Computational-Chemistry

Morin et al.'s method for creating molecular fingerprints directly from images using instance segmentation of functional …...

Xiong et al.'s deep learning system for extracting chemical structures from literature images using ResNet-Transformer …...

Fujiyoshi et al.'s segment-based approach for recognizing chemical structures in challenging Japanese patent images with …...

Clevert et al.'s two-stage CNN approach for converting molecular images to SMILES using CDDD embeddings and extensive …...

Chen et al.'s dual-stream encoder approach for robust molecular structure recognition from diverse real-world images …...

Filippov & Nicklaus's open-source rule-based system for converting molecular structure images into machine-readable …...

MolParser-7M is a 7.7M-pair dataset for molecule-to-text conversion, featuring real-world images and complex structures …

Fang et al.'s method for converting molecular structure images from scientific documents into machine-readable formats …...

A dataset card for ZINC-22, the largest freely available database of commercially available compounds for virtual …

Learn how to visualize SELFIES molecular representations and explore their unique advantages through random sampling, …

Learn how to create 2D molecular images from SMILES strings using RDKit and PIL, with proper formatting and legends.

SELFIES is a 100% robust string-based representation for chemical molecules, designed for machine learning applications …...