SELFIES and the future of molecular string representations

M Krenn, Q Ai, S Barthel, N Carson, A Frei, NC Frey… - Patterns, 2022 - cell.com
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 …

Artificial Intelligence for Surface‐Enhanced Raman Spectroscopy

X Bi, L Lin, Z Chen, J Ye - Small methods, 2024 - Wiley Online Library
Surface‐enhanced Raman spectroscopy (SERS), well acknowledged as a fingerprinting
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

K Rajan, HO Brinkhaus, MI Agea, A Zielesny… - Nature …, 2023 - nature.com
The number of publications describing chemical structures has increased steadily over the
last decades. However, the majority of published chemical information is currently not …

MolScribe: robust molecular structure recognition with image-to-graph generation

Y Qian, J Guo, Z Tu, Z Li, CW Coley… - Journal of Chemical …, 2023 - ACS Publications
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 …

DECIMER 1.0: deep learning for chemical image recognition using transformers

K Rajan, A Zielesny, C Steinbeck - Journal of Cheminformatics, 2021 - Springer
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 …

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 …

Openchemie: An information extraction toolkit for chemistry literature

V Fan, Y Qian, A Wang, A Wang… - Journal of Chemical …, 2024 - ACS Publications
Information extraction from chemistry literature is vital for constructing up-to-date reaction
databases for data-driven chemistry. Complete extraction requires combining information …

MolNexTR: a generalized deep learning model for molecular image recognition

Y Chen, CT Leung, Y Huang, J Sun, H Chen… - Journal of …, 2024 - Springer
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 …

Image2SMILES: Transformer‐based molecular optical recognition engine

I Khokhlov, L Krasnov, MV Fedorov… - Chemistry …, 2022 - Wiley Online Library
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 …

MolGrapher: Graph-based Visual Recognition of Chemical Structures

L Morin, M Danelljan, MI Agea… - Proceedings of the …, 2023 - openaccess.thecvf.com
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 …