junxia97 / awesome-pretrain-on-molecules
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
☆522Updated last year
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
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆345Updated 3 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆276Updated last year
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆188Updated 2 years ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆121Updated last year
- Python package for graph neural networks in chemistry and biology☆750Updated last year
- ☆182Updated 2 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆117Updated last year
- GEOM: Energy-annotated molecular conformations☆221Updated 3 years ago
- GraphDTA: Predicting drug-target binding affinity with graph neural networks☆249Updated 4 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆106Updated 7 months ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆206Updated 2 years ago
- ☆165Updated 3 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆198Updated 4 years ago
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆209Updated 2 years ago
- Awesome papers related to generative molecular modeling and design.☆323Updated 4 months ago
- Associated Repository for "Translation between Molecules and Natural Language"☆174Updated last year
- Official Repository for the Uni-Mol Series Methods☆836Updated this week
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆397Updated 2 years ago
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆284Updated last year
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆128Updated 7 months ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆331Updated 2 years ago
- Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".☆119Updated last year
- Awesome-Biomolecule-Language-Cross-Modeling: a curated list of resources for paper "Leveraging Biomolecule and Natural Language through M…☆204Updated last week
- ☆239Updated 2 weeks ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆166Updated last year
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆157Updated 4 months ago
- ☆85Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆254Updated 5 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆332Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆150Updated 2 years ago