Official repository for MolCRAFT series
☆155Oct 27, 2025Updated 7 months ago
Alternatives and similar repositories for MolCRAFT
Users that are interested in MolCRAFT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆38Jan 23, 2024Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆341Jan 10, 2024Updated 2 years ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆73Jul 27, 2023Updated 2 years ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆59Jun 4, 2024Updated 2 years ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆59Sep 6, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆161May 14, 2025Updated last year
- A template for deep learning projects.☆16May 7, 2025Updated last year
- ☆156Jul 31, 2025Updated 10 months ago
- ☆38Jun 30, 2024Updated last year
- Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >☆328Sep 14, 2025Updated 9 months ago
- ☆41Jun 3, 2025Updated last year
- Papers about Structure-based Drug Design (SBDD)☆152Sep 1, 2025Updated 9 months ago
- ☆42Mar 26, 2025Updated last year
- A Euclidean diffusion model for structure-based drug design.☆508Jun 25, 2025Updated 11 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Diffusion model based protein-ligand flexible docking method☆117Oct 30, 2024Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆403Nov 16, 2023Updated 2 years ago
- [AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design☆21Mar 31, 2024Updated 2 years ago
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆44May 30, 2024Updated 2 years ago
- 3D_Molecular_Generation☆115Nov 23, 2024Updated last year
- ☆24Jul 5, 2023Updated 2 years ago
- PoseX: A Molecular Docking Benchmark☆80Mar 23, 2026Updated 2 months ago
- ☆19Oct 26, 2024Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- [ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation☆39Sep 6, 2024Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 2 years ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆106Jul 30, 2024Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆77Nov 23, 2024Updated last year
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆203Apr 26, 2026Updated last month
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Dec 6, 2024Updated last year
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆51Jul 17, 2023Updated 2 years ago
- ☆24May 18, 2026Updated 3 weeks ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆205Feb 12, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Interface-aware molecular generative framework for protein-protein interaction modulators☆20Dec 22, 2024Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆97Nov 3, 2024Updated last year
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆21May 22, 2025Updated last year
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆43Apr 2, 2025Updated last year
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Updated this week
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year