ArticleAnalytical chemistry2021
UV-adVISor: Attention-Based Recurrent Neural Networks to Predict UV-Vis Spectra.
Article in Analytical chemistry, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
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Who cites it
12 citing papers in PubMed.
- Molspectra: a general framework for multi-spectra prediction from molecular structures.Journal of molecular modeling · 2026Article
- Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules.Chemical reviews · 2026Review
- Enhanced Prediction of Absorption and Emission Wavelengths of Organic Compounds through Hybrid Graph Neural Network Architectures.ACS omega · 2025Article
- Reasoning Language Model as Rule Finder: A Case Study on C-H Bond Activation Using 2D Metal-Organic Frameworks.ACS central science · 2025Article
- Predicting the Hallucinogenic Potential of Molecules Using Artificial Intelligence.ACS chemical neuroscience · 2024Article
- The Goldilocks paradigm: comparing classical machine learning, large language models, and few-shot learning for drug discovery applications.Communications chemistry · 2024Article
- Interactions of ferulic acid and ferulic acid methyl ester with endogenous proteins: Determination using the multi-methods.Heliyon · 2024Article
- Natural Products Dereplication: Databases and Analytical Methods.Progress in the chemistry of organic natural products · 2024Review
- Machine Learning Spectroscopy Using a 2-Stage, Generalized Constituent Contribution Protocol.Research (Washington, D.C.) · 2023Article
- The Commoditization of AI for Molecule Design.Artificial intelligence in the life sciences · 2022Article
- A semi-automated material exploration scheme to predict the solubilities of tetraphenylporphyrin derivatives.Communications chemistry · 2022Article
- Functional Output Regression for Machine Learning in Materials Science.Journal of chemical information and modeling · 2022Article
Corrections and comments
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Authors and funding
10 authors.
Funding
Abstract
Ultraviolet-visible (UV-Vis) absorption spectra are routinely collected as part of high-performance liquid chromatography (HPLC) analysis systems and can be used to identify chemical reaction products by comparison to the reference spectra. Here, we present UV-adVISor as a new computational tool for predicting the UV-Vis spectra from a molecule's structure alone. UV-Vis prediction was approached as a sequence-to-sequence problem. We utilized Long-Short Term Memory and attention-based neural networks with Extended Connectivity Fingerprint Diameter 6 or molecule SMILES to generate predictive models for the UV spectra. We have produced two spectrum datasets (dataset I,
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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.