Saved in:
| Main Authors: | Barrett, Rhyan, Curth, Robin, Westermayr, Julia |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2604.12607 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Reinforcement learning for traversing chemical structure space: Optimizing transition states and minimum energy paths of molecules
by: Barrett, Rhyan, et al.
Published: (2023)
by: Barrett, Rhyan, et al.
Published: (2023)
Transferable excited-state dynamics enable screening of fluorescent protein chromophores
by: Barrett, Rhyan, et al.
Published: (2026)
by: Barrett, Rhyan, et al.
Published: (2026)
Transferable Machine Learning Potential X-MACE for Excited States using Integrated DeepSets
by: Barrett, Rhyan, et al.
Published: (2025)
by: Barrett, Rhyan, et al.
Published: (2025)
Statistics makes a difference: Machine learning adsorption dynamics of functionalized cyclooctine on Si(001) at DFT accuracy
by: Weiske, Hendrik, et al.
Published: (2025)
by: Weiske, Hendrik, et al.
Published: (2025)
Machine learning for smell: Ordinal odor strength prediction of molecular perfumery components
by: Fichtelmann, Peter, et al.
Published: (2025)
by: Fichtelmann, Peter, et al.
Published: (2025)
Incorporating Long-Range Interactions via the Multipole Expansion into Ground and Excited-State Molecular Simulations
by: Barrett, Rhyan, et al.
Published: (2025)
by: Barrett, Rhyan, et al.
Published: (2025)
Selected multi-criteria decision-making methods and their applications to product and system design
by: Wang, Zhiyuan, et al.
Published: (2024)
by: Wang, Zhiyuan, et al.
Published: (2024)
HierarchicalEOM.jl: An efficient Julia framework for hierarchical equations of motion in open quantum systems
by: Huang, Yi-Te, et al.
Published: (2023)
by: Huang, Yi-Te, et al.
Published: (2023)
Accelerating inverse materials design using generative diffusion models with reinforcement learning
by: Chen, Junwu, et al.
Published: (2025)
by: Chen, Junwu, et al.
Published: (2025)
Ab initio path integral Monte Carlo simulations of warm dense two-component systems without fixed nodes: structural properties
by: Dornheim, Tobias, et al.
Published: (2024)
by: Dornheim, Tobias, et al.
Published: (2024)
Renormalized Internally-Contracted Multireference Coupled Cluster with Perturbative Triples
by: Feldmann, Robin, et al.
Published: (2024)
by: Feldmann, Robin, et al.
Published: (2024)
Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials
by: Tiefenbacher, Maximilian X., et al.
Published: (2025)
by: Tiefenbacher, Maximilian X., et al.
Published: (2025)
Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation
by: Vargas-Hernández, R. A., et al.
Published: (2022)
by: Vargas-Hernández, R. A., et al.
Published: (2022)
DPA-2: a large atomic model as a multi-task learner
by: Zhang, Duo, et al.
Published: (2023)
by: Zhang, Duo, et al.
Published: (2023)
Understanding multi-fidelity training of machine-learned force-fields
by: Gardner, John L. A., et al.
Published: (2025)
by: Gardner, John L. A., et al.
Published: (2025)
KinetiX: A performance portable code generator for chemical kinetics and transport properties
by: Danciu, Bogdan A., et al.
Published: (2024)
by: Danciu, Bogdan A., et al.
Published: (2024)
Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory
by: Szenes, Kalman, et al.
Published: (2025)
by: Szenes, Kalman, et al.
Published: (2025)
Exploiting correlations in multi-coincidence Coulomb explosion patterns for differentiating molecular structures using machine learning
by: Venkatachalam, Anbu Selvam, et al.
Published: (2025)
by: Venkatachalam, Anbu Selvam, et al.
Published: (2025)
Truncated Variational Hamiltonian Ansatz: efficient quantum circuit design for quantum chemistry and material science
by: Possel, Clemens, et al.
Published: (2025)
by: Possel, Clemens, et al.
Published: (2025)
Exact and model exchange-correlation potentials for open-shell systems
by: Kanungo, Bikash, et al.
Published: (2023)
by: Kanungo, Bikash, et al.
Published: (2023)
Atomistic evolution of active sites in multi-component heterogeneous catalysts
by: Owen, Cameron J., et al.
Published: (2024)
by: Owen, Cameron J., et al.
Published: (2024)
The stable behavior of low thermal conductivity in 1T-sandwich structure with different components
by: Zhou, E, et al.
