwary, Pratyush
Formato:	Preprint
Publicado:	2023
Materias:	Chemical Physics Statistical Mechanics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Inferring the Isotropic-nematic Phase Transition with Generative Machine Learning
por: Beyerle, Eric R., et al.
Publicado: (2024)

Recent advances in describing and driving crystal nucleation using machine learning and artificial intelligence
por: Beyerle, Eric R., et al.
Publicado: (2023)

Latent Thermodynamic Flows: Unified Representation Learning and Generative Modeling of Temperature-Dependent Behaviors from Limited Data
por: Qiu, Yunrui, et al.
Publicado: (2025)

Exponentially Tilted Thermodynamic Maps (expTM): Predicting Phase Transitions Across Temperature, Pressure, and Chemical Potential
por: Lee, Suemin, et al.
Publicado: (2025)

Augmenting Human Expertise in Weighted Ensemble Simulations through Deep Learning based Information Bottleneck
por: Wang, Dedi, et al.
Publicado: (2024)

Emergence of Open Chemical Reaction Network Thermodynamics within Closed Systems
por: Remlein, Benedikt, et al.
Publicado: (2026)

Coarse Graining Photo-Isomerization Reactions: Thermodynamic Consistency and Implications for Molecular Ratchets
por: Avanzini, Francesco, et al.
Publicado: (2025)

Thermodynamics of quantum oscillators
por: Caffarel, Michel
Publicado: (2025)

Classical and Multiscale Non-equilibrium Thermodynamics
por: Grmela, Miroslav, et al.
Publicado: (2025)

On Boltzmann Averaging in Ab Initio Thermodynamics
por: Heenen, Hendrik H., et al.
Publicado: (2025)

Driving and characterizing nucleation of urea and glycine polymorphs in water
por: Zou, Ziyue, et al.
Publicado: (2022)

Thermodynamics and transport in molten chloride salts and their mixtures
por: Cockrell, Cillian, et al.
Publicado: (2024)

From latent dynamics to meaningful representations
por: Wang, Dedi, et al.
Publicado: (2022)

Thermodynamic Circuits: Modeling chemical reaction networks with nonequilibrium conductance matrices
por: Raux, Paul, et al.
Publicado: (2024)

Thermodynamic potentials from a probabilistic view on the system-environment interaction energy
por: Rahbar, Mohammad, et al.
Publicado: (2025)

Markov State Models for Tracking Reaction Dynamics on Catalytic Nanoparticles
por: McCandler, Caitlin A., et al.
Publicado: (2026)

Thermodynamics: Extending and Reconstructing of Classical Theoretical Framework
por: Suye, Tang
Publicado: (2012)

Generative artificial intelligence for computational chemistry: a roadmap to predicting emergent phenomena
por: Tiwary, Pratyush, et al.
Publicado: (2024)

Thermodynamic and Stoichiometric Laws Ruling the Fates of Growing Systems
por: Kamimura, Atsushi, et al.
Publicado: (2023)

Evaluation of transition rates from nonequilibrium instantons
por: Heller, Eric R., et al.
Publicado: (2024)

Weighted Active Space Protocol for Multireference Machine-Learned Potentials
por: Seal, Aniruddha, et al.
Publicado: (2025)

Thermodynamics-inspired Explanations of Artificial Intelligence
por: Mehdi, Shams, et al.
Publicado: (2022)

Density diversity in training data governs thermodynamic transferability of machine learning interatomic potentials
por: Kim, Minwoo, et al.
Publicado: (2026)

Ab initio machine learning simulation of calcium carbonate from aqueous solutions to the solid state
por: Piaggi, Pablo M., et al.
Publicado: (2024)

Stochastic Thermodynamics of Cooperative Biomolecular Machines: Fluctuation Relations and Hidden Detailed Balance Breaking
por: Piephoff, D. Evan, et al.
Publicado: (2025)

Understanding Reaction Mechanisms from Start to Finish
por: Breebaart, Rik S., et al.
Publicado: (2025)

Pattern stability in reaction-diffusion systems depends on path entropy
por: Heller, Eric R., et al.
Publicado: (2026)

Universal Foundations of Thermodynamics: Entropy and Energy Beyond Equilibrium and Without Extensivity
por: Beretta, Gian Paolo
Publicado: (2026)

Density Functional Theory Predictions of Derivative Thermodynamic Properties of a Confined Fluid
por: Gor, Gennady Y., et al.
Publicado: (2026)

Description of the condensed phases of water in terms of Bose-Einstein condensates
por: Fillaux, François
Publicado: (2023)

Comment on "Validity of path thermodynamic description of reactive systems: Microscopic simulations''
por: Gaspard, Pierre
Publicado: (2023)

Universal thermodynamic bounds on the Fano factor of discriminatory networks with unidirectional transitions
por: Berx, Jonas, et al.
Publicado: (2023)

Analyzing multimodal probability measures with autoencoders
por: Lelièvre, Tony, et al.
Publicado: (2023)

Comprehensive Quantum Calculation of the First Dielectric Virial Coefficient of Water
por: Garberoglio, Giovanni, et al.
Publicado: (2023)

Electronic Friction Near Metal Surface: Incorporating Nuclear Quantum Effect with Ring Polymer Molecular Dynamics
por: Bi, Rui-Hao, et al.
Publicado: (2023)

The influence of multi-dimensionality and off-diagonal non-Markovian friction coupling on coarse-grained dynamics
por: Kiefer, Henrik, et al.
Publicado: (2025)

Local persistence exponent and its log-periodic oscillations
por: Ye, Yilin, et al.
Publicado: (2025)

Escape from textured adsorbing surfaces
por: Scher, Yuval, et al.
Publicado: (2024)

Correlation between the first-reaction time and the acquired boundary local time
por: Ye, Yilin, et al.
Publicado: (2025)

Physics-Informed Gaussian Process Inference of Liquid Structure from Scattering Data
por: Sullivan, Harry W., et al.
Publicado: (2025)