thu-wangz17 / HermNet
Heterogeneous relational message passing networks (HermNet)
☆15Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for HermNet
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆70Updated last month
- Higher-order equivariant neural networks for charge density prediction in materials☆38Updated 3 weeks ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆81Updated 11 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆81Updated 4 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆66Updated 2 years ago
- ☆28Updated 2 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆42Updated last year
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆78Updated 2 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆103Updated 3 weeks ago
- Official implementation of DeepDFT model☆61Updated last year
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆32Updated 2 months ago
- Scalable graph neural networks for materials property prediction☆48Updated 10 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆41Updated last year
- G-SchNet extension for SchNetPack☆49Updated 2 weeks ago
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆11Updated 11 months ago
- A repository for implementing graph network models based on atomic structures.☆63Updated 3 months ago
- Data and code for graph neural network accelerated molecular dynamics☆36Updated 2 years ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆55Updated last month
- ☆19Updated last year
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆34Updated 5 years ago
- An object-aware diffusion model for generating chemical reactions☆110Updated 5 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆42Updated 3 weeks ago
- Source code for generating materials with 20 space groups using PGCGM☆31Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆17Updated 2 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆11Updated last month
- Composition-Conditioned Crystal GAN pytorch code☆41Updated 2 years ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆24Updated last year
- Implementing PaiNN in Pytorch Geometric☆12Updated 2 years ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆44Updated last year