[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
☆541Jun 17, 2023Updated 3 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"☆136Jun 9, 2023Updated 3 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆218Sep 20, 2022Updated 3 years ago
- Official Repository for the Uni-Mol Series Methods☆1,136May 29, 2025Updated last year
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆219Mar 31, 2023Updated 3 years ago
- Strategies for Pre-training Graph Neural Networks☆1,069Jul 29, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- List of Molecular and Material design using Generative AI and Deep Learning☆946Updated this week
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆390Feb 25, 2026Updated 5 months ago
- ☆293Feb 11, 2026Updated 5 months ago
- Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…☆261Jun 27, 2025Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆130Jun 5, 2024Updated 2 years ago
- 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"☆129Aug 18, 2023Updated 2 years ago
- A powerful and flexible machine learning platform for drug discovery☆1,583Aug 12, 2024Updated last year
- [WWW 2022] "SimGRACE: A Simple Framework for Graph Contrastive Learning without Data Augmentation"☆83Jun 13, 2022Updated 4 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- LLM for Drug Editing, ICLR 2024☆161May 28, 2024Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆253Apr 24, 2022Updated 4 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆325Nov 4, 2023Updated 2 years ago
- Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".☆140Mar 18, 2024Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,418Updated this week
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆131Sep 17, 2024Updated last year
- [ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models☆293Oct 28, 2024Updated last year
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,267Jul 13, 2025Updated last year
- Repository for MolFormer☆406Sep 17, 2025Updated 10 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆441Jun 28, 2022Updated 4 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆213Feb 15, 2025Updated last year
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆128Sep 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.☆171Oct 8, 2023Updated 2 years ago
- Papers about pretraining and self-supervised learning on Graph Neural Networks (GNN).☆1,727Feb 2, 2024Updated 2 years ago
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆194Dec 17, 2024Updated last year
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆329Jan 4, 2024Updated 2 years ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆46Jun 14, 2023Updated 3 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆987Jul 8, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Associated Repository for "Translation between Molecules and Natural Language"☆194Sep 15, 2023Updated 2 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆499Oct 27, 2024Updated last year
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆359Dec 22, 2022Updated 3 years ago
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,171Jun 10, 2024Updated 2 years ago
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆41Mar 16, 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☆1,116Mar 31, 2026Updated 3 months ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Aug 30, 2022Updated 3 years ago