[NeurIPS2025 Spotlight π₯ ] Official implementation of "UniSite: The First Cross-Structure Dataset and Learning Framework for End-to-End Ligand Binding Site Detection"
β39Nov 26, 2025Updated 3 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 toolsβ17Nov 19, 2024Updated last year
- Deep learning based imputation of RNA secondary structure profile.β15May 1, 2022Updated 3 years ago
- Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Modelsβ31Dec 23, 2025Updated 2 months ago
- Program to plot a Ramachandran plot of all dihedral angles from a given PDB file. Background is empirically generated from the peptides β¦β13Feb 25, 2025Updated last year
- TAGMol: Target-Aware Gradient-guided Molecule Generation (ICML'24 ML4LMS Workshop)β13Aug 29, 2024Updated last year
- Implementation of NeurIPS24 paper "Generalized Protein Pocket Generation with Prior-Informed Flow Matching"β19May 15, 2025Updated 10 months ago
- β29Oct 9, 2024Updated last year
- parKVFinder: thread-level parallel KVFinderβ15May 9, 2025Updated 10 months ago
- β10Feb 6, 2021Updated 5 years ago
- β29Jul 9, 2025Updated 8 months ago
- DualBind is a 3D structure-based deep learning model with a dual-loss framework for accurate and fast protein-ligand binding affinity preβ¦β15Oct 21, 2025Updated 4 months ago
- π[ICLR 2025] TFG-Flow: Training-free Guidance in Multimodal Generative Flowβ19Mar 4, 2025Updated last year
- β19Jun 27, 2024Updated last year
- Biobb_amber is a BioBB category for AMBER MD package.β14Mar 5, 2026Updated 2 weeks ago
- Machine Learning and Neural Networksβ29May 22, 2023Updated 2 years ago
- β11May 4, 2021Updated 4 years ago
- Rapid structure-based virtual screening for RNA targets.β28Mar 6, 2026Updated last week
- a deep learning based drug target interaction prediction modelβ11Nov 5, 2022Updated 3 years ago
- β18Dec 16, 2024Updated last year
- Beyond Myopia: Learning from Positive and Unlabeled Data through Holistic Predictive Trends [NeurIPS 2023]β10Jan 28, 2024Updated 2 years ago
- Official PyTorch implementation of "ProteinMAE: Masked Autoencoder for Protein Surface Self-supervised Learning".β16May 7, 2024Updated last year
- ROSE: RANK ORDERING OF SUPER-ENHANCERSβ17Aug 12, 2022Updated 3 years ago
- β26Apr 2, 2024Updated last year
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)β69Jul 27, 2023Updated 2 years ago
- β16Feb 14, 2025Updated last year
- The R Bioconductor package for scMAGeCK.β13Apr 20, 2024Updated last year
- β11May 3, 2025Updated 10 months ago
- RNAdvisor is a docker-based wrapper that integrates other metrics and scoring functions for RNA 3D structure evaluation.β16May 6, 2025Updated 10 months ago
- β18Feb 2, 2026Updated last month
- β41Jan 4, 2026Updated 2 months ago
- Implementation of Differentiable Molecular Simulations with torchMD.β16Oct 9, 2023Updated 2 years ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.β163Feb 20, 2026Updated 3 weeks ago
- Official implementation of ICML'24 paper "Offline Multi-Objective Optimization".β24Jun 11, 2025Updated 9 months ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assemblyβ17Jun 3, 2020Updated 5 years ago
- C2AE architecture for multi label classification in pytorch.β13Dec 7, 2022Updated 3 years ago
- HoTS: Sequence-based prediction of binding regions and drug-target interactions.β28Nov 6, 2022Updated 3 years ago
- Knowledge injection method based on knowledge-oriented controls, achieving precision adaptation and powerful retention.β58Dec 30, 2025Updated 2 months ago
- A toolset and pipeline for running zero shot and supervised protein fitness prediction, drop in compatible with scikitlearnβ13Nov 28, 2025Updated 3 months ago
- Prediction of B-cell epitopes from amino acid sequences using deep neural networks.β18Sep 7, 2022Updated 3 years ago