dengjianyuan / Survey_AI_Drug_DiscoveryLinks
☆326Updated 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)☆216Updated 3 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆522Updated 8 months ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆345Updated 2 years ago
- Awesome papers related to generative molecular modeling and design.☆336Updated 3 months ago
- A Euclidean diffusion model for structure-based drug design.☆460Updated 4 months ago
- A curated list of resources for machine learning for small-molecule drug discovery☆228Updated last year
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆250Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆349Updated last year
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- Graph neural networks for molecular design.☆376Updated 2 years ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆307Updated 2 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆473Updated 11 months ago
- Source code for "DeepDTA: deep drug-target binding affinity prediction"☆280Updated 2 years ago
- ☆363Updated 5 months ago
- ☆275Updated 6 months ago
- ATOM3D: tasks on molecules in three dimensions☆313Updated 2 years ago
- GraphDTA: Predicting drug-target binding affinity with graph neural networks☆279Updated 4 years ago
- Generative Models for Graph-Based Protein Design☆280Updated 4 years ago
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆301Updated 4 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆356Updated last year
- Repository for MolFormer☆352Updated last month
- Benchmarks for generative chemistry☆483Updated last year
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆298Updated last year
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆308Updated last year
- List of Molecular and Material design using Generative AI and Deep Learning☆878Updated this week
- Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology☆215Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆217Updated 4 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆195Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆246Updated 3 years ago