Molecular Generation Transformers Transformer Models

Tools for generating novel molecules and chemical compounds using transformer-based language models (SMILES, SELFIES, molecular representations). Includes fine-tuning, property prediction, and reinforcement learning for drug discovery. Does NOT include general protein folding, retrosynthesis planning, or non-transformer molecular modeling approaches.

There are 19 molecular generation transformers models tracked. The highest-rated is rxn4chemistry/rxn-onmt-models at 45/100 with 2 stars and 96 monthly downloads.

Get all 19 projects as JSON

curl "https://pt-edge.onrender.com/api/v1/datasets/quality?domain=transformers&subcategory=molecular-generation-transformers&limit=20"

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#	Model	Score	Tier	Stars	Language
1	rxn4chemistry/rxn-onmt-models Training of OpenNMT-based RXN models	45	Emerging	2	Python
2	CTCycle/ADSMOD-Adsorption-Modeling Streamline adsorption modeling by automatically fitting theoretical...	37	Emerging	3	Python
3	lamalab-org/MatText Text-based modeling of materials.	35	Emerging	35	Jupyter Notebook
4	VectorInstitute/atomgen Library for handling atomistic graph datasets focusing on transformer-based...	34	Emerging	8	Python
5	sanjaradylov/smiles-gpt Generative Pre-Training from Molecules	32	Emerging	23	Jupyter Notebook
6	mikemayuare/apetokenizer Tokenizer for chemnical SMILES and SELFIES for use in transformers models.	31	Emerging	26	Python
7	HUBioDataLab/SELFormer SELFormer: Molecular Representation Learning via SELFIES Language Models	28	Experimental	107	Python
8	sanjaradylov/moleculegen-ml Generate novel molecules using neural language models	26	Experimental	5	Python
9	BrightBlueCheese/transformers_and_chemistry The Role of Model Architecture and Scale in Predicting Molecular Properties:...	25	Experimental	5	Jupyter Notebook
10	mahsasheikh/DrugGen DrugGen: Advancing Drug Discovery with Large Language Models and...	25	Experimental	21	Python
11	MoleculeTransformers/moleculenet-smiles-bert-mixup Training pre-trained BERT language model on molecular SMILES from the...	24	Experimental	3	Python
12	alxfgh/Large-Language-Models-in-Chemistry Working collection of papers, repos and models of transformer based language...	21	Experimental	72	—
13	yoniLc/GeometricTransformerMolecule Transformer for End to End Molecule Property Prediction	21	Experimental	11	Python
14	aramelheni/AI-Based-Molecule-Generation A production-ready transformer-based molecular generation and property...	21	Experimental	—	Jupyter Notebook
15	rivas-lab/Smiles2Dock Smiles2Dock: an open large-scale multi-task dataset for ML-based molecular...	20	Experimental	10	Python
16	Adam-maz/GenAI-assisted-tool-for-Virtual-Screening This repository introduces a proof-of-concept toolkit for generative virtual...	20	Experimental	1	Jupyter Notebook
17	didar00/Final-Project SELFIES-Transformer: Learning the Representation of Chemical Space for...	18	Experimental	4	Python
18	Kelu01/RL-Driven-Discovery-of-SGLT2-Inhibitors Reinforcement learning driven SMILES generation for SGLT2 inhibitors.	15	Experimental	—	Jupyter Notebook
19	MoleculeTransformers/moleculenet-bert-ssl Semi-supervised learning techniques (pseudo-label, mixmatch, and...	11	Experimental	2	Python