☆27Dec 8, 2022Updated 3 years ago
Alternatives and similar repositories for pytorch-dimenet
Users that are interested in pytorch-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:
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Oct 21, 2023Updated 2 years ago
- [ICLR 2024] Official Implementation of Long-Short-Range Message-Passing☆19Sep 7, 2025Updated 10 months ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆29Aug 20, 2024Updated last year
- ☆20Jun 3, 2022Updated 4 years ago
- Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures" (NeurIPS 2020 Workshop)☆73Nov 15, 2023Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆357Oct 3, 2023Updated 2 years ago
- ☆28May 24, 2023Updated 3 years ago
- The Element Movers Distance for chemical composition similarity☆38Mar 21, 2025Updated last year
- Heterogeneous relational message passing networks (HermNet)☆14Oct 10, 2022Updated 3 years ago
- ☆14Jan 9, 2025Updated last year
- Codebase for Cormorant Neural Networks☆60May 11, 2022Updated 4 years ago
- Crystal graph convolutional neural networks for predicting material properties.☆33Nov 9, 2022Updated 3 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53May 4, 2026Updated 2 months ago
- A Generative Diffusion Model for Crystal Symmetry☆28Apr 13, 2026Updated 2 months 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.
- ☆59Jul 16, 2021Updated 4 years ago
- ☆13Apr 12, 2022Updated 4 years ago
- a universal machine learning model for predicting properties of Chemical Compounds☆11Sep 30, 2019Updated 6 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Oct 8, 2024Updated last year
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Oct 9, 2023Updated 2 years ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆559Apr 27, 2023Updated 3 years ago
- ☆81Oct 20, 2023Updated 2 years ago
- Simple Vector math library☆11Mar 18, 2017Updated 9 years ago
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆345Apr 10, 2026Updated 3 months ago
- 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.
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆112Dec 15, 2023Updated 2 years ago
- ☆30Nov 12, 2025Updated 7 months ago
- Geometry-aware protein binding site predictor☆28Aug 29, 2024Updated last year
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆25Jun 23, 2022Updated 4 years ago
- ☆11Jan 5, 2022Updated 4 years ago
- ☆11Apr 5, 2024Updated 2 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆937Jun 26, 2026Updated 2 weeks ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆221Apr 26, 2023Updated 3 years ago
- Geometric Vector Perceptron --- a rotation-equivariant GNN for learning from biomolecular structure☆164May 1, 2021Updated 5 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.
- ☆21May 31, 2025Updated last year
- AI for crystal materials☆146Jun 26, 2026Updated last week
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆173Apr 14, 2025Updated last year
- ☆17Jun 24, 2026Updated 2 weeks ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆34Sep 4, 2024Updated last year
- Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".☆17Nov 7, 2024Updated last year