GEOM: Energy-annotated molecular conformations
☆240Apr 24, 2022Updated 3 years ago
Alternatives and similar repositories for geom
Users that are interested in geom are comparing it to the libraries listed below
Sorting:
- Neural Network Force Field based on PyTorch☆285Feb 10, 2026Updated 2 weeks ago
- Geometric Latent Diffusion Models for 3D Molecule Generation☆271Jun 9, 2023Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Aug 3, 2021Updated 4 years ago
- ATOM3D: tasks on molecules in three dimensions☆318Mar 2, 2023Updated 2 years ago
- ☆166Mar 14, 2024Updated last year
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆405May 17, 2023Updated 2 years ago
- Generative model for molecular distance geometry☆38Mar 24, 2023Updated 2 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆369Apr 17, 2024Updated last year
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆172Sep 29, 2021Updated 4 years ago
- ☆171Feb 28, 2022Updated 3 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆281Feb 10, 2024Updated 2 years ago
- A collection of QM data for training potential functions☆189Feb 18, 2025Updated last year
- ☆63Oct 25, 2022Updated 3 years ago
- Molecular Processing Made Easy.☆528Jun 10, 2024Updated last year
- Molecular Out-Of-Distribution☆39Apr 16, 2025Updated 10 months ago
- ☆549Jul 10, 2022Updated 3 years ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆351Oct 3, 2023Updated 2 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆424Jun 28, 2022Updated 3 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆187Jan 22, 2026Updated last month
- ☆69May 11, 2022Updated 3 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆210Sep 20, 2022Updated 3 years ago
- Converts an xyz file to an RDKit mol object☆296Jan 22, 2025Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆536Feb 19, 2025Updated last year
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆685Jan 7, 2026Updated last month
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆126Jul 23, 2023Updated 2 years ago
- Benchmarks for generative chemistry☆497Feb 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.☆173Oct 8, 2023Updated 2 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆830May 17, 2025Updated 9 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆384Nov 16, 2023Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Apr 4, 2023Updated 2 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Jul 17, 2023Updated 2 years ago
- Plausibility checks for generated molecule poses.☆355Feb 9, 2026Updated 2 weeks ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆132Jun 5, 2024Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆216Jul 29, 2024Updated last year
- NequIP is a code for building E(3)-equivariant interatomic potentials☆868Updated this week
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆355Feb 13, 2026Updated 2 weeks ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Oct 21, 2022Updated 3 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆323Jan 10, 2024Updated 2 years ago