ml-jku / hyper-dti
HyperPCM: Robust task-conditioned modeling of drug-target interactions
☆36Updated 5 months ago
Alternatives and similar repositories for hyper-dti:
Users that are interested in hyper-dti are comparing it to the libraries listed below
- generative model for drug discovery☆59Updated last year
- 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
- ☆37Updated 4 years ago
- ☆29Updated last year
- ☆31Updated 8 months ago
- A GFlowNet with a chemical synthesis action space.☆47Updated last month
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆48Updated 3 years ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆47Updated 2 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated 3 weeks ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆27Updated last year
- ☆59Updated last year
- ☆23Updated 2 years ago
- ☆70Updated 2 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆36Updated 2 years ago
- ☆21Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Reaction SMILES-AA mapping via language modelling☆29Updated 6 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆54Updated 2 months ago
- ☆87Updated 2 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated last year
- ☆38Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 4 years ago
- A simple molecule fragmentation method.☆34Updated last year
- ☆17Updated last year
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆25Updated last year
- Molecular Out-Of-Distribution☆37Updated last year
- ☆18Updated 3 months ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆52Updated 2 years ago
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Updated 5 years ago