Cover Image

Pushing the limits of one-dimensional NMR spectroscopy for automated structure elucidation using artificial intelligence

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Hu, Frank, Tubb, Jonathan M., Argyropoulos, Dimitris, Golotvin, Sergey, Elyashberg, Mikhail, Rotskoff, Grant M., Kanan, Matthew W., Markland, Thomas E.
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics Machine Learning
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning
by: Hu, Frank, et al.
Published: (2024)

Discrimination of omega‐3 fatty acid oil forms by combining NMR spectroscopy with artificial intelligence
by: Neulhwi Yeo, et al.
Published: (2025)

Scaling Transferable Coarse-graining with Mean Force Matching
by: Park, Abigail, et al.
Published: (2026)

Committor guided estimates of molecular transition rates
by: Mitchell, Andrew R., et al.
Published: (2024)

Two-dimensional electronic spectroscopy in the condensed phase using equivariant transformer accelerated molecular dynamics simulations
by: Kelly, Joseph, et al.
Published: (2025)

Hyperpolarized solution-state NMR spectroscopy with optically polarized crystals
by: Eichhorn, Tim R., et al.
Published: (2021)

Pushing the limits of unconstrained machine-learned interatomic potentials
by: Bigi, Filippo, et al.
Published: (2026)

Aligning Transformers with Continuous Feedback via Energy Rank Alignment
by: Chennakesavalu, Shriram, et al.
Published: (2024)

Accuracy and Efficiency Benchmarks of Pretrained Machine Learning Potentials for Molecular Simulations
by: Eastman, Peter, et al.
Published: (2026)

Two-dimensional electronic spectra from trajectory-based dynamics: pure-state Ehrenfest, spin-mapping, and mean classical path approaches
by: Lieberherr, Annina Z., et al.
Published: (2025)

Coherent signal detection in the statistical polarization regime enables high-resolution nanoscale NMR spectroscopy
by: von Grafenstein, Nick R., et al.
Published: (2025)

Can the combination of in situ differential impedance spectroscopy and 27Al NMR detect incongruent zeolite crystallization?
by: Vandenabeele, Dries, et al.
Published: (2024)

Non-Clifford diagonalization for measurement shot reduction in quantum expectation value estimation
by: Sawaya, Nicolas P. D., et al.
Published: (2024)

Defining chemical problems for artificial intelligence models
by: Joonyoung F. Joung
Published: (2026)

Analysis of concentration polarization in reverse osmosis and nanofiltration: zero-, one-, and two-dimensional models
by: Biesheuvel, P. M., et al.
Published: (2024)

Path Integral Methods in Atomistic Modelling: An Introduction
by: Ceriotti, Michele, et al.
Published: (2026)

The use of artificial intelligence in liquid crystal applications: A review
by: Sarah Chattha, et al.
Published: (2024)

Structural characterization of iron azadiethylthiolate complexes: Insights from NMR, crystallography, and ion mobility‐mass spectroscopy
by: Yu‐Chiao Liu, et al.
Published: (2024)

Intelligent design of nerve guidance conduits: An artificial intelligence‐driven fluid structure interaction study on modelling and optimization of nerve growth
by: Faridoddin Hassani, et al.
Published: (2024)

Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning
by: Eastman, Peter, et al.
Published: (2024)

Quantum sensing-enabled deuterium NMR spectroscopy with nanoscale sensitivity at low magnetic fields
by: Singh, Dileep, et al.
Published: (2026)

Relativistic atomic structure calculations in support of spectroscopy
by: Pašteka, L. F., et al.
Published: (2025)

Two-dimensional IR-Raman spectroscopy of vibrational polaritons: Role of dipole surfaces
by: Ji, Xinwei, et al.
Published: (2026)

Quantum-corrected NMR crystallography at scale
by: Kellner, Matthias, et al.
Published: (2026)

Fluorescence-detected two-dimensional electronic spectroscopy of a single molecule
by: Jana, Sanchayeeta, et al.
Published: (2024)

Deep learning of committor and explainable artificial intelligence analysis for identifying reaction coordinates
by: Mori, Toshifumi, et al.
Published: (2026)

Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions
by: Aurbakken, Einar, et al.
Published: (2023)

ChemFit: A framework for automated high-dimensional model parameter optimization
by: Sallermann, Moritz, et al.
Published: (2026)

Two-dimensional fluorescence spectroscopy with quantum entangled photons: Idler-referenced timing without pump detection
by: Fujihashi, Yuta, et al.
Published: (2025)

Two-dimensional spectroscopy of open quantum systems
by: Sun, Haoran, et al.
Published: (2024)

Separating orders of response in transient absorption and coherent multi-dimensional spectroscopy by intensity variation
by: Krich, Jacob J., et al.
Published: (2025)

Single-Crystal NMR for 17O in Alanine Enantiomers
by: Agarwal, Shiva, et al.
Published: (2025)

Local thermal probe in a one-dimensional chain: An efficient dissipaton-based approach
by: Qi, Hao-Yang, et al.
Published: (2026)

Two-dimensional fluorescence spectroscopy with quantum entangled photons and time- and frequency-resolved two-photon coincidence detection
by: Fujihashi, Yuta, et al.
Published: (2025)

Analysis of intramolecular modes of liquid water in two-dimensional spectroscopy: a classical hierarchical equations of motion approach
by: Hoshino, Ryotaro, et al.
Published: (2025)

Pushing Configuration-Interaction to the Limit: Towards Massively Parallel MCSCF Calculations
by: Vogiatzis, Konstantinos D., et al.
Published: (2017)

NMIRacle: Multi-modal Generative Molecular Elucidation from IR and NMR Spectra
by: Ottomano, Federico, et al.
Published: (2025)

Nonlinear order separation in two-dimensional electronic spectroscopy quantifies properties of higher-excited states
by: Mayershofer, Katja, et al.
Published: (2026)

v-Representability on a one-dimensional torus at elevated temperatures
by: Sutter, Sarina M., et al.
Published: (2025)

Solution of the v-representability problem on a one-dimensional torus
by: Sutter, Sarina M., et al.
Published: (2023)