ml-jku / hyper-dti
HyperPCM: Robust task-conditioned modeling of drug-target interactions
☆36Updated 4 months ago
Alternatives and similar repositories for hyper-dti:
Users that are interested in hyper-dti are comparing it to the libraries listed below
- Modern Hopfield Network (MHN) for template relevance prediction☆43Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- Molecular Out-Of-Distribution☆36Updated last year
- ☆25Updated 8 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆46Updated 2 years ago
- ☆69Updated 2 years ago
- ☆37Updated 4 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆27Updated last year
- ☆48Updated 2 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- ☆17Updated last year
- Shows some of the ways molecule generation and optimization can go wrong☆16Updated last year
- generative model for drug discovery☆59Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- ☆22Updated 2 years ago
- ☆29Updated 2 months ago
- ☆29Updated 7 months ago
- Molecule Optimization via Fragment-based Generative Models☆41Updated last year
- ☆25Updated 9 months ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Updated 11 months ago
- Active learning workflow to train and fine-tune target molecular property predictors with chemist feedback in goal-oriented molecule gene…☆14Updated 3 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆106Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆47Updated last month
- The implementation of Modof for Molecule Optimization☆27Updated last year
- ☆37Updated last year
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated last year
- ☆21Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- A simple molecule fragmentation method.☆31Updated last year
- ☆22Updated 8 months ago