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 2 years ago
- Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions☆24Updated 2 years ago
- ☆12Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆16Updated last year
- Code for designing biased protein states☆14Updated last month
- ☆21Updated last year
- ☆20Updated 4 years ago
- Inpainting protein sequence and structure☆12Updated last year
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆36Updated 2 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆24Updated 4 months ago
- ☆9Updated 3 months ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆30Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- Repository for Fast Non-autoregressive Inverse Folding with Discrete Diffusion☆17Updated last year
- Learning with uncertainty for biological discovery and design☆34Updated 2 years ago
- ☆28Updated last year
- AbBFN2: A flexible antibody foundation model based on Bayesian Flow Networks☆24Updated 2 months ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆23Updated 3 years ago
- ☆19Updated 10 months ago
- ☆11Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- ☆23Updated 4 years ago
- Spatiotemporal identification of druggable binding sites using deep learning☆22Updated 4 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated 2 years ago
- Code for the combinatorial synthesis library variational auto-encoder (CSLVAE) as described in the paper, "An efficient graph generative …☆14Updated last year
- ☆23Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year