ml-jku / hyper-dtiLinks
HyperPCM: Robust task-conditioned modeling of drug-target interactions
☆38Updated 11 months ago
Alternatives and similar repositories for hyper-dti
Users that are interested in hyper-dti are comparing it to the libraries listed below
Sorting:
- ☆21Updated last year
- Modern Hopfield Network (MHN) for template relevance prediction☆45Updated 2 years ago
- generative model for drug discovery☆64Updated 2 months ago
- Molecular Out-Of-Distribution☆38Updated 5 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- ☆31Updated last year
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated 2 years ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆30Updated last year
- ☆26Updated last year
- ☆39Updated 4 years ago
- Atom-in-SMILES tokenizer for SMILES strings.☆39Updated last year
- ☆12Updated 5 years ago
- ☆25Updated 2 years ago
- ☆23Updated last year
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆30Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆75Updated 2 years ago
- Molecular Set Representation Learning☆48Updated 2 months ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆27Updated last month
- Shows some of the ways molecule generation and optimization can go wrong☆17Updated 2 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Updated 2 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year
- A simple molecule fragmentation method.☆37Updated last year
- BARTSmiles, generative masked language model for molecular representations☆34Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆32Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- coming soon☆28Updated 2 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- ☆35Updated 5 months ago