Published: (2022)
by: Zhou, E, et al.
Published: (2022)
Accelerated Inorganic Electrides Discovery by Generative Models and Hierarchical Screening
by: Tao, Shuo, et al.
Published: (2026)
by: Tao, Shuo, et al.
Published: (2026)
The seeding method: A test case for classical nucleation theory in small systems
by: Philippe, Thomas, et al.
Published: (2025)
by: Philippe, Thomas, et al.
Published: (2025)
A note on accurate pressure calculations of Coulomb systems with periodic boundary conditions
by: Li, Lei, et al.
Published: (2024)
by: Li, Lei, et al.
Published: (2024)
Spin adaptation of the cumulant expansions of reduced density matrices
by: Liebert, Julia, et al.
Published: (2025)
by: Liebert, Julia, et al.
Published: (2025)
Coupled-cluster pairing models for radicals with strong correlations
by: Lehtola, Susi, et al.
Published: (2025)
by: Lehtola, Susi, et al.
Published: (2025)
Inverse-design of two-dimensional magnonic crystals via topology optimization with frequency-domain micromagnetics
by: Nagaoka, Ryunosuke, et al.
Published: (2026)
by: Nagaoka, Ryunosuke, et al.
Published: (2026)
Fully dynamic G3W2 self-energy for finite systems: Formulas and benchmark
by: Bruneval, Fabien, et al.
Published: (2024)
by: Bruneval, Fabien, et al.
Published: (2024)
Machine learning models for atom-diatom reactions across isotopologues
by: Julian, Daniel, et al.
Published: (2024)
by: Julian, Daniel, et al.
Published: (2024)
Petrov-Galerkin model reduction for thermochemical nonequilibrium gas mixtures
by: Zanardi, Ivan, et al.
Published: (2024)
by: Zanardi, Ivan, et al.
Published: (2024)
Formal O(N3) scaling GW calculations by block tensor decomposition for large molecule systems
by: Zhang, Yueyang, et al.
Published: (2025)
by: Zhang, Yueyang, et al.
Published: (2025)
How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?
by: Zope, Rajendra R., et al.
Published: (2024)
by: Zope, Rajendra R., et al.
Published: (2024)
Local and Global Expansivity in Water
by: Gabriel, Jan Philipp, et al.
Published: (2024)
by: Gabriel, Jan Philipp, et al.
Published: (2024)
Basis set generation and optimization in the NISQ era with Quiqbox.jl
by: Wang, Weishi, et al.
Published: (2022)
by: Wang, Weishi, et al.
Published: (2022)
Parallel athermal quasistatic deformation stepping of molecular systems
by: Reihn, Maximilian, et al.
Published: (2025)
by: Reihn, Maximilian, et al.
Published: (2025)
Time-dependent Gaussian basis sets for many-body systems using Rothe's method: A mean-field study
by: Schrader, Simon Elias, et al.
Published: (2025)
by: Schrader, Simon Elias, et al.
Published: (2025)
Ab initio relativistic treatment of the intercombination $a^3Π-X^1Σ^+$ Cameron system of the CO molecule
by: Mosyagin, Nikolai S., et al.
Published: (2020)
by: Mosyagin, Nikolai S., et al.
Published: (2020)
BoostMD: Accelerating molecular sampling by leveraging ML force field features from previous time-steps
by: Schaaf, Lars L., et al.
Published: (2024)
by: Schaaf, Lars L., et al.
Published: (2024)
An effective bath state approach to model infrared spectroscopy and intramolecular dynamics in complex molecules
by: Attal, Loïse, et al.
Published: (2025)
by: Attal, Loïse, et al.
Published: (2025)
Similar Items
-
Reinforcement learning for traversing chemical structure space: Optimizing transition states and minimum energy paths of molecules
by: Barrett, Rhyan, et al.
Published: (2023) -
Transferable excited-state dynamics enable screening of fluorescent protein chromophores
by: Barrett, Rhyan, et al.
Published: (2026) -
Transferable Machine Learning Potential X-MACE for Excited States using Integrated DeepSets
by: Barrett, Rhyan, et al.
Published: (2025) -
Statistics makes a difference: Machine learning adsorption dynamics of functionalized cyclooctine on Si(001) at DFT accuracy
by: Weiske, Hendrik, et al.
Published: (2025) -
Machine learning for smell: Ordinal odor strength prediction of molecular perfumery components
by: Fichtelmann, Peter, et al.
Published: (2025)