TAGMol: Target-Aware Gradient-guided Molecule Generation (ICML'24 ML4LMS Workshop)
☆13Aug 29, 2024Updated last year
Alternatives and similar repositories for TAGMol
Users that are interested in TAGMol are comparing it to the libraries listed below
Sorting:
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆24Nov 6, 2024Updated last year
- ☆18Dec 16, 2024Updated last year
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆41Apr 2, 2025Updated 11 months ago
- 👌[ICLR 2025] TFG-Flow: Training-free Guidance in Multimodal Generative Flow☆19Mar 4, 2025Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆37Jan 23, 2024Updated 2 years ago
- ☆16Oct 26, 2024Updated last year
- Code for paper 'Accelerating Antimicrobial Peptide Discovery with Latent Sequence-Structure Model'☆13Mar 21, 2024Updated 2 years ago
- [AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design☆20Mar 31, 2024Updated last year
- Implementation of the Paper "Physics Informed Diffusion Model for Protein Pocket Specific 3D Molecular Generation" published in Computers…☆14Mar 14, 2024Updated 2 years ago
- Personal course notes (in Chinese) for THU CST.☆13Jun 23, 2018Updated 7 years ago
- Implementation of NeurIPS24 paper "Generalized Protein Pocket Generation with Prior-Informed Flow Matching"☆19May 15, 2025Updated 10 months ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆55Sep 6, 2024Updated last year
- Diffusion-based generative drug-like molecular editing with chemical natural language☆18Dec 22, 2024Updated last year
- Official code base for "General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design"☆13Jul 18, 2025Updated 8 months ago
- parKVFinder: thread-level parallel KVFinder☆15May 9, 2025Updated 10 months ago
- [ICLR 2024] ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment☆19Jun 3, 2024Updated last year
- ☆19Jun 27, 2024Updated last year
- ☆11Dec 19, 2023Updated 2 years ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆69Jul 27, 2023Updated 2 years ago
- Educational Implementation of "Edit Flows: Flow Matching with Edit Operations" by Havasi et al.☆38Oct 17, 2025Updated 5 months ago
- [NeurIPS2025 Spotlight 🔥 ] Official implementation of "UniSite: The First Cross-Structure Dataset and Learning Framework for End-to-End …☆39Nov 26, 2025Updated 3 months ago
- A collection of AI for Drug Design related papers and corresponding code sources (in progress).☆18Feb 25, 2022Updated 4 years ago
- Python3 translation of AutoDockTools☆135May 31, 2024Updated last year
- ☆20Jul 3, 2024Updated last year
- My undergraduate projects at THU-CST☆14Jun 27, 2022Updated 3 years ago
- A Quasi-Wasserstein Loss for Learning Graph Neural Networks (QW loss)☆10May 20, 2024Updated last year
- Research repository for diffusion based structure based drug design☆27Mar 12, 2025Updated last year
- ☆16Jul 6, 2023Updated 2 years ago
- ☆20Dec 22, 2024Updated last year
- AIDD Tutorial Files，人工智能药物设计教程相关文件☆18Oct 31, 2022Updated 3 years ago
- Python 3.6.1+ async wrapper for Pyppeteer to convert HTML to PDF.☆14Aug 24, 2020Updated 5 years ago
- Exemplar Guided Deep Neural Network for Spatial Transcriptomics Analysis of Gene Expression Prediction☆19Oct 20, 2023Updated 2 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆74Nov 23, 2024Updated last year
- Repository for "Quality-Diversity Actor-Critic: Learning High-Performing and Diverse Behaviors via Value and Successor Features Critics" …☆21Jun 16, 2024Updated last year
- This is the official repo for the ICML 2025 paper "Tuning-Free Alignment of Diffusion Models with Direct Noise Optimization" Tang et al☆19Jun 8, 2025Updated 9 months ago
- [ICLR 2025] Official Implementation of ParetoFlow: Guided Flows in Multi-Objective Optimization🧬🧬🧬☆29Mar 3, 2025Updated last year
- Lightweight induced fit docking☆21May 22, 2023Updated 2 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 2 years ago
- [ICLR25] STBLLM: Breaking the 1-Bit Barrier with Structured Binary LLMs☆19Jun 3, 2025Updated 9 months ago