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
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- generative model for drug discovery☆64Updated 3 months ago
- ☆34Updated last year
- Modern Hopfield Network (MHN) for template relevance prediction☆48Updated 2 years ago
- Molecular Out-Of-Distribution☆39Updated 9 months ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Updated 2 years ago
- Molecular Set Representation Learning☆50Updated 6 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆32Updated last year
- Atom-in-SMILES tokenizer for SMILES strings.☆42Updated last year
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆57Updated last month
- ☆34Updated last year
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆32Updated last year
- ☆41Updated 5 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆29Updated 2 years ago
- coming soon☆28Updated 2 years ago
- ☆25Updated 2 months ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Updated last year
- A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.☆31Updated 2 years ago
- ☆95Updated 3 years ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆54Updated 7 months ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- Code for the combinatorial synthesis library variational auto-encoder (CSLVAE) as described in the paper, "An efficient graph generative …☆14Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- ☆12Updated 5 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆31Updated 6 months ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Updated 2 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆59Updated 3 weeks ago
- ☆63Updated 3 years ago