bingyan4science

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

Mol-Instructions

[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models

opsin

Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion

IUPAC2Struct

IUPAC2Struct

Smiles-TO-iUpac-Translator

Transformer based SMILES to IUPAC Translator

s2orc

S2ORC: The Semantic Scholar Open Research Corpus: https://www.aclweb.org/anthology/2020.acl-main.447/

awesome-chemistry-datasets

overview of datasets for ML in chemistry

ORDerly

Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)

galai

Model API for GALACTICA

chemcrow-public

Chemcrow

selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

implicit_chain_of_thought

matsciml

Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used materials science datasets, and built on top of PyTorch Lightning, the Deep Graph Library, and PyTorch Geometric.

t5chem

Transformer-based model for chemical reactions

markup2im

Diffusion-based markup-to-image generation