Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.
☆17Dec 5, 2023Updated 2 years ago
Alternatives and similar repositories for InfGCN-pytorch
Users that are interested in InfGCN-pytorch are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆42Sep 19, 2024Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆42Dec 17, 2024Updated last year
- A Machine Learning Benchmark for Predicting Enhanced-Precision Electronic Charge Density in Crystalline Inorganic Materials☆15Feb 9, 2025Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Sep 22, 2023Updated 3 years ago
- Official implementation of DeepDFT model☆91Feb 28, 2023Updated 3 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.
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆78Feb 21, 2025Updated last year
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆24Sep 3, 2024Updated 2 years ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- Electronic Structure Guided Inverse Design Using Generative Models☆14Jul 7, 2026Updated 3 months ago
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆353Apr 10, 2026Updated 6 months ago
- ☆14Dec 6, 2023Updated 2 years ago
- ☆14Nov 2, 2024Updated 2 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- ☆16Nov 29, 2023Updated 2 years 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.
- This is the official repository for our paper "UniSim: A Unified Simulator for Time-Coarsened Dynamics of Biomolecules" published in ICML…☆19Apr 14, 2026Updated 6 months ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆74Nov 2, 2024Updated 2 years ago
- ☆18May 22, 2025Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆52May 4, 2026Updated 5 months ago
- Diffusion Probabilistic CDVAE☆25Dec 7, 2023Updated 2 years ago
- Implementation of NeurIPS24 paper "Generalized Protein Pocket Generation with Prior-Informed Flow Matching"☆21May 15, 2025Updated last year
- The TB2J interface to OpenMX.☆11Apr 7, 2026Updated 6 months ago
- [ICML 2024] Official implementation of FastEGNN: Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes …☆32Jun 25, 2025Updated last year
- Computational chemistry benchmark data sets for non-covalent interactions☆30Jan 13, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆31Aug 20, 2024Updated 2 years ago
- Deep Residual Learning for Molecular Force Fields☆13Aug 12, 2026Updated 2 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated last year
- [ICLR 2026] Advancing Universal Deep Learning for Electronic-Structure Hamiltonian Prediction of Materials☆29Oct 18, 2026Updated 2 weeks ago
- 🌟 [NeurIPS '25 Spotlight] Official implement of QHFlow for DFT Hamiltonian prediction☆32Dec 6, 2025Updated 10 months ago
- NeuralDMD for Imaging from Sparse Observations☆12Jul 9, 2025Updated last year
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆35Oct 15, 2022Updated 4 years ago
- Library for solving linear problems in materials science☆11Jun 29, 2026Updated 4 months ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year
- 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.
- Package for creating and optimizing lattice matched and domain matched epitaxial interfaces.☆12Jan 6, 2025Updated last year
- ☆12May 3, 2026Updated 6 months ago
- ☆13Dec 13, 2023Updated 2 years ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆115Dec 15, 2023Updated 2 years ago
- ☆14Oct 2, 2024Updated 2 years ago
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆56Updated this week