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
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆63Updated 11 months ago
- Reaction-Conditioned Virtual Screening of Enzymes☆32Updated 4 months ago
- Multimodal Pretraining for Unsupervised Protein Representation Learning☆22Updated 8 months ago
- ☆23Updated 2 weeks ago
- ☆22Updated last year
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆47Updated last year
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆53Updated 3 weeks ago
- ☆63Updated 2 years ago
- Official implementation of Generative Diffusion Models for Antibody Design, Docking, and Optimization.☆57Updated last year
- ☆31Updated 4 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆46Updated 2 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆46Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆30Updated 3 years ago
- ☆45Updated 4 years ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆30Updated 6 months ago
- [ICLR2025] Official Implementation of IgGM: A Generative Model for Functional Antibody and Nanobody Design☆59Updated 2 weeks ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆82Updated 11 months ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆37Updated 10 months ago
- Sequence-Structure-Surface Model for Protein Fitness Prediction (S3F)☆30Updated 3 months ago
- Rotamer Density Estimator is an Unsupervised Learner of the Effect of Mutations on Protein-Protein Interaction (ICLR 2023)☆57Updated 9 months ago
- Predicting mutational effects on protein-protein binding via a side-chain diffusion probabilistic model (NeurIPS 2023 Poster)☆34Updated last year
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆103Updated last month
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- Code of “Multi-Modal Deep Learning Enables Ultrafast and Accurate Annotation of Enzymatic Active Sites”☆30Updated 3 weeks ago
- ☆31Updated last year
- Official repository of ReactZyme☆27Updated 5 months ago
- ☆38Updated last year
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆97Updated 9 months ago