SELFIES and the future of molecular string representations
Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad
applications to challenging tasks in chemistry and materials science. Examples include the …
applications to challenging tasks in chemistry and materials science. Examples include the …
Artificial Intelligence for Surface‐Enhanced Raman Spectroscopy
Surface‐enhanced Raman spectroscopy (SERS), well acknowledged as a fingerprinting
and sensitive analytical technique, has exerted high applicational value in a broad range of …
and sensitive analytical technique, has exerted high applicational value in a broad range of …
DECIMER. ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications
The number of publications describing chemical structures has increased steadily over the
last decades. However, the majority of published chemical information is currently not …
last decades. However, the majority of published chemical information is currently not …
MolScribe: robust molecular structure recognition with image-to-graph generation
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 …
structure. Significant variation in drawing styles and conventions exhibited in chemical …
DECIMER 1.0: deep learning for chemical image recognition using transformers
The amount of data available on chemical structures and their properties has increased
steadily over the past decades. In particular, articles published before the mid-1990 are …
steadily over the past decades. In particular, articles published before the mid-1990 are …
SwinOCSR: end-to-end optical chemical structure recognition using a Swin Transformer
Z Xu, J Li, Z Yang, S Li, H Li - Journal of Cheminformatics, 2022 - Springer
Optical chemical structure recognition from scientific publications is essential for
rediscovering a chemical structure. It is an extremely challenging problem, and current rule …
rediscovering a chemical structure. It is an extremely challenging problem, and current rule …
Openchemie: An information extraction toolkit for chemistry literature
Information extraction from chemistry literature is vital for constructing up-to-date reaction
databases for data-driven chemistry. Complete extraction requires combining information …
databases for data-driven chemistry. Complete extraction requires combining information …
MolNexTR: a generalized deep learning model for molecular image recognition
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 …
machine-readable data formats such as SMILES string stands as a significant challenge …
Image2SMILES: Transformer‐based molecular optical recognition engine
The rise of deep learning in various scientific and technology areas promotes the
development of AI‐based tools for information retrieval. Optical recognition of organic …
development of AI‐based tools for information retrieval. Optical recognition of organic …
MolGrapher: Graph-based Visual Recognition of Chemical Structures
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 …
discovery of new materials and drugs. Much of the critical information in patent documents …