dengjianyuan / Survey_AI_Drug_DiscoveryLinks
☆333Updated last year
Alternatives and similar repositories for Survey_AI_Drug_Discovery
Users that are interested in Survey_AI_Drug_Discovery are comparing it to the libraries listed below
Sorting:
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆220Updated 3 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆530Updated 10 months ago
- A curated list of resources for machine learning for small-molecule drug discovery☆230Updated 2 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆348Updated 3 years ago
- A Euclidean diffusion model for structure-based drug design.☆480Updated 6 months ago
- Awesome papers related to generative molecular modeling and design.☆335Updated 5 months ago
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆254Updated 2 years ago
- ☆366Updated 7 months ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 3 weeks ago
- Graph neural networks for molecular design.☆378Updated 2 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆477Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆378Updated 2 years ago
- ☆279Updated 8 months ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆305Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- Benchmarks for generative chemistry☆489Updated last year
- Repository for MolFormer☆369Updated 3 months ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆314Updated last month
- ATOM3D: tasks on molecules in three dimensions☆317Updated 2 years ago
- GraphDTA: Predicting drug-target binding affinity with graph neural networks☆285Updated 4 years ago
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆310Updated 6 months ago
- List of Molecular and Material design using Generative AI and Deep Learning☆892Updated this week
- Source code for "DeepDTA: deep drug-target binding affinity prediction"☆288Updated 2 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆314Updated last year
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆417Updated 3 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆247Updated 3 years ago
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆262Updated 8 months ago
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆170Updated 2 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆214Updated 2 years ago
- ☆399Updated 3 years ago