ccr-cheng / InfGCN-pytorch
Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.
☆11Updated 11 months ago
Related projects ⓘ
Alternatives and complementary repositories for InfGCN-pytorch
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆11Updated last month
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆18Updated 2 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆42Updated last year
- ☆33Updated last year
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆70Updated last month
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆17Updated 2 years ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆32Updated 2 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆81Updated 4 months ago
- Data and code for graph neural network accelerated molecular dynamics☆36Updated 2 years ago
- Heterogeneous relational message passing networks (HermNet)☆15Updated 2 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆13Updated last year
- Jax / Haiku implementation of DimeNet++.☆18Updated 2 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆103Updated 3 weeks ago
- Higher order equivariant graph neural networks for 3D point clouds☆33Updated last year
- Multi-modal conditioning diffusion model for MOFs generation☆14Updated last week
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆42Updated 3 weeks ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆54Updated 2 weeks ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆41Updated last year
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆25Updated 5 months ago
- Higher-order equivariant neural networks for charge density prediction in materials☆38Updated 3 weeks ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆11Updated last month
- ☆20Updated 10 months ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆31Updated 7 months ago
- Text-based modeling of materials.☆25Updated 3 weeks ago
- Official implementation of DeepDFT model☆61Updated last year
- ☆23Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆66Updated 2 years ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆81Updated 11 months ago
- G-SchNet extension for SchNetPack☆49Updated 2 weeks ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆55Updated last month