A generative AI framework for 3D molecular generation and data-driven molecular design in computational chemistry.
☆17Aug 9, 2026Updated this week
Alternatives and similar repositories for MolCraftDiffusion
Users that are interested in MolCraftDiffusion are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆17Apr 24, 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
- Modifying Large Language Models for Directed Chemical Space Exploration☆21May 12, 2026Updated 2 months ago
- An official implementation of "Directed Chemical Evolution via Navigating Molecular Encoding Space.", which is a foundational model to br…☆43Feb 3, 2026Updated 6 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆36May 23, 2024Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Service to evaluate quality measure and cohort specifications against a target patient data set.☆11Jun 2, 2022Updated 4 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆20Aug 3, 2026Updated last week
- Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction☆10Jun 16, 2026Updated last month
- Efficient 3D molecular generation with flow-matching and Semla☆62Jun 3, 2026Updated 2 months ago
- High-throughput simulation for crystalline interfaces☆22Jun 14, 2026Updated last month
- ☆20Mar 3, 2026Updated 5 months ago
- Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models☆38Jul 20, 2026Updated 3 weeks ago
- [ICML 25'] Compositional Flows for 3D Molecule and Synthesis Pathway Co-design☆19Dec 1, 2025Updated 8 months ago
- Synthetic Accessibility via Fragment Assembly Generation☆24Jul 3, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- SE(3) Equivariant Flow Matching for Property-Guided Molecule Generation.☆61Jun 2, 2026Updated 2 months ago
- ☆20Dec 5, 2024Updated last year
- Data for our paper "Chemical Reaction Practicality Judgment via Deep Symbol Artificial Intelligence"☆24Aug 4, 2023Updated 3 years ago
- ☆12Oct 14, 2023Updated 2 years ago
- Research repository for diffusion based structure based drug design☆30Mar 12, 2025Updated last year
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Jun 22, 2023Updated 3 years ago
- The official implementation of NeurIPS2024 paper "SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning."☆11May 28, 2025Updated last year
- ☆27Jun 29, 2025Updated last year
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆27Feb 5, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Official repository for MolCRAFT series☆159Oct 27, 2025Updated 9 months ago
- This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)☆53Sep 14, 2023Updated 2 years ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- ☆36Mar 26, 2026Updated 4 months ago
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 6 months ago
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 5 months ago
- Dataset of Organic Photovoltaics☆17Jul 6, 2026Updated last month
- Python and Fortran Numerical Implementations of the Polya Enumeration Theorem☆13Nov 9, 2016Updated 9 years ago
- Official implementation of "FragFM: Hierarchical Framework for Efficient Molecule Generation via Fragment-Level Discrete Flow Matching" (…☆20Apr 24, 2026Updated 3 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Supporting python library for "Deep Learning for Biology".☆32Mar 19, 2026Updated 4 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆833Updated this week
- 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
- [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
- Counterfactual Inference by Machine Learning and Attribution Models☆15Aug 24, 2023Updated 2 years ago
- ☆10Mar 5, 2025Updated last year
- Official code base for "General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design"☆15Jul 18, 2025Updated last year