☆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 7 months ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆29Aug 20, 2024Updated last year
- ☆20Jun 3, 2022Updated 3 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
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆353Oct 3, 2023Updated 2 years ago
- ☆27May 24, 2023Updated 2 years ago
- The Element Movers Distance for chemical composition similarity☆37Mar 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 3 years ago
- Crystal graph convolutional neural networks for predicting material properties.☆33Nov 9, 2022Updated 3 years ago
- A Generative Diffusion Model for Crystal Symmetry☆25Updated this week
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53Jun 13, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆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]☆27Oct 8, 2024Updated last year
- Implementation of Differentiable Molecular Simulations with torchMD.☆16Oct 9, 2023Updated 2 years ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆555Apr 27, 2023Updated 2 years ago
- ☆81Oct 20, 2023Updated 2 years ago
- Simple Vector math library☆11Mar 18, 2017Updated 9 years ago
- ☆27Nov 12, 2025Updated 5 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆337Apr 10, 2026Updated last week
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆109Dec 15, 2023Updated 2 years ago
- Geometry-aware protein binding site predictor☆25Aug 29, 2024Updated last year
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆24Jun 23, 2022Updated 3 years ago
- ☆11Jan 5, 2022Updated 4 years ago
- ☆10Apr 5, 2024Updated 2 years ago
- Geometric Vector Perceptron --- a rotation-equivariant GNN for learning from biomolecular structure☆163May 1, 2021Updated 4 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆895Mar 25, 2026Updated 3 weeks ago
- AI for crystal materials☆126Updated this week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆219Apr 26, 2023Updated 2 years ago
- ☆22May 31, 2025Updated 10 months ago
- ☆12Jan 16, 2024Updated 2 years ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆166Apr 14, 2025Updated last year
- [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"☆33Sep 4, 2024Updated last year
- Training neural network potentials☆472Mar 31, 2026Updated 2 weeks ago