Related Experiment Video
Updated: Jan 9, 2026
08:49
Author Spotlight: Unveiling the Potential of VSFG Microscopy in Studying Mesoscopically Heterogeneous Self-Assembled Structures
Published on: December 1, 2023
2.0K
Dual-Path Global Awareness Transformer for Optical Chemical Structure Recognition
Rui Wang1, Yujin Ji2, Youyong Li1,2
1Macao Institute of Materials Science and Engineering, Faculty of Innovation Engineering, Macau University of Science and Technology, Taipa, Macau 999078, China.
The Journal of Physical Chemistry Letters
|December 8, 2025
Summary
This study introduces the dual-path global awareness transformer (DGAT) to improve optical chemical structure recognition (OCSR). DGAT enhances sequence generation accuracy for complex chemical structures, achieving state-of-the-art results.
Area of Science:
- Materials Science
- Computer Science
- Cheminformatics
Background:
- Optical chemical structure recognition (OCSR) reconstructs chemical graphics into machine-readable sequences.
- Current multimodal fusion methods struggle with global context and complex motifs, leading to sequence errors.
- Challenges include recognizing intricate structures like rings and long chains accurately.
Purpose of the Study:
- To develop an advanced model for accurate OCSR sequence generation.
- To overcome limitations of existing methods in capturing global context and handling complex chemical motifs.
- To improve the symbolic accuracy and chemical precision of generated sequences.
Main Methods:
- Proposed the dual-path global awareness transformer (DGAT) model.
- Introduced a cascaded global feature enhancement (CGFE) module for emphasizing global context and bridging cross-modal gaps.
- Implemented a sparse differential global-local attention (SDGLA) module for dynamic capture of global-local feature differences.
Main Results:
- DGAT achieved state-of-the-art (SOTA) performance on a newly constructed evaluation dataset.
- Achieved BLEU-4 score of 0.840 (+5.3%), ROUGE-L score of 0.908 (+1.9%), and mean Tanimoto similarity of 0.988 (+1.2%) over the best published model.
- Demonstrated superior ability in generating symbolically accurate and chemically precise sequences.
Conclusions:
- The proposed DGAT model significantly advances OCSR capabilities.
- DGAT effectively addresses the limitations of previous methods in handling complex chemical structures.
- The model's performance confirms its potential for precise chemical information extraction from graphics.
Related Concept Videos
01:27Inductive Effects on Chemical Shift: Overview
2.0K
The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
2.0K
01:16UV–Vis Spectroscopy: Molecular Electronic Transitions
2.7K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
2.7K
02:25Molecules with Multiple Chiral Centers
14.7K
Molecules that possess multiple chiral centers can afford a large number of stereoisomers. For instance, while some molecules like 2-butanol have one chiral center, defined as a tetrahedral carbon atom with four different substituents attached, several molecules like butane-2,3-diol have multiple chiral centers. A simple formula to predict the number of stereoisomers possible for a molecule with n chiral centers is 2n. However, there can be a lower number where some of the stereoisomers are...
14.7K
01:29UV–Vis Spectroscopy: Woodward–Fieser Rules
28.0K
UV–Visible absorption spectra of conjugated dienes arise from the lowest energy π → π* transitions. The light-absorbing part of the molecule is called the chromophore, and the substituents directly attached to the chromophore are called auxochromes. A strong correlation exists between the absorption maxima, λmax, and the structure of a conjugated π system. The Woodward–Fieser rules predict the value of λmax for a given structure by adding the...
28.0K
01:17Chemical Shift: Internal References and Solvent Effects
1.2K
In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
1.2K
01:32UV–Vis Spectroscopy of Conjugated Systems
8.2K
Organic compounds with conjugated double bonds show strong absorption features in the UV–visible region of the electromagnetic spectrum attributed to π → π* electronic excitations. Generally, a UV–vis absorption spectrum is recorded as a plot of absorbance vs wavelength. The wavelength of maximum absorbance, which manifests as a peak in the absorption spectrum, is denoted as λmax.
One of the factors influencing λmax is the extent of conjugation in...
One of the factors influencing λmax is the extent of conjugation in...
8.2K