相关论文: SMiCRM: A Benchmark Dataset of Mechanistic Molecul…
Identifying the chemical structure from a graphical representation, or image, of a molecule is a challenging pattern recognition task that would greatly benefit drug development. Yet, existing methods for chemical structure recognition do…
Optical Chemical Structure Recognition (OCSR) plays a pivotal role in modern chemical informatics, enabling the automated conversion of chemical structure images from scientific literature, patents, and educational materials into…
Understanding the chemical structure from a graphical representation of a molecule is a challenging image caption task that would greatly benefit molecule-centric scientific discovery. Variations in molecular images and caption subtasks…
Molecular structures are always depicted as 2D printed form in scientific documents like journal papers and patents. However, these 2D depictions are not machine-readable. Due to a backlog of decades and an increasing amount of these…
The crucial field of Optical Chemical Structure Recognition (OCSR) aims to transform chemical structure photographs into machine-readable formats so that chemical databases may be efficiently stored and queried. Although a number of OCSR…
Automatic extraction of chemical structures from scientific literature plays a crucial role in accelerating research across fields ranging from drug discovery to materials science. Patent documents, in particular, contain molecular…
Optical chemical structure recognition (OCSR) translates molecular images into machine-readable representations like SMILES strings or molecular graphs, but remains challenging in real-world documents due to inexhaustible variations in…
Optical Chemical Structure Recognition (OCSR) is critical for converting 2D molecular diagrams from printed literature into machine-readable formats. While Vision-Language Models have shown promise in end-to-end OCR tasks, their direct…
Optical Chemical Structure Recognition (OCSR) aims to translate molecular diagrams in scientific literature into machine-readable formats, but current systems remain unreliable on real-world images due to substantial visual and chemical…
Molecular structure recognition is the task of translating a molecular image into its graph structure. Significant variation in drawing styles and conventions exhibited in chemical literature poses a significant challenge for automating…
Like many scientific fields, new chemistry literature has grown at a staggering pace, with thousands of papers released every month. A large portion of chemistry literature focuses on new molecules and reactions between molecules. Most…
SMILES is a linear representation of chemical structures which encodes the connection table, and the stereochemistry of a molecule as a line of text with a grammar structure denoting atoms, bonds, rings and chains, and this information can…
In the field of chemical structure recognition, the task of converting molecular images into machine-readable data formats such as SMILES string stands as a significant challenge, primarily due to the varied drawing styles and conventions…
Optical Chemical Structure Recognition (OCSR) is essential for converting molecular images into machine-readable formats. While recent vision-language models (VLMs) have shown promise, their image-captioning approach often struggles with…
Modern research increasingly relies on automated methods to assist researchers. An example of this is Optical Chemical Structure Recognition (OCSR), which aids chemists in retrieving information about chemicals from large amounts of…
In drug discovery, knowledge of the graph structure of chemical compounds is essential. Many thousands of scientific articles in chemistry and pharmaceutical sciences have investigated chemical compounds, but in cases the details of the…
Chemical reaction mechanisms are the foundation of how chemists evaluate reactivity and feasibility, yet current Computer-Assisted Synthesis Planning (CASP) systems operate without this mechanistic reasoning. We introduce a computational…
In recent decades, chemistry publications and patents have increased rapidly. A significant portion of key information is embedded in molecular structure figures, complicating large-scale literature searches and limiting the application of…
The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the…
For several decades, chemical knowledge has been published in written text, and there have been many attempts to make it accessible, for example, by transforming such natural language text to a structured format. Although the discovered…