Official repository for MolCRAFT series
☆159Oct 27, 2025Updated 9 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)☆346Jan 10, 2024Updated 2 years ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆60Jun 4, 2024Updated 2 years ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆73Jul 27, 2023Updated 3 years ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆61Sep 6, 2024Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆242Mar 22, 2026Updated 4 months ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆163May 14, 2025Updated last year
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆32Aug 2, 2026Updated last week
- A refined evaluation pipeline for 3D molecular generative models trained on GEOM-Drugs.☆16Sep 10, 2025Updated 11 months ago
- ☆158Jul 31, 2025Updated last year
- Multi-domain Distribution Learning for De Novo Drug Design☆165Jan 26, 2026Updated 6 months ago
- 3D_Molecular_Generation☆116Nov 23, 2024Updated last year
- Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >☆328Sep 14, 2025Updated 10 months ago
- ☆81Feb 17, 2026Updated 5 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Papers about Structure-based Drug Design (SBDD)☆153Sep 1, 2025Updated 11 months ago
- [ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation☆39Sep 6, 2024Updated last year
- [Sci. Adv. 2026] The official repository of our paper "Steering Semi-flexible Molecular Diffusion Model for Structure-Based Drug Design w…☆32May 2, 2026Updated 3 months ago
- PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/artic…☆40Jan 26, 2026Updated 6 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆78Nov 23, 2024Updated last year
- [AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design☆22Mar 31, 2024Updated 2 years ago
- ☆42Jun 3, 2025Updated last year
- ☆19Oct 26, 2024Updated last year
- ☆39Jun 30, 2024Updated 2 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆408Nov 16, 2023Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆524Jun 25, 2025Updated last year
- ☆76Nov 7, 2025Updated 9 months ago
- Plausibility checks for generated molecule poses.☆398Mar 7, 2026Updated 5 months ago
- ☆42Mar 26, 2025Updated last year
- Pocket Detection part of "Drug The Whole Genome" project☆16Feb 3, 2026Updated 6 months ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆44Apr 2, 2025Updated last year
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆44May 30, 2024Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆94Mar 31, 2026Updated 4 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Implementation of the Paper "Physics Informed Diffusion Model for Protein Pocket Specific 3D Molecular Generation" published in Computers…☆16Mar 14, 2024Updated 2 years ago
- A template for deep learning projects.☆16May 7, 2025Updated last year
- Token-Mol 1.0:tokenized drug design with large language model☆64Jun 1, 2026Updated 2 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆36May 23, 2024Updated 2 years ago
- ☆15Apr 30, 2025Updated last year
- ☆21May 28, 2025Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago