DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules" (NeurIPS-W 2020)
☆359Oct 3, 2023Updated 2 years ago
Alternatives and similar repositories for dimenet
Users that are interested in dimenet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆223Apr 26, 2023Updated 3 years ago
- Code for training PhysNet models☆117Oct 16, 2022Updated 3 years ago
- SchNet - a deep learning architecture for quantum chemistry☆303Sep 4, 2018Updated 7 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆948Jul 19, 2026Updated last week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆932Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 years ago
- Training neural network potentials☆480Jul 13, 2026Updated 2 weeks ago
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated 2 weeks ago
- Codebase for Cormorant Neural Networks☆60May 11, 2022Updated 4 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆712Apr 21, 2026Updated 3 months ago
- A modular framework for neural networks with Euclidean symmetry☆1,272Feb 13, 2026Updated 5 months ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆559Apr 27, 2023Updated 3 years ago
- Code for Molformer (AAAI 2023)☆96Jun 14, 2025Updated last year
- GEOM: Energy-annotated molecular conformations☆253Apr 24, 2022Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- FAIR Chemistry's library of machine learning methods for chemistry☆2,201Updated this week
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- A collection of QM data for training potential functions☆198Feb 25, 2026Updated 5 months ago
- ☆27Dec 8, 2022Updated 3 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆375Aug 14, 2024Updated last year
- Converts an xyz file to an RDKit mol object☆301Jan 22, 2025Updated last year
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆287Feb 11, 2025Updated last year
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆328Aug 25, 2025Updated 11 months ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆218Sep 20, 2022Updated 3 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction☆87Dec 17, 2024Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53May 4, 2026Updated 2 months ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆464Jul 21, 2026Updated last week
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆441Jun 28, 2022Updated 4 years ago
- Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures" (NeurIPS 2020 Workshop)☆72Nov 15, 2023Updated 2 years ago
- G-SchNet - a generative model for 3d molecular structures☆144Mar 24, 2023Updated 3 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆547Feb 19, 2025Updated last year
- E(3) Steerable Graph Neural Network☆128Feb 10, 2023Updated 3 years ago
- Crystal graph convolutional neural networks for predicting material properties.☆885Sep 6, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Deep learning for molecules quantum chemistry properties prediction☆39Apr 14, 2021Updated 5 years ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆471Apr 18, 2026Updated 3 months ago
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated last month
- Pytorch differentiable molecular dynamics☆187Sep 5, 2022Updated 3 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆195Jul 11, 2026Updated 2 weeks ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆332Apr 7, 2025Updated last year
- Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch☆532Dec 6, 2024Updated last year