smiles724 / GNN-Bottleneck
☆39Updated 2 years ago
Alternatives and similar repositories for GNN-Bottleneck:
Users that are interested in GNN-Bottleneck are comparing it to the libraries listed below
- Multimodal Pretraining for Unsupervised Protein Representation Learning☆22Updated 8 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆64Updated last year
- Reaction-Conditioned Virtual Screening of Enzymes☆32Updated 2 weeks ago
- ☆31Updated 5 months ago
- Official repository of ReactZyme☆29Updated 6 months ago
- ☆22Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆46Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆38Updated 11 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆82Updated 11 months ago
- Geometry Deep Learning for Drug Discovery and Life Science☆67Updated 11 months ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆30Updated 7 months ago
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆47Updated last year
- ☆26Updated last month
- ☆38Updated last year
- ☆64Updated 2 years ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Updated last year
- Official implementation of Generative Diffusion Models for Antibody Design, Docking, and Optimization.☆58Updated last year
- ☆26Updated 6 months ago
- ☆32Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆45Updated 3 months ago
- ☆47Updated 4 years ago
- Code of “Multi-Modal Deep Learning Enables Ultrafast and Accurate Annotation of Enzymatic Active Sites”☆31Updated last month
- ☆63Updated 2 weeks ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆100Updated 10 months ago
- ☆24Updated 6 months ago
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆104Updated last month
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- Code for ICML 2024 paper "Learning to Predict Mutational Effects of Protein-Protein Interactions by Microenvironment-aware Hierarchical P…☆39Updated 6 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 7 months ago