ml-jku / mgenerators-failure-modesLinks
Shows some of the ways molecule generation and optimization can go wrong
☆17Updated 2 years ago
Alternatives and similar repositories for mgenerators-failure-modes
Users that are interested in mgenerators-failure-modes are comparing it to the libraries listed below
Sorting:
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 3 years ago
- Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions☆24Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆16Updated last year
- ☆28Updated last year
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆23Updated 2 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Updated 3 years ago
- ☆24Updated last year
- ☆20Updated 4 years ago
- Code for designing biased protein states☆14Updated last week
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆31Updated last year
- ☆21Updated last year
- ☆28Updated 3 years ago
- ☆31Updated 7 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆16Updated 3 years ago
- ☆20Updated last year
- ☆12Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- ☆10Updated 6 months ago
- ☆23Updated 4 years ago
- ☆11Updated 2 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆27Updated 6 months ago
- Spatiotemporal identification of druggable binding sites using deep learning☆22Updated 4 years ago
- Learning with uncertainty for biological discovery and design☆34Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆23Updated 3 years ago
- Hierarchical template correction for chemical reactions☆17Updated last year