Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
☆283Feb 10, 2024Updated 2 years ago
Alternatives and similar repositories for torsional-diffusion
Users that are interested in torsional-diffusion are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆412May 17, 2023Updated 3 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,513May 2, 2025Updated last year
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆384Apr 17, 2024Updated 2 years ago
- ☆563Jul 10, 2022Updated 3 years ago
- ☆165Mar 14, 2024Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆543Feb 19, 2025Updated last year
- Implementation for SE(3) diffusion model with application to protein backbone generation☆421Jul 3, 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
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆173Sep 29, 2021Updated 4 years ago
- GEOM: Energy-annotated molecular conformations☆247Apr 24, 2022Updated 4 years ago
- EigenFold: Generative Protein Structure Prediction with Diffusion Models☆179Apr 6, 2023Updated 3 years ago
- A Euclidean diffusion model for structure-based drug design.☆504Jun 25, 2025Updated 10 months ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Sep 20, 2021Updated 4 years ago
- ☆24Jul 5, 2023Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A modular framework for neural networks with Euclidean symmetry☆1,252Feb 13, 2026Updated 3 months ago
- Plausibility checks for generated molecule poses.☆375Mar 7, 2026Updated 2 months ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆235Dec 29, 2023Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆297Dec 23, 2025Updated 5 months ago
- ATOM3D: tasks on molecules in three dimensions☆320Mar 2, 2023Updated 3 years ago
- ✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures (NeurIPS 2022)☆361Jun 29, 2023Updated 2 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆282Feb 11, 2025Updated last year
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆527Mar 22, 2026Updated 2 months 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.
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆339Jan 10, 2024Updated 2 years ago
- ☆247May 22, 2023Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆401Nov 16, 2023Updated 2 years ago
- ☆62Oct 25, 2022Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆495May 16, 2026Updated last week
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆203Feb 12, 2023Updated 3 years ago
- Implementation of Chroma, generative models of protein using DDPM and GNNs, in Pytorch☆159Dec 27, 2022Updated 3 years ago
- Implementation of the DDPM + IPA (invariant point attention) for protein generation, as outlined in the paper "Protein Structure and Sequ…☆89Jul 25, 2022Updated 3 years ago
- Training neural network potentials☆476Mar 31, 2026Updated last month
- 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.
- Neural Network Force Field based on PyTorch☆290Feb 10, 2026Updated 3 months ago
- A collection of QM data for training potential functions☆195Feb 25, 2026Updated 2 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Dec 6, 2024Updated last year
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆257Sep 22, 2023Updated 2 years ago
- FoldFlow: SE(3)-Stochastic Flow Matching for Protein Backbone Generation☆286Dec 10, 2024Updated last year
- Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein…☆289Dec 17, 2024Updated last year
- code for the SE3 Transformers paper: https://arxiv.org/abs/2006.10503☆578Apr 3, 2026Updated last month