[HTML][HTML] Open data and algorithms for open science in AI-driven molecular informatics
Recent years have seen a sharp increase in the development of deep learning and artificial
intelligence-based molecular informatics. There has been a growing interest in applying …
intelligence-based molecular informatics. There has been a growing interest in applying …
Interactive quantum chemistry enabled by machine learning, graphical processing units, and cloud computing
Modern quantum chemistry algorithms are increasingly able to accurately predict molecular
properties that are useful for chemists in research and education. Despite this progress …
properties that are useful for chemists in research and education. Despite this progress …
Img2Mol–accurate SMILES recognition from molecular graphical depictions
The automatic recognition of the molecular content of a molecule's graphical depiction is an
extremely challenging problem that remains largely unsolved despite decades of research …
extremely challenging problem that remains largely unsolved despite decades of research …
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 …
Discovery of multitarget inhibitors against insect chitinolytic enzymes via machine learning-based virtual screening
Multitarget inhibitors of insect chitinolytic enzymes are promising sources of green
insecticides. Machine learning (ML) is an emerging virtual screening method that can …
insecticides. Machine learning (ML) is an emerging virtual screening method that can …
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 …
development of AI‐based tools for information retrieval. Optical recognition of organic …
DECIMER—hand-drawn molecule images dataset
The translation of images of chemical structures into machine-readable representations of
the depicted molecules is known as optical chemical structure recognition (OCSR). There …
the depicted molecules is known as optical chemical structure recognition (OCSR). There …
CEDe: A collection of expert-curated datasets with atom-level entity annotations for Optical Chemical Structure Recognition
Abstract Optical Chemical Structure Recognition (OCSR) deals with the translation from
chemical images to molecular structures, this being the main way chemical compounds are …
chemical images to molecular structures, this being the main way chemical compounds are …