Image de couverture de livre

Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Du, Yuanqi, Plainer, Michael, Brekelmans, Rob, Duan, Chenru, Noé, Frank, Gomes, Carla P., Aspuru-Guzik, Alán, Neklyudov, Kirill
Format:	Preprint
Publié:	2024
Sujets:	Machine Learning Artificial Intelligence Biological Physics Chemical Physics
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Generalized Flow Matching for Transition Dynamics Modeling
par: Wang, Haibo, et autres
Publié: (2024)

Consistent Sampling and Simulation: Molecular Dynamics with Energy-Based Diffusion Models
par: Plainer, Michael, et autres
Publié: (2025)

Efficient Evolutionary Search Over Chemical Space with Large Language Models
par: Wang, Haorui, et autres
Publié: (2024)

Navigating Chemical Space with Latent Flows
par: Wei, Guanghao, et autres
Publié: (2024)

React-OT: Optimal Transport for Generating Transition State in Chemical Reactions
par: Duan, Chenru, et autres
Publié: (2024)

Scalable Autoregressive 3D Molecule Generation
par: Cheng, Austin H., et autres
Publié: (2025)

A Priori Sampling of Transition States with Guided Diffusion
par: Lim, Hyukjun, et autres
Publié: (2026)

SynTwins: A Retrosynthesis-Guided Framework for Synthesizable Molecular Analog Generation
par: Chen, Shuan, et autres
Publié: (2025)

ELECTRA: A Cartesian Network for 3D Charge Density Prediction with Floating Orbitals
par: Elsborg, Jonas, et autres
Publié: (2025)

Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation
par: Vargas-Hernández, R. A., et autres
Publié: (2022)

NATPS: Nonadiabatic Transition Path Sampling Using Time-Reversible MASH Dynamics
par: Yang, Xiran, et autres
Publié: (2026)

Estimating Full Path Lengths and Kinetics from Partial Path Transition Interface Sampling Simulations
par: Vervust, Wouter, et autres
Publié: (2026)

Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models
par: Lu, Jieyu, et autres
Publié: (2024)

Stiefel Flow Matching for Moment-Constrained Structure Elucidation
par: Cheng, Austin, et autres
Publié: (2024)

Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance
par: Cheng, Austin, et autres
Publié: (2023)

Discovering Reaction Mechanisms with Transition Path Sampling-Based Active Learning of Machine-Learned Potentials
par: Lal, Ashique, et autres
Publié: (2026)

Global Plane Waves From Local Gaussians: Periodic Charge Densities in a Blink
par: Elsborg, Jonas, et autres
Publié: (2026)

HORM: A Large Scale Molecular Hessian Database for Optimizing Reactive Machine Learning Interatomic Potentials
par: Cui, Taoyong, et autres
Publié: (2025)

Building-Block Aware Generative Modeling for 3D Crystals of Metal Organic Frameworks
par: Duan, Chenru, et autres
Publié: (2025)

Shoot from the HIP: Hessian Interatomic Potentials without derivatives
par: Burger, Andreas, et autres
Publié: (2025)

Optimal Rejection-Free Path Sampling
par: Lazzeri, Gianmarco, et autres
Publié: (2025)

Constructing Generalized Sample Transition Probabilities with Biased Simulations
par: Wang, Yanbin, et autres
Publié: (2025)

Reducing the Cost of Energy Differences in Variational Monte Carlo with Spotlight Sampling
par: Bumann, Sonja, et autres
Publié: (2025)

Electrochemistry-Enhanced Dynamic Paths Sampling Unveiling Nuclear Quantum Effects in Electrocatalysis
par: Fu, Li, et autres
Publié: (2025)

MōLe-Λ: Learning the Coupled-Cluster Response State for Energies, Gradients, and Properties
par: Burger, Andreas, et autres
Publié: (2026)

FEAT: Free energy Estimators with Adaptive Transport
par: He, Jiajun, et autres
Publié: (2025)

Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer
par: Schleich, Philipp, et autres
Publié: (2024)

Generative Pseudo-Force Fields for Molecular Generation
par: Hessmann, Stefaan Simon Pierre, et autres
Publié: (2026)

Transition Path and Interface Sampling of Stochastic Schrödinger Dynamics
par: Christie, Robson, et autres
Publié: (2024)

Enhanced Diffusion Sampling: Efficient Rare Event Sampling and Free Energy Calculation with Diffusion Models
par: Xie, Yu, et autres
Publié: (2026)

Transferable Boltzmann Generators
par: Klein, Leon, et autres
Publié: (2024)

Action-Minimization Meets Generative Modeling: Efficient Transition Path Sampling with the Onsager-Machlup Functional
par: Raja, Sanjeev, et autres
Publié: (2025)

Sample-based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds
par: Shivpuje, Saurabh, et autres
Publié: (2025)

Representative Random Sampling of Chemical Space
par: Monterrubio-Chanca, Diego J., et autres
Publié: (2025)

Revisiting Sampling Strategies for Molecular Generation
par: Ni, Yuyan, et autres
Publié: (2025)

An improved penalty-based excited-state variational Monte Carlo approach with deep-learning ansatzes
par: Szabó, P. Bernát, et autres
Publié: (2024)

El Agente Sólido: A New Age(nt) for Solid State Simulations
par: Kumar, Sai Govind Hari, et autres
Publié: (2026)

Learning data efficient coarse-grained molecular dynamics from forces and noise
par: Durumeric, Aleksander E. P., et autres
Publié: (2024)

Sampling the reciprocal Coulomb potential in finite and anisotropic cells
par: Schäfer, Tobias, et autres
Publié: (2023)

An Efficient Integrator Scheme for Sampling the (Quantum) Isobaric-Isothermal Ensemble in (Path Integral) Molecular Dynamics Simulations
par: Liang, Weihao, et autres
Publié: (2025)