ml-jku / hyper-dtiLinks
HyperPCM: Robust task-conditioned modeling of drug-target interactions
☆38Updated last year
Alternatives and similar repositories for hyper-dti
Users that are interested in hyper-dti are comparing it to the libraries listed below
Sorting:
- ☆20Updated last year
- Modern Hopfield Network (MHN) for template relevance prediction☆48Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- generative model for drug discovery☆64Updated 2 months ago
- ☆25Updated last month
- Molecular Out-Of-Distribution☆39Updated 8 months ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 4 years ago
- ☆76Updated 3 years ago
- ☆31Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Molecular Set Representation Learning☆50Updated 5 months ago
- ☆29Updated 2 years ago
- ☆41Updated 5 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Updated 2 years ago
- Atom-in-SMILES tokenizer for SMILES strings.☆42Updated last year
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆31Updated last year
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆53Updated 3 weeks ago
- coming soon☆28Updated 2 years ago
- ☆12Updated 5 years ago
- A simple molecule fragmentation method.☆41Updated 2 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆32Updated last year
- ☆94Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆54Updated 6 months ago
- ☆34Updated last year
- ☆61Updated 3 years ago
- Recursion's molecular foundation model☆65Updated 7 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆72Updated 10 months ago
- ☆22Updated 3 years ago