☆165Mar 14, 2024Updated 2 years ago
Alternatives and similar repositories for GeoMol
Users that are interested in GeoMol 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 Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆289Feb 10, 2024Updated 2 years ago
- Generative model for molecular distance geometry☆38Mar 24, 2023Updated 3 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆172Sep 29, 2021Updated 5 years ago
- GEOM: Energy-annotated molecular conformations☆264Apr 24, 2022Updated 4 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 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.
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆171Oct 8, 2023Updated 3 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆555Feb 19, 2025Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆47Aug 3, 2021Updated 5 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- ☆171Feb 28, 2022Updated 4 years ago
- ☆20Jun 21, 2022Updated 4 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆35Oct 15, 2022Updated 4 years ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆421May 17, 2023Updated 3 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆402Apr 17, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Open source code for TankBind. Galixir Tenchnologies☆190Nov 1, 2023Updated 3 years ago
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆264Sep 22, 2023Updated 3 years ago
- ☆64Oct 25, 2022Updated 4 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Sep 20, 2021Updated 5 years ago
- Deep generative models of voxel grids for structure-based drug discovery☆239Mar 10, 2023Updated 3 years ago
- Molecular Processing Made Easy.☆557Sep 9, 2026Updated 2 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 2022Updated 4 years ago
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 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.
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Aug 3, 2021Updated 5 years ago
- ☆577Jul 10, 2022Updated 4 years ago
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated last year
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Scoring of shape and ESP similarity with RDKit☆236Aug 19, 2025Updated last year
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆90Sep 2, 2025Updated last year
- ☆77Sep 19, 2022Updated 4 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.
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,600May 2, 2025Updated last year
- Official Repository for the Uni-Mol Series Methods☆1,177May 29, 2025Updated last year
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆128Jul 23, 2023Updated 3 years ago
- G-SchNet - a generative model for 3d molecular structures☆146Mar 24, 2023Updated 3 years ago
- Δ-QML for medicinal chemistry☆112May 5, 2025Updated last year
- active learning for accelerated high-throughput virtual screening☆215Jun 15, 2024Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,523Nov 2, 2026Updated last week
Are these results useful?