GEOM: Energy-annotated molecular conformations
☆246Apr 24, 2022Updated 4 years ago
Alternatives and similar repositories for geom
Users that are interested in geom are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Neural Network Force Field based on PyTorch☆290Feb 10, 2026Updated 2 months ago
- Geometric Latent Diffusion Models for 3D Molecule Generation☆276Jun 9, 2023Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆47Aug 3, 2021Updated 4 years ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆410May 17, 2023Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆318Mar 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.
- ☆165Mar 14, 2024Updated 2 years ago
- ☆62Oct 25, 2022Updated 3 years ago
- Generative model for molecular distance geometry☆38Mar 24, 2023Updated 3 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆282Feb 10, 2024Updated 2 years ago
- ☆170Feb 28, 2022Updated 4 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆173Sep 29, 2021Updated 4 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆378Apr 17, 2024Updated 2 years ago
- ☆560Jul 10, 2022Updated 3 years ago
- ☆69May 11, 2022Updated 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.
- A collection of QM data for training potential functions☆195Feb 25, 2026Updated 2 months ago
- Molecular Out-Of-Distribution☆39Apr 16, 2025Updated last year
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆355Oct 3, 2023Updated 2 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆436Jun 28, 2022Updated 3 years ago
- Molecular Processing Made Easy.☆534Jun 10, 2024Updated last year
- Plausibility checks for generated molecule poses.☆376Mar 7, 2026Updated last month
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆398Nov 16, 2023Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- ☆24Jul 5, 2023Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆130Jun 5, 2024Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆542Feb 19, 2025Updated last year
- Geometric super-resolution for molecular geometries☆42Jun 15, 2022Updated 3 years ago
- ☆14Jun 4, 2021Updated 4 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- Converts an xyz file to an RDKit mol object☆299Jan 22, 2025Updated last year
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆699Apr 21, 2026Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆192Jan 22, 2026Updated 3 months ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆212Sep 20, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆536Feb 23, 2022Updated 4 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆336Jan 10, 2024Updated 2 years ago
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆127Jul 23, 2023Updated 2 years ago
- Benchmarks for generative chemistry☆515Feb 11, 2024Updated 2 years ago
- 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 2 years ago
- Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch☆525Dec 6, 2024Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆50Oct 21, 2022Updated 3 years ago