Popular GitHub Repositories for Chemical Bonding

A tool for retrosynthetic planning

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.

bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.

Scientific Large Language Models: A Survey on Biological & Chemical Domains

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

DECIMER Image Transformer is a deep-learning-based tool designed for automated recognition of chemical structure images. Leveraging transformer architectures, the model converts chemical images into SMILES strings, enabling the digitization of chemical data from scanned documents, literature, and patents.

[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback

A Physics-Informed Neural Network to solve 2D steady-state heat equations.

Optimising chemical reactions using machine learning

Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.

Chemical Reaction Neural Network

Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]

Chemical-Reaction-Aware Molecule Representation Learning

Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natural language to chemical modeling and property prediction

A graph neural network for the prediction of bond dissociation energies for molecules of any charge.

Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.

Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)

Graph-based machine learning for chemical property prediction

Energy-based modeling of chemical reactions