ArticleChemical science2017
Machine learning molecular dynamics for the simulation of infrared spectra.
Article in Chemical science, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 113 papers.
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Who cites it
113 citing papers in PubMed.
- Evaluating 2D and 3D graph encoders for infrared-based organic structure verification.Digital discovery · 2026Article
- Car-Parrinello molecular dynamics of QMAP-DMSO microsolvation: first-shell structure and solvent-induced polarization.Journal of molecular modeling · 2026Article
- Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy.Journal of chemical theory and computation · 2026Article
- A versatile method for accurately predicting electronic absorption spectra of tetrapyrrole macrocycles.Scientific reports · 2026Article
- Benchmarking the performance of uncertainty quantification methods for neural network-based interatomic potentials.Journal of cheminformatics · 2026Article
- Machine-Learning Ice Spectra: From 1 to 256 Features.Journal of chemical theory and computation · 2026Article
- Multiscale Machine Learning Prediction of Infrared Spectra of Solvated Molecules.Journal of chemical theory and computation · 2026Article
- ML Workflows for Screening Degradation-Relevant Properties of Forever Chemicals.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- The CP2K Program Package Made Simple.The journal of physical chemistry. B · 2026Article
- Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations.Digital discovery · 2026Article
- Machine learning spectroscopy to advance computation and analysis.Chemical science · 2025Review
- Machine Learned Fock Matrix.JACS Au · 2025Article
- IR Spectroscopy: From Experimental Spectra to High-Resolution Structural Analysis by Integrating Simulations and Machine Learning.The journal of physical chemistry. B · 2025Article
- Predictive design of crystallographic chiral separation.Nature communications · 2025Article
- Surface Hopping Nested Instances Training Set for Excited-state Learning.Scientific data · 2025Article
- Does Hessian Data Improve the Performance of Machine Learning Potentials?Journal of chemical theory and computation · 2025Article
- Unlocking the Potential of Machine Learning in Enhancing Quantum Chemical Calculations for Infrared Spectral Prediction.ACS omega · 2025Article
- Computer aided study on cyclic tetrapeptide based ligands as potential inhibitors of Proplasmepsin IV.Scientific reports · 2025Article
- A beginner's approach to deep learning applied to VS and MD techniques.Journal of cheminformatics · 2025Review
- Increasing the Accuracy and Robustness of the CHARMM General Force Field with an Expanded Training Set.Journal of chemical theory and computation · 2025Article
53 more citing papers are in PubMed but not listed here.
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects - typically neglected by conventional quantum chemistry approaches - we base our machine learning strategy on
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Registered trials
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