Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
☆289Feb 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).☆417May 17, 2023Updated 3 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,579May 2, 2025Updated last year
- ☆165Mar 14, 2024Updated 2 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆400Apr 17, 2024Updated 2 years ago
- ☆575Jul 10, 2022Updated 4 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.
- Implementation for SE(3) diffusion model with application to protein backbone generation☆425Jul 3, 2023Updated 3 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆551Feb 19, 2025Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆108Jul 30, 2024Updated 2 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆172Sep 29, 2021Updated 5 years ago
- GEOM: Energy-annotated molecular conformations☆258Apr 24, 2022Updated 4 years ago
- A Euclidean diffusion model for structure-based drug design.☆532Jun 25, 2025Updated last year
- EigenFold: Generative Protein Structure Prediction with Diffusion Models☆179Apr 6, 2023Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Sep 20, 2021Updated 5 years ago
- Plausibility checks for generated molecule poses.☆411Oct 3, 2026Updated last week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆245Dec 29, 2023Updated 2 years ago
- A modular framework for neural networks with Euclidean symmetry☆1,288Feb 13, 2026Updated 7 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆309Dec 23, 2025Updated 9 months ago
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- ✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures (NeurIPS 2022)☆370Jun 29, 2023Updated 3 years ago
- ☆25Jul 5, 2023Updated 3 years ago
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆290Feb 11, 2025Updated last year
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆547Mar 22, 2026Updated 6 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.
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆347Jan 10, 2024Updated 2 years ago
- ☆256May 22, 2023Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆413Nov 16, 2023Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- ☆64Oct 25, 2022Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆548Updated this week
- Implementation of Chroma, generative models of protein using DDPM and GNNs, in Pytorch☆160Dec 27, 2022Updated 3 years ago
- A collection of QM data for training potential functions☆205Feb 25, 2026Updated 7 months ago
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated 2 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Implementation of the DDPM + IPA (invariant point attention) for protein generation, as outlined in the paper "Protein Structure and Sequ…☆89Jul 25, 2022Updated 4 years ago
- Training neural network potentials☆484Oct 2, 2026Updated last week
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆35Oct 15, 2022Updated 3 years ago
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆262Sep 22, 2023Updated 3 years ago
- Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein…☆290Dec 17, 2024Updated last year
- FoldFlow: SE(3)-Stochastic Flow Matching for Protein Backbone Generation☆300Dec 10, 2024Updated last year
- code for the SE3 Transformers paper: https://arxiv.org/abs/2006.10503☆584Apr 3, 2026Updated 6 months ago