ccr-cheng / InfGCN-pytorchLinks
Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.
☆15Updated last year
Alternatives and similar repositories for InfGCN-pytorch
Users that are interested in InfGCN-pytorch are comparing it to the libraries listed below
Sorting:
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆60Updated 10 months ago
- Multi-modal conditioning diffusion model for MOFs generation☆34Updated last month
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 9 months ago
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆99Updated 3 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆52Updated 6 months ago
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆23Updated last year
- Higher-order equivariant neural networks for charge density prediction in materials☆61Updated 7 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆46Updated last month
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 10 months ago
- ☆20Updated 2 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆51Updated 3 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆125Updated 5 months ago
- Data and code for graph neural network accelerated molecular dynamics☆42Updated 3 years ago
- ☆19Updated 2 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆25Updated 11 months ago
- ☆59Updated 9 months ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆54Updated 2 years ago
- A repository for implementing graph network models based on atomic structures.☆93Updated last year
- List of Geometric GNNs for 3D atomic systems☆115Updated last year
- An object-aware diffusion model for generating chemical reactions☆138Updated last year
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆38Updated 7 months ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 3 years ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆20Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆103Updated last year
- Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"☆27Updated 2 months ago
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆25Updated 3 weeks ago
- G-SchNet extension for SchNetPack☆60Updated 10 months ago