State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.
- computer-vision
- deep-learning
- drug-discovery
- forecasting
Repository Index
47,133 repositories indexed
1–14 of 14 · Most stars
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
- drug-repurposing
- deep-learning
- drug-target-interactions
- toolkit
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
A knowledge graph and a set of tools for drug repurposing
- drug-repurposing
- knowledge-graph
- graph-neural-networks
- knowledge-graph-embeddings
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
- huggingface
- bert
- chemical-modelling
- chemical-smiles-data
Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling
MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
Code for "Predicting Cellular Responses to Novel Drug Perturbations at a Single-Cell Resolution", NeurIPS 2022.
- disentanglement
- drug-discovery
- genomics
- perturbation
Optimising chemical reactions using machine learning
- chemistry
- machine-learning
- optimization
- bayesian-optimization
A database of paths that represent the mechanism of action from a drug to a disease in an indication.
- ncats-translator
CancerFoundation: A single-cell RNA sequencing foundation model to decipher drug resistance in cancer
- cancer
- foundation-model
- single-cell
Exploring the space of drug combinations to discover synergistic drugs using Active Learning
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
- benchmark
- bioinformatics
- cheminformatics
- computational-chemistry
Interpretable drug response prediction with graph neural networks over drugs, cell lines, and genes.