ArticleChemical science2022
Multi-fidelity prediction of molecular optical peaks with deep learning.
Article in Chemical science, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
What it found
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Who cites it
20 citing papers in PubMed.
- Multiobjective Fluorescent Molecule Design with a Data-Physics Dual-Driven Generative Framework.JACS Au · 2026Article
- Challenges and Opportunities in Machine Learning for Light-Emitting Polymers.Macromolecular rapid communications · 2026Review
- Machine Learning Models with a Reject Option to Minimize Prediction Error: Application to Optical Properties of Dye Molecules.Research square · 2026Article
- Digitized dataset of aqueous acid dissociation constants.RSC advances · 2026Article
- Inverse Molecular Design for the Discovery of Organic Energy Transfer Photocatalysts: Bridging Global and Local Chemical Space Exploration.Journal of the American Chemical Society · 2026Article
- A conformational benchmark for optical property prediction with solvent-aware graph neural networks.Communications chemistry · 2026Article
- DyeDactic workflow to predict halochromism of biosynthetic colourants.Communications chemistry · 2026Article
- Interpretable machine learning integrated with TD-DFT descriptors and SHAP analysis for predicting the maximum absorption wavelength of azo dyes.RSC advances · 2025Article
- Enhanced Prediction of Absorption and Emission Wavelengths of Organic Compounds through Hybrid Graph Neural Network Architectures.ACS omega · 2025Article
- Multi-fidelity graph neural networks for predicting toluene/water partition coefficients.Journal of cheminformatics · 2025Article
- PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals.Scientific data · 2025Article
- Enhancing Activation Energy Predictions under Data Constraints Using Graph Neural Networks.Journal of chemical information and modeling · 2025Article
- Automatic Prediction of Molecular Properties Using Substructure Vector Embeddings within a Feature Selection Workflow.Journal of chemical information and modeling · 2025Article
- Differentiable modeling and optimization of non-aqueous Li-based battery electrolyte solutions using geometric deep learning.Nature communications · 2024Article
- ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support.Nucleic acids research · 2024Article
- Automatic Prediction of Peak Optical Absorption Wavelengths in Molecules Using Convolutional Neural Networks.Journal of chemical information and modeling · 2024Article
- Chemprop: A Machine Learning Package for Chemical Property Prediction.Journal of chemical information and modeling · 2024Article
- Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets.Journal of cheminformatics · 2023Article
- Characterizing Uncertainty in Machine Learning for Chemistry.Journal of chemical information and modeling · 2023Article
- For chemists, the AI revolution has yet to happen.Nature · 2023Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Optical properties are central to molecular design for many applications, including solar cells and biomedical imaging. A variety of
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.