quanlin-wu / unisiteView external linksLinks
[NeurIPS2025 Spotlight 🔥 ] Official implementation of "UniSite: The First Cross-Structure Dataset and Learning Framework for End-to-End Ligand Binding Site Detection"
☆34Nov 26, 2025Updated 2 months ago
Alternatives and similar repositories for unisite
Users that are interested in unisite are comparing it to the libraries listed below
Sorting:
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆17Nov 19, 2024Updated last year
- Machine Learning and Neural Networks☆29May 22, 2023Updated 2 years ago
- Program to plot a Ramachandran plot of all dihedral angles from a given PDB file. Background is empirically generated from the peptides …☆12Feb 25, 2025Updated 11 months ago
- TAGMol: Target-Aware Gradient-guided Molecule Generation (ICML'24 ML4LMS Workshop)☆12Aug 29, 2024Updated last year
- ☆11May 4, 2021Updated 4 years ago
- A toolset and pipeline for running zero shot and supervised protein fitness prediction, drop in compatible with scikitlearn☆13Nov 28, 2025Updated 2 months ago
- DualBind is a 3D structure-based deep learning model with a dual-loss framework for accurate and fast protein-ligand binding affinity pre…☆14Oct 21, 2025Updated 3 months ago
- Biobb_amber is a BioBB category for AMBER MD package.☆14Dec 22, 2025Updated last month
- a deep learning based drug target interaction prediction model☆11Nov 5, 2022Updated 3 years ago
- Beyond Myopia: Learning from Positive and Unlabeled Data through Holistic Predictive Trends [NeurIPS 2023]☆10Jan 28, 2024Updated 2 years ago
- ☆11May 3, 2025Updated 9 months ago
- Protein Residue-Residue Contacts from Correlated Mutations predicted quickly and accurately.☆112Nov 8, 2023Updated 2 years ago
- Official PyTorch implementation of "ProteinMAE: Masked Autoencoder for Protein Surface Self-supervised Learning".☆16May 7, 2024Updated last year
- Implementation of NeurIPS24 paper "Generalized Protein Pocket Generation with Prior-Informed Flow Matching"☆19May 15, 2025Updated 9 months ago
- ☆10Feb 6, 2021Updated 5 years ago
- ROSE: RANK ORDERING OF SUPER-ENHANCERS☆17Aug 12, 2022Updated 3 years ago
- Direct coupling analysis software for protein and RNA sequences☆58Jul 21, 2025Updated 6 months ago
- Network Clustering in python☆12May 16, 2017Updated 8 years ago
- Bayesian multiple logistic regression for GWAS meta-analysis☆17Aug 20, 2025Updated 5 months ago
- C2AE architecture for multi label classification in pytorch.☆13Dec 7, 2022Updated 3 years ago
- The R Bioconductor package for scMAGeCK.☆13Apr 20, 2024Updated last year
- ☆27Jul 9, 2025Updated 7 months ago
- Transfer learning for Mutation Effect Prediction☆17Feb 13, 2024Updated 2 years ago
- parKVFinder: thread-level parallel KVFinder☆15May 9, 2025Updated 9 months ago
- 👌[ICLR 2025] TFG-Flow: Training-free Guidance in Multimodal Generative Flow☆18Mar 4, 2025Updated 11 months ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Jun 3, 2020Updated 5 years ago
- Prediction of B-cell epitopes from amino acid sequences using deep neural networks.☆18Sep 7, 2022Updated 3 years ago
- RNAdvisor is a docker-based wrapper that integrates other metrics and scoring functions for RNA 3D structure evaluation.☆15May 6, 2025Updated 9 months ago
- ☆16Feb 14, 2025Updated last year
- ☆17Feb 2, 2026Updated 2 weeks ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆69Jul 27, 2023Updated 2 years ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆112Updated this week
- Implementation of Differentiable Molecular Simulations with torchMD.☆16Oct 9, 2023Updated 2 years ago
- PyMOL Plugin for displaying polar contacts☆18Mar 11, 2019Updated 6 years ago
- MpbPPI: A multi-task pre-training-based equivariant approach for the prediction of the effect of amino acid mutations on protein-protein …☆18Oct 6, 2024Updated last year
- ☆19Jun 27, 2024Updated last year
- AbBiBench (Antibody Binding Benchmarking), a benchmarking framework for optimizing antibody binding affinity.☆36Oct 13, 2025Updated 4 months ago
- Implementation of "Similarity Contrastive Estimation for Self-Supervised Soft Contrastive Learning" WACV 2023.☆26Sep 6, 2023Updated 2 years ago
- The code used to generate the results from Parkinson / Hard et al. 2022☆17Jun 27, 2025Updated 7 months ago