[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
☆537Jun 17, 2023Updated 2 years ago
Alternatives and similar repositories for awesome-pretrain-on-molecules
Users that are interested in awesome-pretrain-on-molecules are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆130Jun 9, 2023Updated 2 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆210Sep 20, 2022Updated 3 years ago
- Official Repository for the Uni-Mol Series Methods☆1,081May 29, 2025Updated 10 months ago
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆219Mar 31, 2023Updated 2 years ago
- Strategies for Pre-training Graph Neural Networks☆1,056Jul 29, 2023Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- List of Molecular and Material design using Generative AI and Deep Learning☆928Updated this week
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆386Feb 25, 2026Updated last month
- ☆286Feb 11, 2026Updated last month
- Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…☆250Jun 27, 2025Updated 9 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆131Jun 5, 2024Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆99Mar 2, 2023Updated 3 years ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆128Aug 18, 2023Updated 2 years ago
- A powerful and flexible machine learning platform for drug discovery☆1,574Aug 12, 2024Updated last year
- LLM for Drug Editing, ICLR 2024☆157May 28, 2024Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- [WWW 2022] "SimGRACE: A Simple Framework for Graph Contrastive Learning without Data Augmentation"☆81Jun 13, 2022Updated 3 years ago
- GEOM: Energy-annotated molecular conformations☆244Apr 24, 2022Updated 3 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆319Nov 4, 2023Updated 2 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆130Sep 17, 2024Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆2,302Mar 17, 2026Updated last week
- Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".☆137Mar 18, 2024Updated 2 years ago
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,220Jul 13, 2025Updated 8 months ago
- [ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models☆294Oct 28, 2024Updated last year
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆427Jun 28, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Repository for MolFormer☆386Sep 17, 2025Updated 6 months ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆121Sep 17, 2024Updated last year
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆172Oct 8, 2023Updated 2 years ago
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆189Dec 17, 2024Updated last year
- Papers about pretraining and self-supervised learning on Graph Neural Networks (GNN).☆1,717Feb 2, 2024Updated 2 years ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆44Jun 14, 2023Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆208Feb 15, 2025Updated last year
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆961Jul 8, 2024Updated last year
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆322Jan 4, 2024Updated 2 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆488Oct 27, 2024Updated last year
- Associated Repository for "Translation between Molecules and Natural Language"☆192Sep 15, 2023Updated 2 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆356Dec 22, 2022Updated 3 years ago
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆40Mar 16, 2024Updated 2 years ago
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,143Jun 10, 2024Updated last year
- ☆46Mar 11, 2024Updated 2 years ago
- Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集☆1,108Aug 21, 2025Updated 7 months ago